Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:32 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: ./SrSiO3.save/ 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 31 18 5 787 341 59 Max 32 19 6 791 354 64 Sum 1117 665 213 28425 12557 2205 bravais-lattice index = 14 lattice parameter (alat) = 6.6205 a.u. unit-cell volume = 290.1788 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.620466 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 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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= 347 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0000000 0.0111111 -0.0000000), wk = 0.0028818 k( 3) = ( 0.0000000 0.0222222 -0.0000000), wk = 0.0028818 k( 4) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0028818 k( 5) = ( 0.0000000 0.0444444 -0.0000000), wk = 0.0028818 k( 6) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0028818 k( 7) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0028818 k( 8) = ( 0.0000000 0.0777778 -0.0000000), wk = 0.0028818 k( 9) = ( 0.0000000 0.0888889 -0.0000000), wk = 0.0028818 k( 10) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0028818 k( 11) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0028818 k( 12) = ( 0.0000000 0.1222222 -0.0000000), wk = 0.0028818 k( 13) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0028818 k( 14) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0028818 k( 15) = ( 0.0000000 0.1555556 -0.0000000), wk = 0.0028818 k( 16) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0028818 k( 17) = ( 0.0000000 0.1777778 -0.0000000), wk = 0.0028818 k( 18) = ( 0.0000000 0.1888889 -0.0000000), wk = 0.0028818 k( 19) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0028818 k( 20) = ( 0.0000000 0.2111111 -0.0000000), wk = 0.0028818 k( 21) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0028818 k( 22) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0028818 k( 23) = ( 0.0000000 0.2444444 -0.0000000), wk = 0.0028818 k( 24) = ( 0.0000000 0.2555556 -0.0000000), wk = 0.0028818 k( 25) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0028818 k( 26) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0028818 k( 27) = ( 0.0000000 0.2888889 -0.0000000), wk = 0.0028818 k( 28) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0028818 k( 29) = ( 0.0000000 0.3111111 -0.0000000), wk = 0.0028818 k( 30) = ( 0.0000000 0.3222222 -0.0000000), wk = 0.0028818 k( 31) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0028818 k( 32) = ( 0.0000000 0.3444444 -0.0000000), wk = 0.0028818 k( 33) = ( 0.0000000 0.3555556 -0.0000000), wk = 0.0028818 k( 34) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0028818 k( 35) = ( 0.0000000 0.3777778 -0.0000000), wk = 0.0028818 k( 36) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0028818 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0028818 k( 38) = ( 0.0000000 0.4111111 -0.0000000), wk = 0.0028818 k( 39) = ( 0.0000000 0.4222222 -0.0000000), wk = 0.0028818 k( 40) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0028818 k( 41) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0028818 k( 42) = ( 0.0000000 0.4555556 -0.0000000), wk = 0.0028818 k( 43) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0028818 k( 44) = ( 0.0000000 0.4777778 -0.0000000), wk = 0.0028818 k( 45) = ( 0.0000000 0.4888889 -0.0000000), wk = 0.0028818 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028818 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028818 k( 48) = ( 0.0111111 0.5000000 -0.0000000), wk = 0.0028818 k( 49) = ( 0.0222222 0.5000000 -0.0000000), wk = 0.0028818 k( 50) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0028818 k( 51) = ( 0.0444444 0.5000000 -0.0000000), wk = 0.0028818 k( 52) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0028818 k( 53) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0028818 k( 54) = ( 0.0777778 0.5000000 -0.0000000), wk = 0.0028818 k( 55) = ( 0.0888889 0.5000000 -0.0000000), wk = 0.0028818 k( 56) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0028818 k( 57) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0028818 k( 58) = ( 0.1222222 0.5000000 -0.0000000), wk = 0.0028818 k( 59) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0028818 k( 60) = ( 0.1444444 0.5000000 -0.0000000), wk = 0.0028818 k( 61) = ( 0.1555556 0.5000000 -0.0000000), wk = 0.0028818 k( 62) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0028818 k( 63) = ( 0.1777778 0.5000000 -0.0000000), wk = 0.0028818 k( 64) = ( 0.1888889 0.5000000 -0.0000000), wk = 0.0028818 k( 65) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0028818 k( 66) = ( 0.2111111 0.5000000 -0.0000000), wk = 0.0028818 k( 67) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0028818 k( 68) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0028818 k( 69) = ( 0.2444444 0.5000000 -0.0000000), wk = 0.0028818 k( 70) = ( 0.2555556 0.5000000 -0.0000000), wk = 0.0028818 k( 71) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0028818 k( 72) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0028818 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0028818 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0028818 k( 75) = ( 0.3111111 0.5000000 -0.0000000), wk = 0.0028818 k( 76) = ( 0.3222222 0.5000000 -0.0000000), wk = 0.0028818 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0028818 k( 78) = ( 0.3444444 0.5000000 -0.0000000), wk = 0.0028818 k( 79) = ( 0.3555556 0.5000000 -0.0000000), wk = 0.0028818 k( 80) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0028818 k( 81) = ( 0.3777778 0.5000000 -0.0000000), wk = 0.0028818 k( 82) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0028818 k( 83) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0028818 k( 84) = ( 0.4111111 0.5000000 -0.0000000), wk = 0.0028818 k( 85) = ( 0.4222222 0.5000000 -0.0000000), wk = 0.0028818 k( 86) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0028818 k( 87) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0028818 k( 88) = ( 0.4555556 0.5000000 -0.0000000), wk = 0.0028818 k( 89) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0028818 k( 90) = ( 0.4777778 0.5000000 -0.0000000), wk = 0.0028818 k( 91) = ( 0.4888889 0.5000000 -0.0000000), wk = 0.0028818 k( 92) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028818 k( 93) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028818 k( 94) = ( 0.4921875 0.4921875 -0.0000000), wk = 0.0028818 k( 95) = ( 0.4843750 0.4843750 -0.0000000), wk = 0.0028818 k( 96) = ( 0.4765625 0.4765625 -0.0000000), wk = 0.0028818 k( 97) = ( 0.4687500 0.4687500 -0.0000000), wk = 0.0028818 k( 98) = ( 0.4609375 0.4609375 -0.0000000), wk = 0.0028818 k( 99) = ( 0.4531250 0.4531250 -0.0000000), wk = 0.0028818 k( 100) = ( 0.4453125 0.4453125 -0.0000000), wk = 0.0028818 k( 101) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0028818 k( 102) = ( 0.4296875 0.4296875 -0.0000000), wk = 0.0028818 k( 103) = ( 0.4218750 0.4218750 -0.0000000), wk = 0.0028818 k( 104) = ( 0.4140625 0.4140625 -0.0000000), wk = 0.0028818 k( 105) = ( 0.4062500 0.4062500 -0.0000000), wk = 0.0028818 k( 106) = ( 0.3984375 0.3984375 -0.0000000), wk = 0.0028818 k( 107) = ( 0.3906250 0.3906250 -0.0000000), wk = 0.0028818 k( 108) = ( 0.3828125 0.3828125 -0.0000000), wk = 0.0028818 k( 109) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0028818 k( 110) = ( 0.3671875 0.3671875 -0.0000000), wk = 0.0028818 k( 111) = ( 0.3593750 0.3593750 -0.0000000), wk = 0.0028818 k( 112) = ( 0.3515625 0.3515625 -0.0000000), wk = 0.0028818 k( 113) = ( 0.3437500 0.3437500 -0.0000000), wk = 0.0028818 k( 114) = ( 0.3359375 0.3359375 -0.0000000), wk = 0.0028818 k( 115) = ( 0.3281250 0.3281250 -0.0000000), wk = 0.0028818 k( 116) = ( 0.3203125 0.3203125 -0.0000000), wk = 0.0028818 k( 117) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0028818 k( 118) = ( 0.3046875 0.3046875 -0.0000000), wk = 0.0028818 k( 119) = ( 0.2968750 0.2968750 -0.0000000), wk = 0.0028818 k( 120) = ( 0.2890625 0.2890625 -0.0000000), wk = 0.0028818 k( 121) = ( 0.2812500 0.2812500 -0.0000000), wk = 0.0028818 k( 122) = ( 0.2734375 0.2734375 -0.0000000), wk = 0.0028818 k( 123) = ( 0.2656250 0.2656250 -0.0000000), wk = 0.0028818 k( 124) = ( 0.2578125 0.2578125 -0.0000000), wk = 0.0028818 k( 125) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028818 k( 126) = ( 0.2421875 0.2421875 -0.0000000), wk = 0.0028818 k( 127) = ( 0.2343750 0.2343750 -0.0000000), wk = 0.0028818 k( 128) = ( 0.2265625 0.2265625 -0.0000000), wk = 0.0028818 k( 129) = ( 0.2187500 0.2187500 -0.0000000), wk = 0.0028818 k( 130) = ( 0.2109375 0.2109375 -0.0000000), wk = 0.0028818 k( 131) = ( 0.2031250 0.2031250 -0.0000000), wk = 0.0028818 k( 132) = ( 0.1953125 0.1953125 -0.0000000), wk = 0.0028818 k( 133) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0028818 k( 134) = ( 0.1796875 0.1796875 -0.0000000), wk = 0.0028818 k( 135) = ( 0.1718750 0.1718750 -0.0000000), wk = 0.0028818 k( 136) = ( 0.1640625 0.1640625 -0.0000000), wk = 0.0028818 k( 137) = ( 0.1562500 0.1562500 -0.0000000), wk = 0.0028818 k( 138) = ( 0.1484375 0.1484375 -0.0000000), wk = 0.0028818 k( 139) = ( 0.1406250 0.1406250 -0.0000000), wk = 0.0028818 k( 140) = ( 0.1328125 0.1328125 -0.0000000), wk = 0.0028818 k( 141) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0028818 k( 142) = ( 0.1171875 0.1171875 -0.0000000), wk = 0.0028818 k( 143) = ( 0.1093750 0.1093750 -0.0000000), wk = 0.0028818 k( 144) = ( 0.1015625 0.1015625 -0.0000000), wk = 0.0028818 k( 145) = ( 0.0937500 0.0937500 -0.0000000), wk = 0.0028818 k( 146) = ( 0.0859375 0.0859375 -0.0000000), wk = 0.0028818 k( 147) = ( 0.0781250 0.0781250 -0.0000000), wk = 0.0028818 k( 148) = ( 0.0703125 0.0703125 -0.0000000), wk = 0.0028818 k( 149) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0028818 k( 150) = ( 0.0546875 0.0546875 -0.0000000), wk = 0.0028818 k( 151) = ( 0.0468750 0.0468750 -0.0000000), wk = 0.0028818 k( 152) = ( 0.0390625 0.0390625 -0.0000000), wk = 0.0028818 k( 153) = ( 0.0312500 0.0312500 -0.0000000), wk = 0.0028818 k( 154) = ( 0.0234375 0.0234375 -0.0000000), wk = 0.0028818 k( 155) = ( 0.0156250 0.0156250 -0.0000000), wk = 0.0028818 k( 156) = ( 0.0078125 0.0078125 -0.0000000), wk = 0.0028818 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 159) = ( 0.0064103 0.0064103 0.0064103), wk = 0.0028818 k( 160) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0028818 k( 161) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0028818 k( 162) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0028818 k( 163) = ( 0.0320513 0.0320513 0.0320513), wk = 0.0028818 k( 164) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0028818 k( 165) = ( 0.0448718 0.0448718 0.0448718), wk = 0.0028818 k( 166) = ( 0.0512821 0.0512820 0.0512820), wk = 0.0028818 k( 167) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0028818 k( 168) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0028818 k( 169) = ( 0.0705128 0.0705128 0.0705128), wk = 0.0028818 k( 170) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0028818 k( 171) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0028818 k( 172) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0028818 k( 173) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0028818 k( 174) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0028818 k( 175) = ( 0.1089744 0.1089744 0.1089744), wk = 0.0028818 k( 176) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0028818 k( 177) = ( 0.1217949 0.1217949 0.1217949), wk = 0.0028818 k( 178) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0028818 k( 179) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0028818 k( 180) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0028818 k( 181) = ( 0.1474359 0.1474359 0.1474359), wk = 0.0028818 k( 182) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0028818 k( 183) = ( 0.1602564 0.1602564 0.1602564), wk = 0.0028818 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028818 k( 185) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0028818 k( 186) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0028818 k( 187) = ( 0.1858974 0.1858974 0.1858974), wk = 0.0028818 k( 188) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0028818 k( 189) = ( 0.1987180 0.1987179 0.1987179), wk = 0.0028818 k( 190) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0028818 k( 191) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0028818 k( 192) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0028818 k( 193) = ( 0.2243590 0.2243590 0.2243590), wk = 0.0028818 k( 194) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0028818 k( 195) = ( 0.2371795 0.2371795 0.2371795), wk = 0.0028818 k( 196) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0028818 k( 197) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028818 k( 198) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0028818 k( 199) = ( 0.2628205 0.2628205 0.2628205), wk = 0.0028818 k( 200) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0028818 k( 201) = ( 0.2756410 0.2756410 0.2756410), wk = 0.0028818 k( 202) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0028818 k( 203) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0028818 k( 204) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0028818 k( 205) = ( 0.3012821 0.3012820 0.3012820), wk = 0.0028818 k( 206) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0028818 k( 207) = ( 0.3141026 0.3141026 0.3141026), wk = 0.0028818 k( 208) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0028818 k( 209) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0028818 k( 210) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028818 k( 211) = ( 0.3397436 0.3397436 0.3397436), wk = 0.0028818 k( 212) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0028818 k( 213) = ( 0.3525641 0.3525641 0.3525641), wk = 0.0028818 k( 214) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0028818 k( 215) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0028818 k( 216) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0028818 k( 217) = ( 0.3782051 0.3782051 0.3782051), wk = 0.0028818 k( 218) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0028818 k( 219) = ( 0.3910256 0.3910256 0.3910256), wk = 0.0028818 k( 220) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0028818 k( 221) = ( 0.4038462 0.4038461 0.4038461), wk = 0.0028818 k( 222) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0028818 k( 223) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0028818 k( 224) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0028818 k( 225) = ( 0.4294872 0.4294872 0.4294872), wk = 0.0028818 k( 226) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0028818 k( 227) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0028818 k( 228) = ( 0.4487179 0.4487179 0.4487179), wk = 0.0028818 k( 229) = ( 0.4551282 0.4551282 0.4551282), wk = 0.0028818 k( 230) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0028818 k( 231) = ( 0.4679487 0.4679487 0.4679487), wk = 0.0028818 k( 232) = ( 0.4743590 0.4743590 0.4743590), wk = 0.0028818 k( 233) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0028818 k( 234) = ( 0.4871795 0.4871795 0.4871795), wk = 0.0028818 k( 235) = ( 0.4935897 0.4935897 0.4935897), wk = 0.0028818 k( 236) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 238) = ( 0.4921875 0.5000000 0.4921875), wk = 0.0028818 k( 239) = ( 0.4843750 0.5000000 0.4843750), wk = 0.0028818 k( 240) = ( 0.4765625 0.5000000 0.4765625), wk = 0.0028818 k( 241) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0028818 k( 242) = ( 0.4609375 0.5000000 0.4609375), wk = 0.0028818 k( 243) = ( 0.4531250 0.5000000 0.4531250), wk = 0.0028818 k( 244) = ( 0.4453125 0.5000000 0.4453125), wk = 0.0028818 k( 245) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0028818 k( 246) = ( 0.4296875 0.5000000 0.4296875), wk = 0.0028818 k( 247) = ( 0.4218750 0.5000000 0.4218750), wk = 0.0028818 k( 248) = ( 0.4140625 0.5000000 0.4140625), wk = 0.0028818 k( 249) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0028818 k( 250) = ( 0.3984375 0.5000000 0.3984375), wk = 0.0028818 k( 251) = ( 0.3906250 0.5000000 0.3906250), wk = 0.0028818 k( 252) = ( 0.3828125 0.5000000 0.3828125), wk = 0.0028818 k( 253) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0028818 k( 254) = ( 0.3671875 0.5000000 0.3671875), wk = 0.0028818 k( 255) = ( 0.3593750 0.5000000 0.3593750), wk = 0.0028818 k( 256) = ( 0.3515625 0.5000000 0.3515625), wk = 0.0028818 k( 257) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0028818 k( 258) = ( 0.3359375 0.5000000 0.3359375), wk = 0.0028818 k( 259) = ( 0.3281250 0.5000000 0.3281250), wk = 0.0028818 k( 260) = ( 0.3203125 0.5000000 0.3203125), wk = 0.0028818 k( 261) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0028818 k( 262) = ( 0.3046875 0.5000000 0.3046875), wk = 0.0028818 k( 263) = ( 0.2968750 0.5000000 0.2968750), wk = 0.0028818 k( 264) = ( 0.2890625 0.5000000 0.2890625), wk = 0.0028818 k( 265) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0028818 k( 266) = ( 0.2734375 0.5000000 0.2734375), wk = 0.0028818 k( 267) = ( 0.2656250 0.5000000 0.2656250), wk = 0.0028818 k( 268) = ( 0.2578125 0.5000000 0.2578125), wk = 0.0028818 k( 269) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0028818 k( 270) = ( 0.2421875 0.5000000 0.2421875), wk = 0.0028818 k( 271) = ( 0.2343750 0.5000000 0.2343750), wk = 0.0028818 k( 272) = ( 0.2265625 0.5000000 0.2265625), wk = 0.0028818 k( 273) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0028818 k( 274) = ( 0.2109375 0.5000000 0.2109375), wk = 0.0028818 k( 275) = ( 0.2031250 0.5000000 0.2031250), wk = 0.0028818 k( 276) = ( 0.1953125 0.5000000 0.1953125), wk = 0.0028818 k( 277) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0028818 k( 278) = ( 0.1796875 0.5000000 0.1796875), wk = 0.0028818 k( 279) = ( 0.1718750 0.5000000 0.1718750), wk = 0.0028818 k( 280) = ( 0.1640625 0.5000000 0.1640625), wk = 0.0028818 k( 281) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0028818 k( 282) = ( 0.1484375 0.5000000 0.1484375), wk = 0.0028818 k( 283) = ( 0.1406250 0.5000000 0.1406250), wk = 0.0028818 k( 284) = ( 0.1328125 0.5000000 0.1328125), wk = 0.0028818 k( 285) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0028818 k( 286) = ( 0.1171875 0.5000000 0.1171875), wk = 0.0028818 k( 287) = ( 0.1093750 0.5000000 0.1093750), wk = 0.0028818 k( 288) = ( 0.1015625 0.5000000 0.1015625), wk = 0.0028818 k( 289) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0028818 k( 290) = ( 0.0859375 0.5000000 0.0859375), wk = 0.0028818 k( 291) = ( 0.0781250 0.5000000 0.0781250), wk = 0.0028818 k( 292) = ( 0.0703125 0.5000000 0.0703125), wk = 0.0028818 k( 293) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0028818 k( 294) = ( 0.0546875 0.5000000 0.0546875), wk = 0.0028818 k( 295) = ( 0.0468750 0.5000000 0.0468750), wk = 0.0028818 k( 296) = ( 0.0390625 0.5000000 0.0390625), wk = 0.0028818 k( 297) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0028818 k( 298) = ( 0.0234375 0.5000000 0.0234375), wk = 0.0028818 k( 299) = ( 0.0156250 0.5000000 0.0156250), wk = 0.0028818 k( 300) = ( 0.0078125 0.5000000 0.0078125), wk = 0.0028818 k( 301) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028818 k( 302) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028818 k( 303) = ( 0.5000000 0.5000000 0.0111111), wk = 0.0028818 k( 304) = ( 0.5000000 0.5000000 0.0222222), wk = 0.0028818 k( 305) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0028818 k( 306) = ( 0.5000000 0.5000000 0.0444444), wk = 0.0028818 k( 307) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0028818 k( 308) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0028818 k( 309) = ( 0.5000000 0.5000000 0.0777778), wk = 0.0028818 k( 310) = ( 0.5000000 0.5000000 0.0888889), wk = 0.0028818 k( 311) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0028818 k( 312) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0028818 k( 313) = ( 0.5000000 0.5000000 0.1222222), wk = 0.0028818 k( 314) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0028818 k( 315) = ( 0.5000000 0.5000000 0.1444444), wk = 0.0028818 k( 316) = ( 0.5000000 0.5000000 0.1555556), wk = 0.0028818 k( 317) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0028818 k( 318) = ( 0.5000000 0.5000000 0.1777778), wk = 0.0028818 k( 319) = ( 0.5000000 0.5000000 0.1888889), wk = 0.0028818 k( 320) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0028818 k( 321) = ( 0.5000000 0.5000000 0.2111111), wk = 0.0028818 k( 322) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0028818 k( 323) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0028818 k( 324) = ( 0.5000000 0.5000000 0.2444444), wk = 0.0028818 k( 325) = ( 0.5000000 0.5000000 0.2555556), wk = 0.0028818 k( 326) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0028818 k( 327) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0028818 k( 328) = ( 0.5000000 0.5000000 0.2888889), wk = 0.0028818 k( 329) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0028818 k( 330) = ( 0.5000000 0.5000000 0.3111111), wk = 0.0028818 k( 331) = ( 0.5000000 0.5000000 0.3222222), wk = 0.0028818 k( 332) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0028818 k( 333) = ( 0.5000000 0.5000000 0.3444444), wk = 0.0028818 k( 334) = ( 0.5000000 0.5000000 0.3555556), wk = 0.0028818 k( 335) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0028818 k( 336) = ( 0.5000000 0.5000000 0.3777778), wk = 0.0028818 k( 337) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0028818 k( 338) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0028818 k( 339) = ( 0.5000000 0.5000000 0.4111111), wk = 0.0028818 k( 340) = ( 0.5000000 0.5000000 0.4222222), wk = 0.0028818 k( 341) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0028818 k( 342) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0028818 k( 343) = ( 0.5000000 0.5000000 0.4555556), wk = 0.0028818 k( 344) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0028818 k( 345) = ( 0.5000000 0.5000000 0.4777778), wk = 0.0028818 k( 346) = ( 0.5000000 0.5000000 0.4888889), wk = 0.0028818 k( 347) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0000000 0.0111111 0.0000000), wk = 0.0028818 k( 3) = ( 0.0000000 0.0222222 0.0000000), wk = 0.0028818 k( 4) = ( 0.0000000 0.0333333 0.0000000), wk = 0.0028818 k( 5) = ( 0.0000000 0.0444444 0.0000000), wk = 0.0028818 k( 6) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0028818 k( 7) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0028818 k( 8) = ( 0.0000000 0.0777778 0.0000000), wk = 0.0028818 k( 9) = ( 0.0000000 0.0888889 0.0000000), wk = 0.0028818 k( 10) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0028818 k( 11) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0028818 k( 12) = ( 0.0000000 0.1222222 0.0000000), wk = 0.0028818 k( 13) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0028818 k( 14) = ( 0.0000000 0.1444444 0.0000000), wk = 0.0028818 k( 15) = ( 0.0000000 0.1555556 0.0000000), wk = 0.0028818 k( 16) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0028818 k( 17) = ( 0.0000000 0.1777778 0.0000000), wk = 0.0028818 k( 18) = ( 0.0000000 0.1888889 0.0000000), wk = 0.0028818 k( 19) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0028818 k( 20) = ( 0.0000000 0.2111111 0.0000000), wk = 0.0028818 k( 21) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0028818 k( 22) = ( 0.0000000 0.2333333 0.0000000), wk = 0.0028818 k( 23) = ( 0.0000000 0.2444444 0.0000000), wk = 0.0028818 k( 24) = ( 0.0000000 0.2555556 0.0000000), wk = 0.0028818 k( 25) = ( 0.0000000 0.2666667 0.0000000), wk = 0.0028818 k( 26) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0028818 k( 27) = ( 0.0000000 0.2888889 0.0000000), wk = 0.0028818 k( 28) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0028818 k( 29) = ( 0.0000000 0.3111111 0.0000000), wk = 0.0028818 k( 30) = ( 0.0000000 0.3222222 0.0000000), wk = 0.0028818 k( 31) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0028818 k( 32) = ( 0.0000000 0.3444444 0.0000000), wk = 0.0028818 k( 33) = ( 0.0000000 0.3555556 0.0000000), wk = 0.0028818 k( 34) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0028818 k( 35) = ( 0.0000000 0.3777778 0.0000000), wk = 0.0028818 k( 36) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0028818 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0028818 k( 38) = ( 0.0000000 0.4111111 0.0000000), wk = 0.0028818 k( 39) = ( 0.0000000 0.4222222 0.0000000), wk = 0.0028818 k( 40) = ( 0.0000000 0.4333333 0.0000000), wk = 0.0028818 k( 41) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0028818 k( 42) = ( 0.0000000 0.4555556 0.0000000), wk = 0.0028818 k( 43) = ( 0.0000000 0.4666667 0.0000000), wk = 0.0028818 k( 44) = ( 0.0000000 0.4777778 0.0000000), wk = 0.0028818 k( 45) = ( 0.0000000 0.4888889 0.0000000), wk = 0.0028818 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028818 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028818 k( 48) = ( 0.0111111 0.5000000 0.0000000), wk = 0.0028818 k( 49) = ( 0.0222222 0.5000000 0.0000000), wk = 0.0028818 k( 50) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0028818 k( 51) = ( 0.0444444 0.5000000 0.0000000), wk = 0.0028818 k( 52) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0028818 k( 53) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0028818 k( 54) = ( 0.0777778 0.5000000 0.0000000), wk = 0.0028818 k( 55) = ( 0.0888889 0.5000000 0.0000000), wk = 0.0028818 k( 56) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0028818 k( 57) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0028818 k( 58) = ( 0.1222222 0.5000000 0.0000000), wk = 0.0028818 k( 59) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0028818 k( 60) = ( 0.1444444 0.5000000 0.0000000), wk = 0.0028818 k( 61) = ( 0.1555556 0.5000000 0.0000000), wk = 0.0028818 k( 62) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0028818 k( 63) = ( 0.1777778 0.5000000 0.0000000), wk = 0.0028818 k( 64) = ( 0.1888889 0.5000000 0.0000000), wk = 0.0028818 k( 65) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0028818 k( 66) = ( 0.2111111 0.5000000 0.0000000), wk = 0.0028818 k( 67) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0028818 k( 68) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0028818 k( 69) = ( 0.2444444 0.5000000 0.0000000), wk = 0.0028818 k( 70) = ( 0.2555556 0.5000000 0.0000000), wk = 0.0028818 k( 71) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0028818 k( 72) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0028818 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0028818 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0028818 k( 75) = ( 0.3111111 0.5000000 0.0000000), wk = 0.0028818 k( 76) = ( 0.3222222 0.5000000 0.0000000), wk = 0.0028818 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0028818 k( 78) = ( 0.3444444 0.5000000 0.0000000), wk = 0.0028818 k( 79) = ( 0.3555556 0.5000000 0.0000000), wk = 0.0028818 k( 80) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0028818 k( 81) = ( 0.3777778 0.5000000 0.0000000), wk = 0.0028818 k( 82) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0028818 k( 83) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0028818 k( 84) = ( 0.4111111 0.5000000 0.0000000), wk = 0.0028818 k( 85) = ( 0.4222222 0.5000000 0.0000000), wk = 0.0028818 k( 86) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0028818 k( 87) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0028818 k( 88) = ( 0.4555556 0.5000000 0.0000000), wk = 0.0028818 k( 89) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0028818 k( 90) = ( 0.4777778 0.5000000 0.0000000), wk = 0.0028818 k( 91) = ( 0.4888889 0.5000000 0.0000000), wk = 0.0028818 k( 92) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028818 k( 93) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028818 k( 94) = ( 0.4921875 0.4921875 0.0000000), wk = 0.0028818 k( 95) = ( 0.4843750 0.4843750 0.0000000), wk = 0.0028818 k( 96) = ( 0.4765625 0.4765625 0.0000000), wk = 0.0028818 k( 97) = ( 0.4687500 0.4687500 0.0000000), wk = 0.0028818 k( 98) = ( 0.4609375 0.4609375 0.0000000), wk = 0.0028818 k( 99) = ( 0.4531250 0.4531250 0.0000000), wk = 0.0028818 k( 100) = ( 0.4453125 0.4453125 0.0000000), wk = 0.0028818 k( 101) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0028818 k( 102) = ( 0.4296875 0.4296875 0.0000000), wk = 0.0028818 k( 103) = ( 0.4218750 0.4218750 0.0000000), wk = 0.0028818 k( 104) = ( 0.4140625 0.4140625 0.0000000), wk = 0.0028818 k( 105) = ( 0.4062500 0.4062500 0.0000000), wk = 0.0028818 k( 106) = ( 0.3984375 0.3984375 0.0000000), wk = 0.0028818 k( 107) = ( 0.3906250 0.3906250 0.0000000), wk = 0.0028818 k( 108) = ( 0.3828125 0.3828125 0.0000000), wk = 0.0028818 k( 109) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0028818 k( 110) = ( 0.3671875 0.3671875 0.0000000), wk = 0.0028818 k( 111) = ( 0.3593750 0.3593750 0.0000000), wk = 0.0028818 k( 112) = ( 0.3515625 0.3515625 0.0000000), wk = 0.0028818 k( 113) = ( 0.3437500 0.3437500 0.0000000), wk = 0.0028818 k( 114) = ( 0.3359375 0.3359375 0.0000000), wk = 0.0028818 k( 115) = ( 0.3281250 0.3281250 0.0000000), wk = 0.0028818 k( 116) = ( 0.3203125 0.3203125 0.0000000), wk = 0.0028818 k( 117) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0028818 k( 118) = ( 0.3046875 0.3046875 0.0000000), wk = 0.0028818 k( 119) = ( 0.2968750 0.2968750 0.0000000), wk = 0.0028818 k( 120) = ( 0.2890625 0.2890625 0.0000000), wk = 0.0028818 k( 121) = ( 0.2812500 0.2812500 0.0000000), wk = 0.0028818 k( 122) = ( 0.2734375 0.2734375 0.0000000), wk = 0.0028818 k( 123) = ( 0.2656250 0.2656250 0.0000000), wk = 0.0028818 k( 124) = ( 0.2578125 0.2578125 0.0000000), wk = 0.0028818 k( 125) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028818 k( 126) = ( 0.2421875 0.2421875 0.0000000), wk = 0.0028818 k( 127) = ( 0.2343750 0.2343750 0.0000000), wk = 0.0028818 k( 128) = ( 0.2265625 0.2265625 0.0000000), wk = 0.0028818 k( 129) = ( 0.2187500 0.2187500 0.0000000), wk = 0.0028818 k( 130) = ( 0.2109375 0.2109375 0.0000000), wk = 0.0028818 k( 131) = ( 0.2031250 0.2031250 0.0000000), wk = 0.0028818 k( 132) = ( 0.1953125 0.1953125 0.0000000), wk = 0.0028818 k( 133) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0028818 k( 134) = ( 0.1796875 0.1796875 0.0000000), wk = 0.0028818 k( 135) = ( 0.1718750 0.1718750 0.0000000), wk = 0.0028818 k( 136) = ( 0.1640625 0.1640625 0.0000000), wk = 0.0028818 k( 137) = ( 0.1562500 0.1562500 0.0000000), wk = 0.0028818 k( 138) = ( 0.1484375 0.1484375 0.0000000), wk = 0.0028818 k( 139) = ( 0.1406250 0.1406250 0.0000000), wk = 0.0028818 k( 140) = ( 0.1328125 0.1328125 0.0000000), wk = 0.0028818 k( 141) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028818 k( 142) = ( 0.1171875 0.1171875 0.0000000), wk = 0.0028818 k( 143) = ( 0.1093750 0.1093750 0.0000000), wk = 0.0028818 k( 144) = ( 0.1015625 0.1015625 0.0000000), wk = 0.0028818 k( 145) = ( 0.0937500 0.0937500 0.0000000), wk = 0.0028818 k( 146) = ( 0.0859375 0.0859375 0.0000000), wk = 0.0028818 k( 147) = ( 0.0781250 0.0781250 0.0000000), wk = 0.0028818 k( 148) = ( 0.0703125 0.0703125 0.0000000), wk = 0.0028818 k( 149) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0028818 k( 150) = ( 0.0546875 0.0546875 0.0000000), wk = 0.0028818 k( 151) = ( 0.0468750 0.0468750 0.0000000), wk = 0.0028818 k( 152) = ( 0.0390625 0.0390625 0.0000000), wk = 0.0028818 k( 153) = ( 0.0312500 0.0312500 0.0000000), wk = 0.0028818 k( 154) = ( 0.0234375 0.0234375 0.0000000), wk = 0.0028818 k( 155) = ( 0.0156250 0.0156250 0.0000000), wk = 0.0028818 k( 156) = ( 0.0078125 0.0078125 0.0000000), wk = 0.0028818 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 159) = ( 0.0064103 0.0064103 0.0064103), wk = 0.0028818 k( 160) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0028818 k( 161) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0028818 k( 162) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0028818 k( 163) = ( 0.0320513 0.0320513 0.0320513), wk = 0.0028818 k( 164) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0028818 k( 165) = ( 0.0448718 0.0448718 0.0448718), wk = 0.0028818 k( 166) = ( 0.0512821 0.0512821 0.0512821), wk = 0.0028818 k( 167) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0028818 k( 168) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0028818 k( 169) = ( 0.0705128 0.0705128 0.0705128), wk = 0.0028818 k( 170) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0028818 k( 171) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0028818 k( 172) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0028818 k( 173) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0028818 k( 174) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0028818 k( 175) = ( 0.1089744 0.1089744 0.1089744), wk = 0.0028818 k( 176) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0028818 k( 177) = ( 0.1217949 0.1217949 0.1217949), wk = 0.0028818 k( 178) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0028818 k( 179) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0028818 k( 180) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0028818 k( 181) = ( 0.1474359 0.1474359 0.1474359), wk = 0.0028818 k( 182) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0028818 k( 183) = ( 0.1602564 0.1602564 0.1602564), wk = 0.0028818 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028818 k( 185) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0028818 k( 186) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0028818 k( 187) = ( 0.1858974 0.1858974 0.1858974), wk = 0.0028818 k( 188) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0028818 k( 189) = ( 0.1987180 0.1987180 0.1987180), wk = 0.0028818 k( 190) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0028818 k( 191) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0028818 k( 192) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0028818 k( 193) = ( 0.2243590 0.2243590 0.2243590), wk = 0.0028818 k( 194) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0028818 k( 195) = ( 0.2371795 0.2371795 0.2371795), wk = 0.0028818 k( 196) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0028818 k( 197) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028818 k( 198) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0028818 k( 199) = ( 0.2628205 0.2628205 0.2628205), wk = 0.0028818 k( 200) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0028818 k( 201) = ( 0.2756410 0.2756410 0.2756410), wk = 0.0028818 k( 202) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0028818 k( 203) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0028818 k( 204) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0028818 k( 205) = ( 0.3012821 0.3012821 0.3012821), wk = 0.0028818 k( 206) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0028818 k( 207) = ( 0.3141026 0.3141026 0.3141026), wk = 0.0028818 k( 208) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0028818 k( 209) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0028818 k( 210) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028818 k( 211) = ( 0.3397436 0.3397436 0.3397436), wk = 0.0028818 k( 212) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0028818 k( 213) = ( 0.3525641 0.3525641 0.3525641), wk = 0.0028818 k( 214) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0028818 k( 215) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0028818 k( 216) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0028818 k( 217) = ( 0.3782051 0.3782051 0.3782051), wk = 0.0028818 k( 218) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0028818 k( 219) = ( 0.3910256 0.3910256 0.3910256), wk = 0.0028818 k( 220) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0028818 k( 221) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0028818 k( 222) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0028818 k( 223) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0028818 k( 224) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0028818 k( 225) = ( 0.4294872 0.4294872 0.4294872), wk = 0.0028818 k( 226) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0028818 k( 227) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0028818 k( 228) = ( 0.4487179 0.4487179 0.4487179), wk = 0.0028818 k( 229) = ( 0.4551282 0.4551282 0.4551282), wk = 0.0028818 k( 230) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0028818 k( 231) = ( 0.4679487 0.4679487 0.4679487), wk = 0.0028818 k( 232) = ( 0.4743590 0.4743590 0.4743590), wk = 0.0028818 k( 233) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0028818 k( 234) = ( 0.4871795 0.4871795 0.4871795), wk = 0.0028818 k( 235) = ( 0.4935897 0.4935897 0.4935897), wk = 0.0028818 k( 236) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 238) = ( 0.4921875 0.5000000 0.4921875), wk = 0.0028818 k( 239) = ( 0.4843750 0.5000000 0.4843750), wk = 0.0028818 k( 240) = ( 0.4765625 0.5000000 0.4765625), wk = 0.0028818 k( 241) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0028818 k( 242) = ( 0.4609375 0.5000000 0.4609375), wk = 0.0028818 k( 243) = ( 0.4531250 0.5000000 0.4531250), wk = 0.0028818 k( 244) = ( 0.4453125 0.5000000 0.4453125), wk = 0.0028818 k( 245) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0028818 k( 246) = ( 0.4296875 0.5000000 0.4296875), wk = 0.0028818 k( 247) = ( 0.4218750 0.5000000 0.4218750), wk = 0.0028818 k( 248) = ( 0.4140625 0.5000000 0.4140625), wk = 0.0028818 k( 249) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0028818 k( 250) = ( 0.3984375 0.5000000 0.3984375), wk = 0.0028818 k( 251) = ( 0.3906250 0.5000000 0.3906250), wk = 0.0028818 k( 252) = ( 0.3828125 0.5000000 0.3828125), wk = 0.0028818 k( 253) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0028818 k( 254) = ( 0.3671875 0.5000000 0.3671875), wk = 0.0028818 k( 255) = ( 0.3593750 0.5000000 0.3593750), wk = 0.0028818 k( 256) = ( 0.3515625 0.5000000 0.3515625), wk = 0.0028818 k( 257) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0028818 k( 258) = ( 0.3359375 0.5000000 0.3359375), wk = 0.0028818 k( 259) = ( 0.3281250 0.5000000 0.3281250), wk = 0.0028818 k( 260) = ( 0.3203125 0.5000000 0.3203125), wk = 0.0028818 k( 261) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0028818 k( 262) = ( 0.3046875 0.5000000 0.3046875), wk = 0.0028818 k( 263) = ( 0.2968750 0.5000000 0.2968750), wk = 0.0028818 k( 264) = ( 0.2890625 0.5000000 0.2890625), wk = 0.0028818 k( 265) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0028818 k( 266) = ( 0.2734375 0.5000000 0.2734375), wk = 0.0028818 k( 267) = ( 0.2656250 0.5000000 0.2656250), wk = 0.0028818 k( 268) = ( 0.2578125 0.5000000 0.2578125), wk = 0.0028818 k( 269) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0028818 k( 270) = ( 0.2421875 0.5000000 0.2421875), wk = 0.0028818 k( 271) = ( 0.2343750 0.5000000 0.2343750), wk = 0.0028818 k( 272) = ( 0.2265625 0.5000000 0.2265625), wk = 0.0028818 k( 273) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0028818 k( 274) = ( 0.2109375 0.5000000 0.2109375), wk = 0.0028818 k( 275) = ( 0.2031250 0.5000000 0.2031250), wk = 0.0028818 k( 276) = ( 0.1953125 0.5000000 0.1953125), wk = 0.0028818 k( 277) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0028818 k( 278) = ( 0.1796875 0.5000000 0.1796875), wk = 0.0028818 k( 279) = ( 0.1718750 0.5000000 0.1718750), wk = 0.0028818 k( 280) = ( 0.1640625 0.5000000 0.1640625), wk = 0.0028818 k( 281) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0028818 k( 282) = ( 0.1484375 0.5000000 0.1484375), wk = 0.0028818 k( 283) = ( 0.1406250 0.5000000 0.1406250), wk = 0.0028818 k( 284) = ( 0.1328125 0.5000000 0.1328125), wk = 0.0028818 k( 285) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0028818 k( 286) = ( 0.1171875 0.5000000 0.1171875), wk = 0.0028818 k( 287) = ( 0.1093750 0.5000000 0.1093750), wk = 0.0028818 k( 288) = ( 0.1015625 0.5000000 0.1015625), wk = 0.0028818 k( 289) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0028818 k( 290) = ( 0.0859375 0.5000000 0.0859375), wk = 0.0028818 k( 291) = ( 0.0781250 0.5000000 0.0781250), wk = 0.0028818 k( 292) = ( 0.0703125 0.5000000 0.0703125), wk = 0.0028818 k( 293) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0028818 k( 294) = ( 0.0546875 0.5000000 0.0546875), wk = 0.0028818 k( 295) = ( 0.0468750 0.5000000 0.0468750), wk = 0.0028818 k( 296) = ( 0.0390625 0.5000000 0.0390625), wk = 0.0028818 k( 297) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0028818 k( 298) = ( 0.0234375 0.5000000 0.0234375), wk = 0.0028818 k( 299) = ( 0.0156250 0.5000000 0.0156250), wk = 0.0028818 k( 300) = ( 0.0078125 0.5000000 0.0078125), wk = 0.0028818 k( 301) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028818 k( 302) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028818 k( 303) = ( 0.5000000 0.5000000 0.0111111), wk = 0.0028818 k( 304) = ( 0.5000000 0.5000000 0.0222222), wk = 0.0028818 k( 305) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0028818 k( 306) = ( 0.5000000 0.5000000 0.0444444), wk = 0.0028818 k( 307) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0028818 k( 308) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0028818 k( 309) = ( 0.5000000 0.5000000 0.0777778), wk = 0.0028818 k( 310) = ( 0.5000000 0.5000000 0.0888889), wk = 0.0028818 k( 311) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0028818 k( 312) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0028818 k( 313) = ( 0.5000000 0.5000000 0.1222222), wk = 0.0028818 k( 314) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0028818 k( 315) = ( 0.5000000 0.5000000 0.1444444), wk = 0.0028818 k( 316) = ( 0.5000000 0.5000000 0.1555556), wk = 0.0028818 k( 317) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0028818 k( 318) = ( 0.5000000 0.5000000 0.1777778), wk = 0.0028818 k( 319) = ( 0.5000000 0.5000000 0.1888889), wk = 0.0028818 k( 320) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0028818 k( 321) = ( 0.5000000 0.5000000 0.2111111), wk = 0.0028818 k( 322) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0028818 k( 323) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0028818 k( 324) = ( 0.5000000 0.5000000 0.2444444), wk = 0.0028818 k( 325) = ( 0.5000000 0.5000000 0.2555556), wk = 0.0028818 k( 326) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0028818 k( 327) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0028818 k( 328) = ( 0.5000000 0.5000000 0.2888889), wk = 0.0028818 k( 329) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0028818 k( 330) = ( 0.5000000 0.5000000 0.3111111), wk = 0.0028818 k( 331) = ( 0.5000000 0.5000000 0.3222222), wk = 0.0028818 k( 332) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0028818 k( 333) = ( 0.5000000 0.5000000 0.3444444), wk = 0.0028818 k( 334) = ( 0.5000000 0.5000000 0.3555556), wk = 0.0028818 k( 335) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0028818 k( 336) = ( 0.5000000 0.5000000 0.3777778), wk = 0.0028818 k( 337) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0028818 k( 338) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0028818 k( 339) = ( 0.5000000 0.5000000 0.4111111), wk = 0.0028818 k( 340) = ( 0.5000000 0.5000000 0.4222222), wk = 0.0028818 k( 341) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0028818 k( 342) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0028818 k( 343) = ( 0.5000000 0.5000000 0.4555556), wk = 0.0028818 k( 344) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0028818 k( 345) = ( 0.5000000 0.5000000 0.4777778), wk = 0.0028818 k( 346) = ( 0.5000000 0.5000000 0.4888889), wk = 0.0028818 k( 347) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 Dense grid: 28425 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12557 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 86, 40) NL pseudopotentials 0.07 Mb ( 43, 110) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 86, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 110, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SrSiO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.9 secs Computing kpt #: 2 total cpu time spent up to now is 6.8 secs Computing kpt #: 3 total cpu time spent up to now is 7.0 secs Computing kpt #: 4 total cpu time spent up to now is 7.3 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 7.8 secs Computing kpt #: 7 total cpu time spent up to now is 8.0 secs Computing kpt #: 8 total cpu time spent up to now is 8.2 secs Computing kpt #: 9 total cpu time spent up to now is 8.4 secs Computing kpt #: 10 total cpu time spent up to now is 8.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.9 secs Computing kpt #: 12 total cpu time spent up to now is 9.1 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.6 secs Computing kpt #: 15 total cpu time spent up to now is 9.8 secs Computing kpt #: 16 total cpu time spent up to now is 10.0 secs Computing kpt #: 17 total cpu time spent up to now is 10.2 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.6 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.1 secs Computing kpt #: 22 total cpu time spent up to now is 11.4 secs Computing kpt #: 23 total cpu time spent up to now is 11.6 secs Computing kpt #: 24 total cpu time spent up to now is 11.8 secs Computing kpt #: 25 total cpu time spent up to now is 12.0 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.7 secs Computing kpt #: 29 total cpu time spent up to now is 12.9 secs Computing kpt #: 30 total cpu time spent up to now is 13.1 secs Computing kpt #: 31 total cpu time spent up to now is 13.3 secs Computing kpt #: 32 total cpu time spent up to now is 13.5 secs Computing kpt #: 33 total cpu time spent up to now is 13.7 secs Computing kpt #: 34 total cpu time spent up to now is 14.0 secs Computing kpt #: 35 total cpu time spent up to now is 14.2 secs Computing kpt #: 36 total cpu time spent up to now is 14.4 secs Computing kpt #: 37 total cpu time spent up to now is 14.6 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 15.0 secs Computing kpt #: 40 total cpu time spent up to now is 15.2 secs Computing kpt #: 41 total cpu time spent up to now is 15.5 secs Computing kpt #: 42 total cpu time spent up to now is 15.7 secs Computing kpt #: 43 total cpu time spent up to now is 15.9 secs Computing kpt #: 44 total cpu time spent up to now is 16.1 secs Computing kpt #: 45 total cpu time spent up to now is 16.3 secs Computing kpt #: 46 total cpu time spent up to now is 16.5 secs Computing kpt #: 47 total cpu time spent up to now is 16.8 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.2 secs Computing kpt #: 50 total cpu time spent up to now is 17.4 secs Computing kpt #: 51 total cpu time spent up to now is 17.6 secs Computing kpt #: 52 total cpu time spent up to now is 17.8 secs Computing kpt #: 53 total cpu time spent up to now is 18.0 secs Computing kpt #: 54 total cpu time spent up to now is 18.3 secs Computing kpt #: 55 total cpu time spent up to now is 18.5 secs Computing kpt #: 56 total cpu time spent up to now is 18.7 secs Computing kpt #: 57 total cpu time spent up to now is 18.9 secs Computing kpt #: 58 total cpu time spent up to now is 19.2 secs Computing kpt #: 59 total cpu time spent up to now is 19.4 secs Computing kpt #: 60 total cpu time spent up to now is 19.6 secs Computing kpt #: 61 total cpu time spent up to now is 19.8 secs Computing kpt #: 62 total cpu time spent up to now is 20.0 secs Computing kpt #: 63 total cpu time spent up to now is 20.3 secs Computing kpt #: 64 total cpu time spent up to now is 20.5 secs Computing kpt #: 65 total cpu time spent up to now is 20.7 secs Computing kpt #: 66 total cpu time spent up to now is 20.9 secs Computing kpt #: 67 total cpu time spent up to now is 21.1 secs Computing kpt #: 68 total cpu time spent up to now is 21.4 secs Computing kpt #: 69 total cpu time spent up to now is 21.7 secs Computing kpt #: 70 total cpu time spent up to now is 21.9 secs Computing kpt #: 71 total cpu time spent up to now is 22.1 secs Computing kpt #: 72 total cpu time spent up to now is 22.3 secs Computing kpt #: 73 total cpu time spent up to now is 22.5 secs Computing kpt #: 74 total cpu time spent up to now is 22.7 secs Computing kpt #: 75 total cpu time spent up to now is 23.0 secs Computing kpt #: 76 total cpu time spent up to now is 23.2 secs Computing kpt #: 77 total cpu time spent up to now is 23.5 secs Computing kpt #: 78 total cpu time spent up to now is 23.7 secs Computing kpt #: 79 total cpu time spent up to now is 24.0 secs Computing kpt #: 80 total cpu time spent up to now is 24.3 secs Computing kpt #: 81 total cpu time spent up to now is 24.5 secs Computing kpt #: 82 total cpu time spent up to now is 24.8 secs Computing kpt #: 83 total cpu time spent up to now is 25.5 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.2 secs Computing kpt #: 85 total cpu time spent up to now is 26.5 secs Computing kpt #: 86 total cpu time spent up to now is 26.7 secs Computing kpt #: 87 total cpu time spent up to now is 27.0 secs Computing kpt #: 88 total cpu time spent up to now is 27.3 secs Computing kpt #: 89 total cpu time spent up to now is 27.5 secs Computing kpt #: 90 total cpu time spent up to now is 27.8 secs Computing kpt #: 91 total cpu time spent up to now is 28.0 secs Computing kpt #: 92 total cpu time spent up to now is 28.3 secs Computing kpt #: 93 total cpu time spent up to now is 28.5 secs Computing kpt #: 94 total cpu time spent up to now is 28.8 secs Computing kpt #: 95 total cpu time spent up to now is 29.0 secs Computing kpt #: 96 total cpu time spent up to now is 29.2 secs Computing kpt #: 97 total cpu time spent up to now is 29.4 secs Computing kpt #: 98 total cpu time spent up to now is 29.7 secs Computing kpt #: 99 total cpu time spent up to now is 29.9 secs Computing kpt #: 100 total cpu time spent up to now is 30.3 secs Computing kpt #: 101 total cpu time spent up to now is 30.6 secs Computing kpt #: 102 total cpu time spent up to now is 30.9 secs Computing kpt #: 103 total cpu time spent up to now is 31.2 secs Computing kpt #: 104 total cpu time spent up to now is 31.4 secs Computing kpt #: 105 total cpu time spent up to now is 31.7 secs Computing kpt #: 106 total cpu time spent up to now is 31.9 secs Computing kpt #: 107 total cpu time spent up to now is 32.1 secs Computing kpt #: 108 total cpu time spent up to now is 32.3 secs Computing kpt #: 109 total cpu time spent up to now is 32.6 secs Computing kpt #: 110 total cpu time spent up to now is 32.8 secs Computing kpt #: 111 total cpu time spent up to now is 33.0 secs Computing kpt #: 112 total cpu time spent up to now is 33.2 secs Computing kpt #: 113 total cpu time spent up to now is 33.4 secs Computing kpt #: 114 total cpu time spent up to now is 33.6 secs Computing kpt #: 115 total cpu time spent up to now is 33.8 secs Computing kpt #: 116 total cpu time spent up to now is 34.1 secs Computing kpt #: 117 total cpu time spent up to now is 34.3 secs Computing kpt #: 118 total cpu time spent up to now is 34.5 secs Computing kpt #: 119 total cpu time spent up to now is 34.7 secs Computing kpt #: 120 total cpu time spent up to now is 34.9 secs Computing kpt #: 121 total cpu time spent up to now is 35.2 secs Computing kpt #: 122 total cpu time spent up to now is 35.4 secs Computing kpt #: 123 total cpu time spent up to now is 35.6 secs Computing kpt #: 124 total cpu time spent up to now is 35.8 secs Computing kpt #: 125 total cpu time spent up to now is 36.1 secs Computing kpt #: 126 total cpu time spent up to now is 36.3 secs Computing kpt #: 127 total cpu time spent up to now is 36.5 secs Computing kpt #: 128 total cpu time spent up to now is 36.7 secs Computing kpt #: 129 total cpu time spent up to now is 37.0 secs Computing kpt #: 130 total cpu time spent up to now is 37.2 secs Computing kpt #: 131 total cpu time spent up to now is 37.4 secs Computing kpt #: 132 total cpu time spent up to now is 37.6 secs Computing kpt #: 133 total cpu time spent up to now is 37.9 secs Computing kpt #: 134 total cpu time spent up to now is 38.1 secs Computing kpt #: 135 total cpu time spent up to now is 38.3 secs Computing kpt #: 136 total cpu time spent up to now is 38.5 secs Computing kpt #: 137 total cpu time spent up to now is 38.7 secs Computing kpt #: 138 total cpu time spent up to now is 39.0 secs Computing kpt #: 139 total cpu time spent up to now is 39.2 secs Computing kpt #: 140 total cpu time spent up to now is 39.4 secs Computing kpt #: 141 total cpu time spent up to now is 39.6 secs Computing kpt #: 142 total cpu time spent up to now is 39.9 secs Computing kpt #: 143 total cpu time spent up to now is 40.1 secs Computing kpt #: 144 total cpu time spent up to now is 40.3 secs Computing kpt #: 145 total cpu time spent up to now is 40.6 secs Computing kpt #: 146 total cpu time spent up to now is 40.8 secs Computing kpt #: 147 total cpu time spent up to now is 41.0 secs Computing kpt #: 148 total cpu time spent up to now is 41.2 secs Computing kpt #: 149 total cpu time spent up to now is 41.5 secs Computing kpt #: 150 total cpu time spent up to now is 41.7 secs Computing kpt #: 151 total cpu time spent up to now is 41.9 secs Computing kpt #: 152 total cpu time spent up to now is 42.2 secs Computing kpt #: 153 total cpu time spent up to now is 42.4 secs Computing kpt #: 154 total cpu time spent up to now is 42.7 secs Computing kpt #: 155 total cpu time spent up to now is 43.0 secs Computing kpt #: 156 total cpu time spent up to now is 43.2 secs Computing kpt #: 157 total cpu time spent up to now is 43.4 secs Computing kpt #: 158 total cpu time spent up to now is 43.7 secs Computing kpt #: 159 total cpu time spent up to now is 43.9 secs Computing kpt #: 160 total cpu time spent up to now is 44.1 secs Computing kpt #: 161 total cpu time spent up to now is 44.3 secs Computing kpt #: 162 total cpu time spent up to now is 44.6 secs Computing kpt #: 163 total cpu time spent up to now is 44.8 secs Computing kpt #: 164 total cpu time spent up to now is 45.1 secs Computing kpt #: 165 total cpu time spent up to now is 45.3 secs Computing kpt #: 166 total cpu time spent up to now is 45.6 secs Computing kpt #: 167 total cpu time spent up to now is 45.8 secs Computing kpt #: 168 total cpu time spent up to now is 46.0 secs Computing kpt #: 169 total cpu time spent up to now is 46.3 secs Computing kpt #: 170 total cpu time spent up to now is 46.5 secs Computing kpt #: 171 total cpu time spent up to now is 46.7 secs Computing kpt #: 172 total cpu time spent up to now is 46.9 secs Computing kpt #: 173 total cpu time spent up to now is 47.1 secs Computing kpt #: 174 total cpu time spent up to now is 47.4 secs Computing kpt #: 175 total cpu time spent up to now is 47.6 secs Computing kpt #: 176 total cpu time spent up to now is 47.8 secs Computing kpt #: 177 total cpu time spent up to now is 48.0 secs Computing kpt #: 178 total cpu time spent up to now is 48.2 secs Computing kpt #: 179 total cpu time spent up to now is 48.4 secs Computing kpt #: 180 total cpu time spent up to now is 48.7 secs Computing kpt #: 181 total cpu time spent up to now is 48.9 secs Computing kpt #: 182 total cpu time spent up to now is 49.1 secs Computing kpt #: 183 total cpu time spent up to now is 49.3 secs Computing kpt #: 184 total cpu time spent up to now is 49.5 secs Computing kpt #: 185 total cpu time spent up to now is 49.7 secs Computing kpt #: 186 total cpu time spent up to now is 49.9 secs Computing kpt #: 187 total cpu time spent up to now is 50.1 secs Computing kpt #: 188 total cpu time spent up to now is 50.3 secs Computing kpt #: 189 total cpu time spent up to now is 50.5 secs Computing kpt #: 190 total cpu time spent up to now is 50.7 secs Computing kpt #: 191 total cpu time spent up to now is 50.9 secs Computing kpt #: 192 total cpu time spent up to now is 51.1 secs Computing kpt #: 193 total cpu time spent up to now is 51.3 secs Computing kpt #: 194 total cpu time spent up to now is 51.5 secs Computing kpt #: 195 total cpu time spent up to now is 51.7 secs Computing kpt #: 196 total cpu time spent up to now is 51.9 secs Computing kpt #: 197 total cpu time spent up to now is 52.1 secs Computing kpt #: 198 total cpu time spent up to now is 52.3 secs Computing kpt #: 199 total cpu time spent up to now is 52.5 secs Computing kpt #: 200 total cpu time spent up to now is 52.7 secs Computing kpt #: 201 total cpu time spent up to now is 53.0 secs Computing kpt #: 202 total cpu time spent up to now is 53.2 secs Computing kpt #: 203 total cpu time spent up to now is 53.4 secs Computing kpt #: 204 total cpu time spent up to now is 53.6 secs Computing kpt #: 205 total cpu time spent up to now is 53.8 secs Computing kpt #: 206 total cpu time spent up to now is 54.0 secs Computing kpt #: 207 total cpu time spent up to now is 54.2 secs Computing kpt #: 208 total cpu time spent up to now is 54.4 secs Computing kpt #: 209 total cpu time spent up to now is 54.6 secs Computing kpt #: 210 total cpu time spent up to now is 54.8 secs Computing kpt #: 211 total cpu time spent up to now is 55.0 secs Computing kpt #: 212 total cpu time spent up to now is 55.3 secs Computing kpt #: 213 total cpu time spent up to now is 55.5 secs Computing kpt #: 214 total cpu time spent up to now is 55.7 secs Computing kpt #: 215 total cpu time spent up to now is 55.9 secs Computing kpt #: 216 total cpu time spent up to now is 56.1 secs Computing kpt #: 217 total cpu time spent up to now is 56.3 secs Computing kpt #: 218 total cpu time spent up to now is 56.6 secs Computing kpt #: 219 total cpu time spent up to now is 56.8 secs Computing kpt #: 220 total cpu time spent up to now is 57.0 secs Computing kpt #: 221 total cpu time spent up to now is 57.3 secs Computing kpt #: 222 total cpu time spent up to now is 57.6 secs Computing kpt #: 223 total cpu time spent up to now is 57.9 secs Computing kpt #: 224 total cpu time spent up to now is 58.1 secs Computing kpt #: 225 total cpu time spent up to now is 58.4 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.2 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 59.9 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.7 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.4 secs Computing kpt #: 230 total cpu time spent up to now is 62.1 secs Computing kpt #: 231 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 62.9 secs Computing kpt #: 232 total cpu time spent up to now is 63.1 secs Computing kpt #: 233 total cpu time spent up to now is 63.4 secs Computing kpt #: 234 total cpu time spent up to now is 63.6 secs Computing kpt #: 235 total cpu time spent up to now is 63.9 secs Computing kpt #: 236 total cpu time spent up to now is 64.1 secs Computing kpt #: 237 total cpu time spent up to now is 64.4 secs Computing kpt #: 238 total cpu time spent up to now is 64.7 secs Computing kpt #: 239 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.5 secs Computing kpt #: 240 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 66.3 secs Computing kpt #: 241 total cpu time spent up to now is 66.9 secs Computing kpt #: 242 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 67.7 secs Computing kpt #: 243 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 68.5 secs Computing kpt #: 244 total cpu time spent up to now is 68.8 secs Computing kpt #: 245 total cpu time spent up to now is 69.3 secs Computing kpt #: 246 total cpu time spent up to now is 70.0 secs Computing kpt #: 247 total cpu time spent up to now is 70.3 secs Computing kpt #: 248 total cpu time spent up to now is 70.6 secs Computing kpt #: 249 total cpu time spent up to now is 70.8 secs Computing kpt #: 250 total cpu time spent up to now is 71.1 secs Computing kpt #: 251 total cpu time spent up to now is 71.3 secs Computing kpt #: 252 total cpu time spent up to now is 71.5 secs Computing kpt #: 253 total cpu time spent up to now is 71.8 secs Computing kpt #: 254 total cpu time spent up to now is 72.0 secs Computing kpt #: 255 total cpu time spent up to now is 72.3 secs Computing kpt #: 256 total cpu time spent up to now is 72.5 secs Computing kpt #: 257 total cpu time spent up to now is 72.7 secs Computing kpt #: 258 total cpu time spent up to now is 73.0 secs Computing kpt #: 259 total cpu time spent up to now is 73.2 secs Computing kpt #: 260 total cpu time spent up to now is 73.4 secs Computing kpt #: 261 total cpu time spent up to now is 73.7 secs Computing kpt #: 262 total cpu time spent up to now is 73.9 secs Computing kpt #: 263 total cpu time spent up to now is 74.1 secs Computing kpt #: 264 total cpu time spent up to now is 74.3 secs Computing kpt #: 265 total cpu time spent up to now is 74.6 secs Computing kpt #: 266 total cpu time spent up to now is 74.8 secs Computing kpt #: 267 total cpu time spent up to now is 75.0 secs Computing kpt #: 268 total cpu time spent up to now is 75.2 secs Computing kpt #: 269 total cpu time spent up to now is 75.4 secs Computing kpt #: 270 total cpu time spent up to now is 75.6 secs Computing kpt #: 271 total cpu time spent up to now is 75.8 secs Computing kpt #: 272 total cpu time spent up to now is 76.0 secs Computing kpt #: 273 total cpu time spent up to now is 76.3 secs Computing kpt #: 274 total cpu time spent up to now is 76.5 secs Computing kpt #: 275 total cpu time spent up to now is 76.7 secs Computing kpt #: 276 total cpu time spent up to now is 76.9 secs Computing kpt #: 277 total cpu time spent up to now is 77.1 secs Computing kpt #: 278 total cpu time spent up to now is 77.4 secs Computing kpt #: 279 total cpu time spent up to now is 77.6 secs Computing kpt #: 280 total cpu time spent up to now is 77.8 secs Computing kpt #: 281 total cpu time spent up to now is 78.0 secs Computing kpt #: 282 total cpu time spent up to now is 78.2 secs Computing kpt #: 283 total cpu time spent up to now is 78.4 secs Computing kpt #: 284 total cpu time spent up to now is 78.7 secs Computing kpt #: 285 total cpu time spent up to now is 78.9 secs Computing kpt #: 286 total cpu time spent up to now is 79.1 secs Computing kpt #: 287 total cpu time spent up to now is 79.3 secs Computing kpt #: 288 total cpu time spent up to now is 79.5 secs Computing kpt #: 289 total cpu time spent up to now is 79.8 secs Computing kpt #: 290 total cpu time spent up to now is 80.0 secs Computing kpt #: 291 total cpu time spent up to now is 80.2 secs Computing kpt #: 292 total cpu time spent up to now is 80.4 secs Computing kpt #: 293 total cpu time spent up to now is 80.6 secs Computing kpt #: 294 total cpu time spent up to now is 80.8 secs Computing kpt #: 295 total cpu time spent up to now is 81.1 secs Computing kpt #: 296 total cpu time spent up to now is 81.3 secs Computing kpt #: 297 total cpu time spent up to now is 81.5 secs Computing kpt #: 298 total cpu time spent up to now is 81.7 secs Computing kpt #: 299 total cpu time spent up to now is 81.9 secs Computing kpt #: 300 total cpu time spent up to now is 82.1 secs Computing kpt #: 301 total cpu time spent up to now is 82.4 secs Computing kpt #: 302 total cpu time spent up to now is 82.6 secs Computing kpt #: 303 total cpu time spent up to now is 82.9 secs Computing kpt #: 304 total cpu time spent up to now is 83.1 secs Computing kpt #: 305 total cpu time spent up to now is 83.3 secs Computing kpt #: 306 total cpu time spent up to now is 83.6 secs Computing kpt #: 307 total cpu time spent up to now is 83.9 secs Computing kpt #: 308 total cpu time spent up to now is 84.1 secs Computing kpt #: 309 total cpu time spent up to now is 84.3 secs Computing kpt #: 310 total cpu time spent up to now is 84.5 secs Computing kpt #: 311 total cpu time spent up to now is 84.8 secs Computing kpt #: 312 total cpu time spent up to now is 85.0 secs Computing kpt #: 313 total cpu time spent up to now is 85.2 secs Computing kpt #: 314 total cpu time spent up to now is 85.4 secs Computing kpt #: 315 total cpu time spent up to now is 85.6 secs Computing kpt #: 316 total cpu time spent up to now is 85.9 secs Computing kpt #: 317 total cpu time spent up to now is 86.1 secs Computing kpt #: 318 total cpu time spent up to now is 86.3 secs Computing kpt #: 319 total cpu time spent up to now is 86.5 secs Computing kpt #: 320 total cpu time spent up to now is 86.7 secs Computing kpt #: 321 total cpu time spent up to now is 87.0 secs Computing kpt #: 322 total cpu time spent up to now is 87.2 secs Computing kpt #: 323 total cpu time spent up to now is 87.4 secs Computing kpt #: 324 total cpu time spent up to now is 87.6 secs Computing kpt #: 325 total cpu time spent up to now is 87.9 secs Computing kpt #: 326 total cpu time spent up to now is 88.1 secs Computing kpt #: 327 total cpu time spent up to now is 88.3 secs Computing kpt #: 328 total cpu time spent up to now is 88.5 secs Computing kpt #: 329 total cpu time spent up to now is 88.8 secs Computing kpt #: 330 total cpu time spent up to now is 89.0 secs Computing kpt #: 331 total cpu time spent up to now is 89.2 secs Computing kpt #: 332 total cpu time spent up to now is 89.5 secs Computing kpt #: 333 total cpu time spent up to now is 89.8 secs Computing kpt #: 334 total cpu time spent up to now is 90.0 secs Computing kpt #: 335 total cpu time spent up to now is 90.2 secs Computing kpt #: 336 total cpu time spent up to now is 90.5 secs Computing kpt #: 337 total cpu time spent up to now is 90.9 secs Computing kpt #: 338 total cpu time spent up to now is 91.2 secs Computing kpt #: 339 total cpu time spent up to now is 91.6 secs Computing kpt #: 340 total cpu time spent up to now is 92.1 secs Computing kpt #: 341 total cpu time spent up to now is 92.6 secs Computing kpt #: 342 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 93.3 secs Computing kpt #: 343 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.1 secs Computing kpt #: 344 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.9 secs Computing kpt #: 345 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 95.7 secs Computing kpt #: 346 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 96.4 secs Computing kpt #: 347 total cpu time spent up to now is 96.7 secs ethr = 3.13E-08, avg # of iterations = 26.0 total cpu time spent up to now is 96.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -18.3066 -18.3066 -7.2971 -7.2971 -3.6928 -3.6928 -3.6928 -3.6928 -1.2564 -1.2564 -0.2428 -0.2428 -0.2428 -0.2428 6.2864 6.2864 6.4289 6.4289 6.4289 6.4289 11.6876 11.6876 11.6876 11.6876 11.7043 11.7043 12.7634 12.7634 12.8819 12.8819 12.8819 12.8819 18.4560 18.4560 19.3209 19.3209 19.3209 19.3209 21.1634 21.1634 k = 0.0000 0.0111-0.0000 ( 1575 PWs) bands (ev): -18.3065 -18.3065 -7.2971 -7.2971 -3.6954 -3.6954 -3.6926 -3.6926 -1.2553 -1.2553 -0.2424 -0.2424 -0.2409 -0.2409 6.2863 6.2863 6.4286 6.4286 6.4287 6.4287 11.6858 11.6858 11.6862 11.6862 11.7026 11.7026 12.7616 12.7616 12.8793 12.8793 12.8807 12.8807 18.4597 18.4597 19.3239 19.3239 19.3246 19.3246 21.1656 21.1661 k = 0.0000 0.0222-0.0000 ( 1571 PWs) bands (ev): -18.3060 -18.3060 -7.2970 -7.2970 -3.7032 -3.7032 -3.6922 -3.6922 -1.2518 -1.2518 -0.2412 -0.2412 -0.2354 -0.2354 6.2861 6.2861 6.4278 6.4278 6.4281 6.4281 11.6802 11.6802 11.6819 11.6819 11.6978 11.6978 12.7561 12.7561 12.8717 12.8717 12.8773 12.8773 18.4708 18.4708 19.3328 19.3328 19.3356 19.3356 21.1716 21.1716 k = 0.0000 0.0333-0.0000 ( 1567 PWs) bands (ev): -18.3051 -18.3051 -7.2968 -7.2968 -3.7161 -3.7161 -3.6916 -3.6916 -1.2462 -1.2462 -0.2391 -0.2391 -0.2263 -0.2263 6.2858 6.2858 6.4264 6.4264 6.4272 6.4272 11.6708 11.6708 11.6748 11.6748 11.6900 11.6900 12.7466 12.7466 12.8595 12.8595 12.8716 12.8716 18.4892 18.4892 19.3477 19.3477 19.3538 19.3538 21.1800 21.1800 k = 0.0000 0.0444-0.0000 ( 1567 PWs) bands (ev): -18.3040 -18.3040 -7.2965 -7.2965 -3.7339 -3.7339 -3.6907 -3.6907 -1.2386 -1.2386 -0.2363 -0.2363 -0.2136 -0.2136 6.2854 6.2854 6.4245 6.4245 6.4259 6.4259 11.6575 11.6575 11.6649 11.6649 11.6794 11.6794 12.7325 12.7325 12.8433 12.8433 12.8636 12.8636 18.5147 18.5147 19.3684 19.3684 19.3791 19.3791 21.1903 21.1903 k = 0.0000 0.0556-0.0000 ( 1567 PWs) bands (ev): -18.3025 -18.3025 -7.2962 -7.2962 -3.7562 -3.7562 -3.6896 -3.6896 -1.2291 -1.2291 -0.2327 -0.2327 -0.1974 -0.1974 6.2849 6.2849 6.4221 6.4221 6.4243 6.4243 11.6403 11.6403 11.6525 11.6525 11.6663 11.6663 12.7132 12.7132 12.8239 12.8239 12.8534 12.8534 18.5473 18.5473 19.3951 19.3951 19.4114 19.4114 21.2024 21.2024 k = 0.0000 0.0667-0.0000 ( 1571 PWs) bands (ev): -18.3007 -18.3007 -7.2959 -7.2959 -3.7828 -3.7828 -3.6882 -3.6882 -1.2180 -1.2180 -0.2283 -0.2283 -0.1780 -0.1780 6.2842 6.2842 6.4191 6.4191 6.4225 6.4225 11.6193 11.6193 11.6375 11.6375 11.6510 11.6510 12.6878 12.6878 12.8026 12.8026 12.8410 12.8410 18.5868 18.5868 19.4276 19.4276 19.4504 19.4504 21.2165 21.2165 k = 0.0000 0.0778-0.0000 ( 1579 PWs) bands (ev): -18.2986 -18.2986 -7.2955 -7.2955 -3.8133 -3.8133 -3.6866 -3.6866 -1.2056 -1.2056 -0.2232 -0.2232 -0.1554 -0.1554 6.2835 6.2835 6.4155 6.4155 6.4206 6.4206 11.5946 11.5946 11.6203 11.6203 11.6335 11.6335 12.6557 12.6557 12.7802 12.7802 12.8265 12.8265 18.6328 18.6328 19.4660 19.4660 19.4960 19.4960 21.2328 21.2328 k = 0.0000 0.0889-0.0000 ( 1575 PWs) bands (ev): -18.2962 -18.2962 -7.2951 -7.2951 -3.8472 -3.8472 -3.6848 -3.6848 -1.1921 -1.1921 -0.2173 -0.2173 -0.1298 -0.1298 6.2827 6.2827 6.4114 6.4114 6.4187 6.4187 11.5666 11.5666 11.6009 11.6009 11.6142 11.6142 12.6167 12.6167 12.7572 12.7572 12.8098 12.8098 18.6853 18.6853 19.5102 19.5102 19.5478 19.5478 21.2512 21.2512 k = 0.0000 0.1000-0.0000 ( 1575 PWs) bands (ev): -18.2935 -18.2935 -7.2946 -7.2946 -3.8841 -3.8841 -3.6828 -3.6828 -1.1778 -1.1778 -0.2107 -0.2107 -0.1015 -0.1015 6.2818 6.2818 6.4066 6.4066 6.4168 6.4168 11.5356 11.5356 11.5797 11.5797 11.5930 11.5930 12.5711 12.5711 12.7337 12.7337 12.7912 12.7912 18.7439 18.7439 19.5602 19.5602 19.6055 19.6055 21.2719 21.2719 k = 0.0000 0.1111-0.0000 ( 1583 PWs) bands (ev): -18.2906 -18.2906 -7.2943 -7.2943 -3.9237 -3.9237 -3.6805 -3.6805 -1.1628 -1.1628 -0.2034 -0.2034 -0.0708 -0.0708 6.2807 6.2807 6.4013 6.4013 6.4153 6.4153 11.5016 11.5016 11.5568 11.5568 11.5703 11.5703 12.5193 12.5193 12.7095 12.7095 12.7705 12.7705 18.8083 18.8083 19.6159 19.6159 19.6689 19.6689 21.2950 21.2950 k = 0.0000 0.1222-0.0000 ( 1575 PWs) bands (ev): -18.2874 -18.2874 -7.2939 -7.2939 -3.9654 -3.9654 -3.6780 -3.6780 -1.1474 -1.1474 -0.1955 -0.1955 -0.0379 -0.0379 6.2795 6.2795 6.3954 6.3954 6.4141 6.4141 11.4652 11.4652 11.5324 11.5324 11.5463 11.5463 12.4622 12.4622 12.6845 12.6845 12.7480 12.7480 18.8783 18.8783 19.6773 19.6773 19.7376 19.7376 21.3203 21.3203 k = 0.0000 0.1333-0.0000 ( 1583 PWs) bands (ev): -18.2839 -18.2839 -7.2935 -7.2935 -4.0089 -4.0089 -3.6754 -3.6754 -1.1316 -1.1316 -0.1869 -0.1869 -0.0032 -0.0032 6.2781 6.2781 6.3890 6.3890 6.4136 6.4136 11.4265 11.4265 11.5069 11.5069 11.5212 11.5212 12.4000 12.4000 12.6584 12.6584 12.7237 12.7237 18.9535 18.9535 19.7443 19.7443 19.8111 19.8111 21.3478 21.3478 k = 0.0000 0.1444-0.0000 ( 1583 PWs) bands (ev): -18.2802 -18.2802 -7.2933 -7.2933 -4.0539 -4.0539 -3.6726 -3.6726 -1.1158 -1.1158 -0.1777 -0.1777 0.0331 0.0331 6.2763 6.2763 6.3819 6.3819 6.4140 6.4140 11.3858 11.3858 11.4805 11.4805 11.4953 11.4953 12.3334 12.3334 12.6312 12.6312 12.6977 12.6977 19.0337 19.0337 19.8168 19.8168 19.8892 19.8892 21.3777 21.3777 k = 0.0000 0.1556-0.0000 ( 1583 PWs) bands (ev): -18.2763 -18.2763 -7.2931 -7.2931 -4.0998 -4.0998 -3.6696 -3.6696 -1.0999 -1.0999 -0.1679 -0.1679 0.0706 0.0706 6.2741 6.2741 6.3743 6.3743 6.4155 6.4155 11.3435 11.3435 11.4533 11.4533 11.4689 11.4689 12.2629 12.2629 12.6027 12.6027 12.6700 12.6700 19.1185 19.1185 19.8946 19.8946 19.9715 19.9715 21.4097 21.4097 k = 0.0000 0.1667-0.0000 ( 1583 PWs) bands (ev): -18.2722 -18.2722 -7.2930 -7.2930 -4.1465 -4.1465 -3.6665 -3.6665 -1.0840 -1.0840 -0.1576 -0.1576 0.1091 0.1091 6.2714 6.2714 6.3661 6.3661 6.4184 6.4184 11.2997 11.2997 11.4258 11.4258 11.4422 11.4422 12.1890 12.1890 12.5731 12.5731 12.6407 12.6407 19.2076 19.2076 19.9778 19.9778 20.0575 20.0575 21.4440 21.4440 k = 0.0000 0.1778-0.0000 ( 1583 PWs) bands (ev): -18.2679 -18.2679 -7.2931 -7.2931 -4.1935 -4.1935 -3.6632 -3.6632 -1.0682 -1.0682 -0.1469 -0.1469 0.1481 0.1481 6.2681 6.2681 6.3573 6.3573 6.4229 6.4229 11.2547 11.2547 11.3981 11.3981 11.4154 11.4154 12.1119 12.1119 12.5423 12.5423 12.6100 12.6100 19.3007 19.3007 20.0660 20.0660 20.1468 20.1468 21.4805 21.4805 k = 0.0000 0.1889-0.0000 ( 1591 PWs) bands (ev): -18.2635 -18.2635 -7.2933 -7.2933 -4.2406 -4.2406 -3.6598 -3.6598 -1.0527 -1.0527 -0.1357 -0.1357 0.1873 0.1873 6.2640 6.2640 6.3479 6.3479 6.4293 6.4293 11.2089 11.2089 11.3704 11.3704 11.3888 11.3888 12.0321 12.0321 12.5104 12.5104 12.5780 12.5780 19.3976 19.3976 20.1592 20.1592 20.2390 20.2390 21.5190 21.5190 k = 0.0000 0.2000-0.0000 ( 1591 PWs) bands (ev): -18.2589 -18.2589 -7.2937 -7.2937 -4.2875 -4.2875 -3.6564 -3.6564 -1.0373 -1.0373 -0.1241 -0.1241 0.2266 0.2266 6.2593 6.2593 6.3381 6.3381 6.4376 6.4376 11.1625 11.1625 11.3431 11.3431 11.3627 11.3627 11.9499 11.9499 12.4775 12.4775 12.5448 12.5448 19.4979 19.4979 20.2570 20.2570 20.3336 20.3336 21.5597 21.5597 k = 0.0000 0.2111-0.0000 ( 1591 PWs) bands (ev): -18.2543 -18.2543 -7.2942 -7.2942 -4.3339 -4.3339 -3.6528 -3.6528 -1.0221 -1.0221 -0.1122 -0.1122 0.2656 0.2656 6.2538 6.2538 6.3277 6.3277 6.4480 6.4480 11.1157 11.1157 11.3162 11.3162 11.3372 11.3372 11.8658 11.8658 12.4436 12.4436 12.5104 12.5104 19.6015 19.6015 20.3592 20.3592 20.4304 20.4304 21.6024 21.6024 k = 0.0000 0.2222-0.0000 ( 1583 PWs) bands (ev): -18.2495 -18.2495 -7.2949 -7.2949 -4.3797 -4.3797 -3.6492 -3.6492 -1.0073 -1.0073 -0.1000 -0.1000 0.3040 0.3040 6.2476 6.2476 6.3168 6.3168 6.4606 6.4606 11.0689 11.0689 11.2901 11.2901 11.3126 11.3126 11.7800 11.7800 12.4089 12.4089 12.4750 12.4750 19.7081 19.7081 20.4656 20.4656 20.5288 20.5288 21.6470 21.6470 k = 0.0000 0.2333-0.0000 ( 1582 PWs) bands (ev): -18.2446 -18.2446 -7.2958 -7.2958 -4.4246 -4.4246 -3.6455 -3.6455 -0.9927 -0.9927 -0.0875 -0.0875 0.3416 0.3416 6.2408 6.2408 6.3055 6.3055 6.4755 6.4755 11.0221 11.0221 11.2649 11.2649 11.2891 11.2891 11.6928 11.6928 12.3734 12.3734 12.4387 12.4387 19.8174 19.8174 20.5757 20.5757 20.6283 20.6283 21.6936 21.6936 k = 0.0000 0.2444-0.0000 ( 1582 PWs) bands (ev): -18.2397 -18.2397 -7.2970 -7.2970 -4.4684 -4.4684 -3.6418 -3.6418 -0.9784 -0.9784 -0.0749 -0.0749 0.3783 0.3783 6.2333 6.2333 6.2938 6.2938 6.4926 6.4926 10.9757 10.9757 11.2408 11.2408 11.2667 11.2667 11.6047 11.6047 12.3373 12.3373 12.4017 12.4017 19.9292 19.9292 20.6892 20.6892 20.7286 20.7286 21.7419 21.7419 k = 0.0000 0.2556-0.0000 ( 1582 PWs) bands (ev): -18.2348 -18.2348 -7.2983 -7.2983 -4.5110 -4.5110 -3.6380 -3.6380 -0.9645 -0.9645 -0.0621 -0.0621 0.4138 0.4138 6.2253 6.2253 6.2817 6.2817 6.5120 6.5120 10.9298 10.9298 11.2178 11.2178 11.2458 11.2458 11.5159 11.5159 12.3007 12.3007 12.3641 12.3641 20.0433 20.0433 20.8057 20.8057 20.8292 20.8292 21.7920 21.7920 k = 0.0000 0.2667-0.0000 ( 1566 PWs) bands (ev): -18.2299 -18.2299 -7.2998 -7.2998 -4.5522 -4.5522 -3.6343 -3.6343 -0.9509 -0.9509 -0.0493 -0.0493 0.4480 0.4480 6.2169 6.2169 6.2693 6.2693 6.5335 6.5335 10.8846 10.8846 11.1962 11.1962 11.2264 11.2264 11.4268 11.4268 12.2638 12.2638 12.3259 12.3259 20.1595 20.1595 20.9246 20.9246 20.9298 20.9298 21.8437 21.8437 k = 0.0000 0.2778-0.0000 ( 1566 PWs) bands (ev): -18.2250 -18.2250 -7.3016 -7.3016 -4.5919 -4.5919 -3.6306 -3.6306 -0.9377 -0.9377 -0.0365 -0.0365 0.4807 0.4807 6.2082 6.2082 6.2567 6.2567 6.5571 6.5571 10.8404 10.8404 11.1759 11.1759 11.2086 11.2086 11.3378 11.3378 12.2265 12.2265 12.2874 12.2874 20.2774 20.2774 21.0297 21.0297 21.0455 21.0455 21.8969 21.8969 k = 0.0000 0.2889-0.0000 ( 1566 PWs) bands (ev): -18.2202 -18.2202 -7.3035 -7.3035 -4.6300 -4.6300 -3.6269 -3.6269 -0.9249 -0.9249 -0.0238 -0.0238 0.5118 0.5118 6.1991 6.1991 6.2440 6.2440 6.5827 6.5827 10.7973 10.7973 11.1566 11.1566 11.1925 11.1925 11.2497 11.2497 12.1892 12.1892 12.2486 12.2486 20.3969 20.3969 21.1286 21.1286 21.1677 21.1677 21.9515 21.9515 k = 0.0000 0.3000-0.0000 ( 1566 PWs) bands (ev): -18.2154 -18.2154 -7.3056 -7.3056 -4.6663 -4.6663 -3.6233 -3.6233 -0.9126 -0.9126 -0.0112 -0.0112 0.5413 0.5413 6.1899 6.1899 6.2311 6.2311 6.6101 6.6101 10.7555 10.7555 11.1338 11.1338 11.1674 11.1674 11.1783 11.1783 12.1519 12.1519 12.2097 12.2097 20.5177 20.5177 21.2260 21.2260 21.2905 21.2905 22.0073 22.0073 k = 0.0000 0.3111-0.0000 ( 1566 PWs) bands (ev): -18.2107 -18.2107 -7.3079 -7.3079 -4.7009 -4.7009 -3.6198 -3.6198 -0.9007 -0.9007 0.0011 0.0011 0.5691 0.5691 6.1805 6.1805 6.2182 6.2182 6.6392 6.6392 10.7150 10.7150 11.0679 11.0679 11.1309 11.1309 11.1659 11.1659 12.1148 12.1148 12.1709 12.1709 20.6394 20.6394 21.3216 21.3216 21.4134 21.4134 22.0640 22.0640 k = 0.0000 0.3222-0.0000 ( 1574 PWs) bands (ev): -18.2062 -18.2062 -7.3103 -7.3103 -4.7337 -4.7337 -3.6163 -3.6163 -0.8893 -0.8893 0.0133 0.0133 0.5951 0.5951 6.1711 6.1711 6.2054 6.2054 6.6698 6.6698 10.6762 10.6762 10.9837 10.9837 11.1157 11.1157 11.1553 11.1553 12.0780 12.0780 12.1324 12.1324 20.7618 20.7618 21.4147 21.4147 21.5354 21.5354 22.1216 22.1216 k = 0.0000 0.3333-0.0000 ( 1582 PWs) bands (ev): -18.2018 -18.2018 -7.3128 -7.3128 -4.7645 -4.7645 -3.6130 -3.6130 -0.8784 -0.8784 0.0251 0.0251 0.6193 0.6193 6.1618 6.1618 6.1928 6.1928 6.7016 6.7016 10.6391 10.6391 10.8998 10.8998 11.1037 11.1037 11.1466 11.1466 12.0417 12.0417 12.0941 12.0941 20.8843 20.8843 21.5051 21.5051 21.6559 21.6559 22.1797 22.1797 k = 0.0000 0.3444-0.0000 ( 1574 PWs) bands (ev): -18.1976 -18.1976 -7.3154 -7.3154 -4.7934 -4.7934 -3.6098 -3.6098 -0.8680 -0.8680 0.0365 0.0365 0.6418 0.6418 6.1526 6.1526 6.1804 6.1804 6.7344 6.7344 10.6038 10.6038 10.8178 10.8178 11.0938 11.0938 11.1398 11.1398 12.0061 12.0061 12.0565 12.0565 21.0067 21.0067 21.5923 21.5923 21.7739 21.7739 22.2382 22.2382 k = 0.0000 0.3556-0.0000 ( 1578 PWs) bands (ev): -18.1935 -18.1935 -7.3181 -7.3181 -4.8203 -4.8203 -3.6067 -3.6067 -0.8582 -0.8582 0.0474 0.0474 0.6625 0.6625 6.1436 6.1436 6.1683 6.1683 6.7678 6.7678 10.5704 10.5704 10.7381 10.7381 11.0857 11.0857 11.1348 11.1348 11.9714 11.9714 12.0197 12.0197 21.1284 21.1284 21.6757 21.6757 21.8884 21.8884 22.2966 22.2966 k = 0.0000 0.3667-0.0000 ( 1578 PWs) bands (ev): -18.1897 -18.1897 -7.3208 -7.3208 -4.8452 -4.8452 -3.6038 -3.6038 -0.8490 -0.8490 0.0578 0.0578 0.6814 0.6814 6.1349 6.1349 6.1567 6.1567 6.8016 6.8016 10.5391 10.5391 10.6614 10.6614 11.0792 11.0792 11.1315 11.1315 11.9378 11.9378 11.9838 11.9838 21.2488 21.2488 21.7551 21.7551 21.9985 21.9985 22.3546 22.3546 k = 0.0000 0.3778-0.0000 ( 1578 PWs) bands (ev): -18.1861 -18.1861 -7.3234 -7.3234 -4.8680 -4.8680 -3.6011 -3.6011 -0.8405 -0.8405 0.0677 0.0677 0.6986 0.6986 6.1265 6.1265 6.1456 6.1456 6.8352 6.8352 10.5100 10.5100 10.5880 10.5880 11.0744 11.0744 11.1298 11.1298 11.9054 11.9054 11.9490 11.9490 21.3673 21.3673 21.8299 21.8299 22.1031 22.1031 22.4118 22.4118 k = 0.0000 0.3889-0.0000 ( 1578 PWs) bands (ev): -18.1827 -18.1827 -7.3260 -7.3260 -4.8889 -4.8889 -3.5985 -3.5985 -0.8325 -0.8325 0.0769 0.0769 0.7141 0.7141 6.1186 6.1186 6.1351 6.1351 6.8682 6.8682 10.4831 10.4831 10.5185 10.5185 11.0709 11.0709 11.1296 11.1296 11.8746 11.8746 11.9157 11.9157 21.4830 21.4830 21.8998 21.8998 22.2011 22.2011 22.4676 22.4676 k = 0.0000 0.4000-0.0000 ( 1578 PWs) bands (ev): -18.1796 -18.1796 -7.3285 -7.3285 -4.9077 -4.9077 -3.5962 -3.5962 -0.8253 -0.8253 0.0854 0.0854 0.7279 0.7279 6.1112 6.1112 6.1253 6.1253 6.9003 6.9003 10.4534 10.4534 10.4585 10.4585 11.0688 11.0688 11.1307 11.1307 11.8454 11.8454 11.8841 11.8841 21.5950 21.5950 21.9643 21.9643 22.2915 22.2915 22.5215 22.5215 k = 0.0000 0.4111-0.0000 ( 1578 PWs) bands (ev): -18.1768 -18.1768 -7.3308 -7.3308 -4.9245 -4.9245 -3.5941 -3.5941 -0.8187 -0.8187 0.0932 0.0932 0.7401 0.7401 6.1044 6.1044 6.1163 6.1163 6.9309 6.9309 10.3932 10.3932 10.4364 10.4364 11.0678 11.0678 11.1328 11.1328 11.8183 11.8183 11.8544 11.8544 21.7023 21.7023 22.0232 22.0232 22.3732 22.3732 22.5728 22.5728 k = 0.0000 0.4222-0.0000 ( 1578 PWs) bands (ev): -18.1743 -18.1743 -7.3330 -7.3330 -4.9393 -4.9393 -3.5922 -3.5922 -0.8128 -0.8128 0.1001 0.1001 0.7508 0.7508 6.0982 6.0982 6.1081 6.1081 6.9596 6.9596 10.3384 10.3384 10.4167 10.4167 11.0676 11.0676 11.1358 11.1358 11.7934 11.7934 11.8269 11.8269 21.8037 21.8037 22.0761 22.0761 22.4454 22.4454 22.6209 22.6209 k = 0.0000 0.4333-0.0000 ( 1574 PWs) bands (ev): -18.1721 -18.1721 -7.3349 -7.3349 -4.9521 -4.9521 -3.5905 -3.5905 -0.8077 -0.8077 0.1063 0.1063 0.7599 0.7599 6.0927 6.0927 6.1009 6.1009 6.9857 6.9857 10.2895 10.2895 10.3994 10.3994 11.0682 11.0682 11.1394 11.1394 11.7711 11.7711 11.8021 11.8021 21.8977 21.8977 22.1225 22.1225 22.5072 22.5072 22.6650 22.6650 k = 0.0000 0.4444-0.0000 ( 1574 PWs) bands (ev): -18.1702 -18.1702 -7.3367 -7.3367 -4.9629 -4.9629 -3.5891 -3.5891 -0.8034 -0.8034 0.1115 0.1115 0.7676 0.7676 6.0880 6.0880 6.0947 6.0947 7.0089 7.0089 10.2472 10.2472 10.3848 10.3848 11.0692 11.0692 11.1432 11.1432 11.7515 11.7515 11.7802 11.7802 21.9827 21.9827 22.1624 22.1624 22.5584 22.5584 22.7043 22.7043 k = 0.0000 0.4556-0.0000 ( 1574 PWs) bands (ev): -18.1686 -18.1686 -7.3381 -7.3381 -4.9717 -4.9717 -3.5879 -3.5879 -0.7998 -0.7998 0.1159 0.1159 0.7738 0.7738 6.0841 6.0841 6.0895 6.0895 7.0286 7.0286 10.2117 10.2117 10.3728 10.3728 11.0705 11.0705 11.1470 11.1470 11.7351 11.7351 11.7616 11.7616 22.0569 22.0569 22.1953 22.1953 22.5988 22.5988 22.7379 22.7379 k = 0.0000 0.4667-0.0000 ( 1574 PWs) bands (ev): -18.1674 -18.1674 -7.3393 -7.3393 -4.9786 -4.9786 -3.5870 -3.5870 -0.7970 -0.7970 0.1193 0.1193 0.7786 0.7786 6.0810 6.0810 6.0855 6.0855 7.0444 7.0444 10.1837 10.1837 10.3634 10.3634 11.0718 11.0718 11.1504 11.1504 11.7219 11.7219 11.7467 11.7467 22.1180 22.1180 22.2212 22.2212 22.6287 22.6287 22.7650 22.7650 k = 0.0000 0.4778-0.0000 ( 1562 PWs) bands (ev): -18.1665 -18.1665 -7.3401 -7.3401 -4.9834 -4.9834 -3.5863 -3.5863 -0.7949 -0.7949 0.1218 0.1218 0.7820 0.7820 6.0787 6.0787 6.0825 6.0825 7.0560 7.0560 10.1634 10.1634 10.3567 10.3567 11.0729 11.0729 11.1530 11.1530 11.7124 11.7124 11.7358 11.7358 22.1639 22.1639 22.2398 22.2398 22.6490 22.6490 22.7850 22.7850 k = 0.0000 0.4889-0.0000 ( 1562 PWs) bands (ev): -18.1660 -18.1660 -7.3406 -7.3406 -4.9864 -4.9864 -3.5859 -3.5859 -0.7937 -0.7937 0.1232 0.1232 0.7840 0.7840 6.0774 6.0774 6.0807 6.0807 7.0631 7.0631 10.1511 10.1511 10.3526 10.3526 11.0736 11.0736 11.1547 11.1547 11.7066 11.7066 11.7291 11.7291 22.1925 22.1925 22.2510 22.2510 22.6605 22.6605 22.7972 22.7972 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -18.1658 -18.1658 -7.3407 -7.3407 -4.9873 -4.9873 -3.5858 -3.5858 -0.7933 -0.7933 0.1237 0.1237 0.7847 0.7847 6.0769 6.0769 6.0802 6.0802 7.0655 7.0655 10.1470 10.1470 10.3513 10.3513 11.0739 11.0739 11.1553 11.1553 11.7047 11.7047 11.7269 11.7269 22.2024 22.2024 22.2548 22.2548 22.6643 22.6643 22.8013 22.8013 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -18.1658 -18.1658 -7.3407 -7.3407 -4.9873 -4.9873 -3.5858 -3.5858 -0.7933 -0.7933 0.1237 0.1237 0.7847 0.7847 6.0769 6.0769 6.0802 6.0802 7.0655 7.0655 10.1470 10.1470 10.3513 10.3513 11.0739 11.0739 11.1553 11.1553 11.7047 11.7047 11.7269 11.7269 22.2024 22.2024 22.2548 22.2548 22.6643 22.6643 22.8013 22.8013 k = 0.0111 0.5000-0.0000 ( 1566 PWs) bands (ev): -18.1657 -18.1657 -7.3398 -7.3398 -4.9882 -4.9882 -3.5869 -3.5869 -0.7931 -0.7931 0.1240 0.1240 0.7838 0.7838 6.0720 6.0720 6.0797 6.0797 7.0736 7.0736 10.1412 10.1412 10.3486 10.3486 11.0777 11.0777 11.1594 11.1594 11.7036 11.7036 11.7258 11.7258 22.2039 22.2039 22.2555 22.2555 22.6670 22.6670 22.8043 22.8043 k = 0.0222 0.5000-0.0000 ( 1574 PWs) bands (ev): -18.1653 -18.1653 -7.3369 -7.3369 -4.9907 -4.9907 -3.5902 -3.5902 -0.7924 -0.7924 0.1249 0.1249 0.7811 0.7811 6.0542 6.0542 6.0818 6.0818 7.0975 7.0975 10.1229 10.1229 10.3428 10.3428 11.0847 11.0847 11.1752 11.1752 11.6998 11.6998 11.7235 11.7235 22.2082 22.2082 22.2579 22.2579 22.6751 22.6751 22.8131 22.8131 k = 0.0333 0.5000-0.0000 ( 1574 PWs) bands (ev): -18.1647 -18.1647 -7.3321 -7.3321 -4.9948 -4.9948 -3.5957 -3.5957 -0.7911 -0.7911 0.1265 0.1265 0.7766 0.7766 6.0260 6.0260 6.0856 6.0856 7.1355 7.1355 10.0908 10.0908 10.3382 10.3382 11.0864 11.0864 11.2078 11.2078 11.6922 11.6922 11.7211 11.7211 22.2156 22.2156 22.2618 22.2618 22.6886 22.6886 22.8277 22.8277 k = 0.0444 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.1638 -18.1638 -7.3253 -7.3253 -5.0005 -5.0005 -3.6035 -3.6035 -0.7894 -0.7894 0.1286 0.1286 0.7705 0.7705 5.9895 5.9895 6.0911 6.0911 7.1856 7.1856 10.0448 10.0448 10.3385 10.3385 11.0808 11.0808 11.2560 11.2560 11.6798 11.6798 11.7195 11.7195 22.2259 22.2259 22.2671 22.2671 22.7076 22.7076 22.8481 22.8481 k = 0.0556 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.1626 -18.1626 -7.3166 -7.3166 -5.0079 -5.0079 -3.6134 -3.6134 -0.7873 -0.7873 0.1313 0.1313 0.7627 0.7627 5.9468 5.9468 6.0981 6.0981 7.2456 7.2456 9.9873 9.9873 10.3444 10.3444 11.0696 11.0696 11.3147 11.3147 11.6628 11.6628 11.7187 11.7187 22.2391 22.2391 22.2739 22.2739 22.7320 22.7320 22.8741 22.8741 k = 0.0667 0.5000-0.0000 ( 1580 PWs) bands (ev): -18.1613 -18.1613 -7.3059 -7.3059 -5.0167 -5.0167 -3.6256 -3.6256 -0.7846 -0.7846 0.1346 0.1346 0.7534 0.7534 5.8996 5.8996 6.1067 6.1067 7.3137 7.3137 9.9210 9.9210 10.3557 10.3557 11.0541 11.0541 11.3804 11.3804 11.6416 11.6416 11.7183 11.7183 22.2553 22.2553 22.2820 22.2820 22.7619 22.7619 22.9056 22.9056 k = 0.0778 0.5000-0.0000 ( 1580 PWs) bands (ev): -18.1597 -18.1597 -7.2934 -7.2934 -5.0271 -5.0271 -3.6401 -3.6401 -0.7815 -0.7815 0.1385 0.1385 0.7428 0.7428 5.8493 5.8493 6.1168 6.1168 7.3885 7.3885 9.8486 9.8486 10.3715 10.3715 11.0352 11.0352 11.4505 11.4505 11.6164 11.6164 11.7182 11.7182 22.2743 22.2743 22.2914 22.2914 22.7972 22.7972 22.9425 22.9425 k = 0.0889 0.5000-0.0000 ( 1580 PWs) bands (ev): -18.1578 -18.1578 -7.2789 -7.2789 -5.0389 -5.0389 -3.6569 -3.6569 -0.7780 -0.7780 0.1430 0.1430 0.7309 0.7309 5.7970 5.7970 6.1284 6.1284 7.4686 7.4686 9.7717 9.7717 10.3911 10.3911 11.0132 11.0132 11.5233 11.5233 11.5876 11.5876 11.7183 11.7183 22.2960 22.2960 22.3021 22.3021 22.8379 22.8379 22.9845 22.9845 k = 0.1000 0.5000-0.0000 ( 1580 PWs) bands (ev): -18.1558 -18.1558 -7.2625 -7.2625 -5.0521 -5.0521 -3.6759 -3.6759 -0.7742 -0.7742 0.1480 0.1480 0.7180 0.7180 5.7436 5.7436 6.1415 6.1415 7.5531 7.5531 9.6919 9.6919 10.4141 10.4141 10.9884 10.9884 11.5544 11.5544 11.5986 11.5986 11.7185 11.7185 22.3140 22.3140 22.3207 22.3207 22.8840 22.8840 23.0314 23.0314 k = 0.1111 0.5000-0.0000 ( 1584 PWs) bands (ev): -18.1535 -18.1535 -7.2443 -7.2443 -5.0665 -5.0665 -3.6972 -3.6972 -0.7699 -0.7699 0.1536 0.1536 0.7041 0.7041 5.6895 5.6895 6.1561 6.1561 7.6413 7.6413 9.6101 9.6101 10.4401 10.4401 10.9611 10.9611 11.5188 11.5188 11.6736 11.6736 11.7190 11.7190 22.3271 22.3271 22.3479 22.3479 22.9355 22.9355 23.0829 23.0829 k = 0.1222 0.5000-0.0000 ( 1584 PWs) bands (ev): -18.1511 -18.1511 -7.2241 -7.2241 -5.0822 -5.0822 -3.7208 -3.7208 -0.7653 -0.7653 0.1596 0.1596 0.6895 0.6895 5.6352 5.6352 6.1721 6.1721 7.7325 7.7325 9.5270 9.5270 10.4688 10.4688 10.9315 10.9315 11.4798 11.4798 11.7174 11.7174 11.7515 11.7515 22.3413 22.3413 22.3778 22.3778 22.9921 22.9921 23.1388 23.1388 k = 0.1333 0.5000-0.0000 ( 1584 PWs) bands (ev): -18.1484 -18.1484 -7.2021 -7.2021 -5.0990 -5.0990 -3.7467 -3.7467 -0.7603 -0.7603 0.1662 0.1662 0.6743 0.6743 5.5811 5.5811 6.1895 6.1895 7.8263 7.8263 9.4432 9.4432 10.4999 10.4999 10.8998 10.8998 11.4377 11.4377 11.7180 11.7180 11.8270 11.8270 22.3567 22.3567 22.4104 22.4104 23.0538 23.0538 23.1988 23.1988 k = 0.1444 0.5000-0.0000 ( 1584 PWs) bands (ev): -18.1456 -18.1456 -7.1782 -7.1782 -5.1168 -5.1168 -3.7750 -3.7750 -0.7551 -0.7551 0.1732 0.1732 0.6588 0.6588 5.5273 5.5273 6.2082 6.2082 7.9222 7.9222 9.3591 9.3591 10.5331 10.5331 10.8663 10.8663 11.3929 11.3929 11.7180 11.7180 11.9028 11.9028 22.3733 22.3733 22.4454 22.4454 23.1204 23.1204 23.2626 23.2626 k = 0.1556 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1426 -18.1426 -7.1525 -7.1525 -5.1356 -5.1356 -3.8055 -3.8055 -0.7496 -0.7496 0.1807 0.1807 0.6430 0.6430 5.4742 5.4742 6.2283 6.2283 8.0198 8.0198 9.2751 9.2751 10.5682 10.5682 10.8312 10.8312 11.3454 11.3454 11.7177 11.7177 11.9781 11.9781 22.3910 22.3910 22.4829 22.4829 23.1919 23.1919 23.3299 23.3299 k = 0.1667 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1395 -18.1395 -7.1249 -7.1249 -5.1552 -5.1552 -3.8384 -3.8384 -0.7438 -0.7438 0.1886 0.1886 0.6272 0.6272 5.4217 5.4217 6.2496 6.2496 8.1187 8.1187 9.1915 9.1915 10.6047 10.6047 10.7949 10.7949 11.2956 11.2956 11.7172 11.7172 12.0526 12.0526 22.4099 22.4099 22.5228 22.5228 23.2679 23.2679 23.4002 23.4002 k = 0.1778 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.1362 -18.1362 -7.0956 -7.0956 -5.1755 -5.1755 -3.8736 -3.8736 -0.7379 -0.7379 0.1969 0.1969 0.6115 0.6115 5.3701 5.3701 6.2722 6.2722 8.2188 8.2188 9.1085 9.1085 10.6420 10.6420 10.7580 10.7580 11.2435 11.2435 11.7164 11.7164 12.1261 12.1261 22.4300 22.4300 22.5649 22.5649 23.3485 23.3485 23.4733 23.4733 k = 0.1889 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.1328 -18.1328 -7.0644 -7.0644 -5.1965 -5.1965 -3.9110 -3.9110 -0.7318 -0.7318 0.2055 0.2055 0.5961 0.5961 5.3194 5.3194 6.2960 6.2960 8.3196 8.3196 9.0264 9.0264 10.6759 10.6759 10.7248 10.7248 11.1896 11.1896 11.7153 11.7153 12.1985 12.1985 22.4512 22.4512 22.6092 22.6092 23.4332 23.4332 23.5487 23.5487 k = 0.2000 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1294 -18.1294 -7.0314 -7.0314 -5.2180 -5.2180 -3.9507 -3.9507 -0.7255 -0.7255 0.2145 0.2145 0.5810 0.5810 5.2697 5.2697 6.3208 6.3208 8.4208 8.4208 8.9453 8.9453 10.6692 10.6692 10.7325 10.7325 11.1339 11.1339 11.7139 11.7139 12.2697 12.2697 22.4736 22.4736 22.6556 22.6556 23.5220 23.5220 23.6262 23.6262 k = 0.2111 0.5000-0.0000 ( 1576 PWs) bands (ev): -18.1258 -18.1258 -6.9967 -6.9967 -5.2399 -5.2399 -3.9926 -3.9926 -0.7191 -0.7191 0.2237 0.2237 0.5665 0.5665 5.2210 5.2210 6.3467 6.3467 8.5223 8.5223 8.8655 8.8655 10.6323 10.6323 10.7705 10.7705 11.0768 11.0768 11.7121 11.7121 12.3394 12.3394 22.4972 22.4972 22.7039 22.7039 23.6145 23.6145 23.7053 23.7053 k = 0.2222 0.5000-0.0000 ( 1580 PWs) bands (ev): -18.1222 -18.1222 -6.9603 -6.9603 -5.2620 -5.2620 -4.0366 -4.0366 -0.7126 -0.7126 0.2332 0.2332 0.5525 0.5525 5.1734 5.1734 6.3736 6.3736 8.6237 8.6237 8.7872 8.7872 10.5922 10.5922 10.8119 10.8119 11.0183 11.0183 11.7098 11.7098 12.4076 12.4076 22.5220 22.5220 22.7539 22.7539 23.7103 23.7103 23.7858 23.7858 k = 0.2333 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.1185 -18.1185 -6.9221 -6.9221 -5.2844 -5.2844 -4.0828 -4.0828 -0.7061 -0.7061 0.2429 0.2429 0.5393 0.5393 5.1270 5.1270 6.4014 6.4014 8.7105 8.7105 8.7248 8.7248 10.5514 10.5514 10.8542 10.8542 10.9590 10.9590 11.7071 11.7071 12.4742 12.4742 22.5479 22.5479 22.8055 22.8055 23.8088 23.8088 23.8675 23.8675 k = 0.2444 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1148 -18.1148 -6.8823 -6.8823 -5.3069 -5.3069 -4.1310 -4.1310 -0.6995 -0.6995 0.2527 0.2527 0.5268 0.5268 5.0818 5.0818 6.4300 6.4300 8.6356 8.6356 8.8254 8.8254 10.5104 10.5104 10.8946 10.8946 10.9011 10.9011 11.7039 11.7039 12.5391 12.5391 22.5750 22.5750 22.8585 22.8585 23.9088 23.9088 23.9510 23.9510 k = 0.2556 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1110 -18.1110 -6.8408 -6.8408 -5.3293 -5.3293 -4.1812 -4.1812 -0.6930 -0.6930 0.2626 0.2626 0.5152 0.5152 5.0379 5.0379 6.4593 6.4593 8.5626 8.5626 8.9251 8.9251 10.4695 10.4695 10.8379 10.8379 10.9398 10.9398 11.7001 11.7001 12.6020 12.6020 22.6031 22.6031 22.9126 22.9126 24.0061 24.0061 24.0389 24.0389 k = 0.2667 0.5000-0.0000 ( 1578 PWs) bands (ev): -18.1073 -18.1073 -6.7977 -6.7977 -5.3515 -5.3515 -4.2333 -4.2333 -0.6864 -0.6864 0.2726 0.2726 0.5044 0.5044 4.9953 4.9953 6.4892 6.4892 8.4917 8.4917 9.0238 9.0238 10.4289 10.4289 10.7770 10.7770 10.9822 10.9822 11.6957 11.6957 12.6631 12.6631 22.6323 22.6323 22.9674 22.9674 24.0908 24.0908 24.1288 24.1288 k = 0.2778 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.1036 -18.1036 -6.7530 -6.7530 -5.3736 -5.3736 -4.2872 -4.2872 -0.6800 -0.6800 0.2826 0.2826 0.4945 0.4945 4.9540 4.9540 6.5196 6.5196 8.4230 8.4230 9.1211 9.1211 10.3888 10.3888 10.7160 10.7160 11.0243 11.0243 11.6907 11.6907 12.7221 12.7221 22.6624 22.6624 23.0223 23.0223 24.0905 24.0905 24.1838 24.1838 k = 0.2889 0.5000-0.0000 ( 1582 PWs) bands (ev): -18.0999 -18.0999 -6.7067 -6.7067 -5.3952 -5.3952 -4.3428 -4.3428 -0.6736 -0.6736 0.2925 0.2925 0.4856 0.4856 4.9143 4.9143 6.5503 6.5503 8.3567 8.3567 9.2168 9.2168 10.3495 10.3495 10.6553 10.6553 11.0657 11.0657 11.6850 11.6850 12.7790 12.7790 22.6935 22.6935 23.0768 23.0768 24.0512 24.0512 24.2616 24.2616 k = 0.3000 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.0963 -18.0963 -6.6589 -6.6589 -5.4165 -5.4165 -4.4001 -4.4001 -0.6673 -0.6673 0.3023 0.3023 0.4775 0.4775 4.8760 4.8760 6.5813 6.5813 8.2929 8.2929 9.3106 9.3106 10.3111 10.3111 10.5951 10.5951 11.1063 11.1063 11.6786 11.6786 12.8336 12.8336 22.7253 22.7253 23.1298 23.1298 24.0156 24.0156 24.3383 24.3383 k = 0.3111 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.0928 -18.0928 -6.6096 -6.6096 -5.4371 -5.4371 -4.4588 -4.4588 -0.6611 -0.6611 0.3119 0.3119 0.4703 0.4703 4.8393 4.8393 6.6124 6.6124 8.2317 8.2317 9.4024 9.4024 10.2737 10.2737 10.5357 10.5357 11.1457 11.1457 11.6715 11.6715 12.8858 12.8858 22.7578 22.7578 23.1802 23.1802 23.9867 23.9867 24.4130 24.4130 k = 0.3222 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.0893 -18.0893 -6.5588 -6.5588 -5.4571 -5.4571 -4.5190 -4.5190 -0.6552 -0.6552 0.3214 0.3214 0.4640 0.4640 4.8042 4.8042 6.6433 6.6433 8.1733 8.1733 9.4918 9.4918 10.2377 10.2377 10.4774 10.4774 11.1839 11.1839 11.6637 11.6637 12.9357 12.9357 22.7909 22.7909 23.2265 23.2265 23.9662 23.9662 24.4852 24.4852 k = 0.3333 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.0860 -18.0860 -6.5067 -6.5067 -5.4764 -5.4764 -4.5805 -4.5805 -0.6494 -0.6494 0.3305 0.3305 0.4585 0.4585 4.7708 4.7708 6.6740 6.6740 8.1178 8.1178 9.5785 9.5785 10.2030 10.2030 10.4204 10.4204 11.2207 11.2207 11.6553 11.6553 12.9830 12.9830 22.8243 22.8243 23.2667 23.2667 23.9564 23.9564 24.5546 24.5546 k = 0.3444 0.5000-0.0000 ( 1586 PWs) bands (ev): -18.0828 -18.0828 -6.4531 -6.4531 -5.4949 -5.4949 -4.6431 -4.6431 -0.6438 -0.6438 0.3392 0.3392 0.4538 0.4538 4.7392 4.7392 6.7043 6.7043 8.0652 8.0652 9.6623 9.6623 10.1698 10.1698 10.3651 10.3651 11.2558 11.2558 11.6461 11.6461 13.0278 13.0278 22.8579 22.8579 23.2991 23.2991 23.9591 23.9591 24.6209 24.6209 k = 0.3556 0.5000-0.0000 ( 1588 PWs) bands (ev): -18.0797 -18.0797 -6.3983 -6.3983 -5.5125 -5.5125 -4.7068 -4.7068 -0.6385 -0.6385 0.3475 0.3475 0.4499 0.4499 4.7094 4.7094 6.7340 6.7340 8.0157 8.0157 9.7429 9.7429 10.1384 10.1384 10.3118 10.3118 11.2890 11.2890 11.6364 11.6364 13.0698 13.0698 22.8914 22.8914 23.3223 23.3223 23.9756 23.9756 24.6837 24.6837 k = 0.3667 0.5000-0.0000 ( 1588 PWs) bands (ev): -18.0768 -18.0768 -6.3422 -6.3422 -5.5290 -5.5290 -4.7715 -4.7715 -0.6334 -0.6334 0.3554 0.3554 0.4467 0.4467 4.6815 4.6815 6.7627 6.7627 7.9695 7.9695 9.8199 9.8199 10.1087 10.1087 10.2607 10.2607 11.3203 11.3203 11.6261 11.6261 13.1091 13.1091 22.9246 22.9246 23.3361 23.3361 24.0064 24.0064 24.7429 24.7429 k = 0.3778 0.5000-0.0000 ( 1592 PWs) bands (ev): -18.0741 -18.0741 -6.2848 -6.2848 -5.5445 -5.5445 -4.8369 -4.8369 -0.6287 -0.6287 0.3627 0.3627 0.4441 0.4441 4.6556 4.6556 6.7904 6.7904 7.9265 7.9265 9.8931 9.8931 10.0810 10.0810 10.2122 10.2122 11.3495 11.3495 11.6156 11.6156 13.1455 13.1455 22.9573 22.9573 23.3416 23.3416 24.0504 24.0504 24.7982 24.7982 k = 0.3889 0.5000-0.0000 ( 1592 PWs) bands (ev): -18.0716 -18.0716 -6.2263 -6.2263 -5.5589 -5.5589 -4.9031 -4.9031 -0.6242 -0.6242 0.3693 0.3693 0.4423 0.4423 4.6316 4.6316 6.8169 6.8169 7.8870 7.8870 9.9620 9.9620 10.0554 10.0554 10.1665 10.1665 11.3762 11.3762 11.6048 11.6048 13.1791 13.1791 22.9890 22.9890 23.3405 23.3405 24.1058 24.1058 24.8493 24.8493 k = 0.4000 0.5000-0.0000 ( 1588 PWs) bands (ev): -18.0692 -18.0692 -6.1668 -6.1668 -5.5721 -5.5721 -4.9698 -4.9698 -0.6201 -0.6201 0.3753 0.3753 0.4410 0.4410 4.6098 4.6098 6.8417 6.8417 7.8509 7.8509 10.0251 10.0251 10.0329 10.0329 10.1242 10.1242 11.4005 11.4005 11.5941 11.5941 13.2096 13.2096 23.0194 23.0194 23.3349 23.3349 24.1707 24.1707 24.8961 24.8961 k = 0.4111 0.5000-0.0000 ( 1592 PWs) bands (ev): -18.0671 -18.0671 -6.1062 -6.1062 -5.5840 -5.5840 -5.0370 -5.0370 -0.6164 -0.6164 0.3806 0.3806 0.4402 0.4402 4.5901 4.5901 6.8648 6.8648 7.8184 7.8184 10.0103 10.0103 10.0795 10.0795 10.0915 10.0915 11.4219 11.4219 11.5838 11.5838 13.2371 13.2371 23.0482 23.0482 23.3265 23.3265 24.2430 24.2430 24.9385 24.9427 k = 0.4222 0.5000-0.0000 ( 1592 PWs) bands (ev): -18.0652 -18.0652 -6.0448 -6.0448 -5.5946 -5.5946 -5.1045 -5.1045 -0.6130 -0.6130 0.3851 0.3851 0.4398 0.4398 4.5725 4.5725 6.8859 6.8859 7.7896 7.7896 9.9913 9.9913 10.0491 10.0491 10.1406 10.1406 11.4402 11.4402 11.5743 11.5743 13.2615 13.2615 23.0750 23.0750 23.3168 23.3168 24.3213 24.3213 24.9199 24.9199 k = 0.4333 0.5000-0.0000 ( 1600 PWs) bands (ev): -18.0636 -18.0636 -5.9826 -5.9826 -5.6038 -5.6038 -5.1721 -5.1721 -0.6101 -0.6101 0.3889 0.3889 0.4399 0.4399 4.5572 4.5572 6.9047 6.9047 7.7645 7.7645 9.9747 9.9747 10.0180 10.0180 10.1885 10.1885 11.4552 11.4552 11.5661 11.5661 13.2827 13.2827 23.0994 23.0994 23.3068 23.3068 24.4039 24.4039 24.8973 24.8973 k = 0.4444 0.5000-0.0000 ( 1600 PWs) bands (ev): -18.0621 -18.0621 -5.9197 -5.9197 -5.6116 -5.6116 -5.2397 -5.2397 -0.6076 -0.6076 0.3920 0.3920 0.4402 0.4402 4.5442 4.5442 6.9211 6.9211 7.7431 7.7431 9.9606 9.9606 9.9911 9.9911 10.2303 10.2303 11.4665 11.4665 11.5599 11.5599 13.3007 13.3007 23.1209 23.1209 23.2974 23.2974 24.4894 24.4894 24.8767 24.8767 k = 0.4556 0.5000-0.0000 ( 1604 PWs) bands (ev): -18.0610 -18.0610 -5.8566 -5.8566 -5.6177 -5.6177 -5.3070 -5.3070 -0.6055 -0.6055 0.3944 0.3944 0.4406 0.4406 4.5335 4.5335 6.9348 6.9348 7.7255 7.7255 9.9489 9.9489 9.9687 9.9687 10.2653 10.2653 11.4740 11.4740 11.5560 11.5560 13.3155 13.3155 23.1391 23.1391 23.2891 23.2891 24.5760 24.5760 24.8590 24.8590 k = 0.4667 0.5000-0.0000 ( 1604 PWs) bands (ev): -18.0600 -18.0600 -5.7939 -5.7939 -5.6217 -5.6217 -5.3737 -5.3737 -0.6038 -0.6038 0.3962 0.3962 0.4412 0.4412 4.5252 4.5252 6.9457 6.9457 7.7118 7.7118 9.9397 9.9397 9.9511 9.9511 10.2931 10.2931 11.4781 11.4781 11.5542 11.5542 13.3271 13.3271 23.1538 23.1538 23.2823 23.2823 24.6604 24.6604 24.8452 24.8452 k = 0.4778 0.5000-0.0000 ( 1596 PWs) bands (ev): -18.0594 -18.0594 -5.7336 -5.7336 -5.6226 -5.6226 -5.4390 -5.4390 -0.6027 -0.6027 0.3974 0.3974 0.4416 0.4416 4.5192 4.5192 6.9535 6.9535 7.7020 7.7020 9.9331 9.9331 9.9385 9.9385 10.3133 10.3133 11.4799 11.4799 11.5540 11.5540 13.3354 13.3354 23.1645 23.1645 23.2773 23.2773 24.7365 24.7365 24.8365 24.8365 k = 0.4889 0.5000-0.0000 ( 1596 PWs) bands (ev): -18.0590 -18.0590 -5.6837 -5.6837 -5.6148 -5.6148 -5.5001 -5.5001 -0.6019 -0.6019 0.3982 0.3982 0.4419 0.4419 4.5156 4.5156 6.9583 6.9583 7.6961 7.6961 9.9287 9.9287 9.9312 9.9312 10.3256 10.3256 11.4803 11.4803 11.5543 11.5543 13.3403 13.3403 23.1710 23.1710 23.2742 23.2742 24.7890 24.7890 24.8372 24.8372 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -18.0588 -18.0588 -5.6650 -5.6650 -5.5975 -5.5975 -5.5373 -5.5373 -0.6017 -0.6017 0.3984 0.3984 0.4420 0.4420 4.5144 4.5144 6.9599 6.9599 7.6942 7.6942 9.9270 9.9270 9.9291 9.9291 10.3297 10.3297 11.4804 11.4804 11.5545 11.5545 13.3420 13.3420 23.1732 23.1732 23.2731 23.2731 24.8031 24.8031 24.8448 24.8448 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -18.0588 -18.0588 -5.6650 -5.6650 -5.5975 -5.5975 -5.5373 -5.5373 -0.6017 -0.6017 0.3984 0.3984 0.4420 0.4420 4.5144 4.5144 6.9599 6.9599 7.6942 7.6942 9.9270 9.9270 9.9291 9.9291 10.3297 10.3297 11.4804 11.4804 11.5545 11.5545 13.3420 13.3420 23.1732 23.1732 23.2731 23.2731 24.8031 24.8031 24.8448 24.8448 k = 0.4922 0.4922-0.0000 ( 1596 PWs) bands (ev): -18.0590 -18.0590 -5.6835 -5.6835 -5.6147 -5.6147 -5.5004 -5.5004 -0.6019 -0.6019 0.3982 0.3982 0.4419 0.4419 4.5156 4.5156 6.9583 6.9583 7.6961 7.6961 9.9284 9.9284 9.9315 9.9315 10.3256 10.3256 11.4803 11.4803 11.5544 11.5544 13.3404 13.3404 23.1710 23.1710 23.2743 23.2743 24.7882 24.7882 24.8383 24.8383 k = 0.4844 0.4844-0.0000 ( 1596 PWs) bands (ev): -18.0594 -18.0594 -5.7330 -5.7330 -5.6223 -5.6223 -5.4399 -5.4399 -0.6026 -0.6026 0.3975 0.3975 0.4416 0.4416 4.5191 4.5191 6.9536 6.9536 7.7019 7.7019 9.9312 9.9312 9.9402 9.9402 10.3135 10.3135 11.4793 11.4793 11.5546 11.5546 13.3355 13.3355 23.1631 23.1631 23.2786 23.2786 24.7312 24.7312 24.8434 24.8434 k = 0.4766 0.4766-0.0000 ( 1604 PWs) bands (ev): -18.0600 -18.0600 -5.7931 -5.7931 -5.6210 -5.6210 -5.3753 -5.3753 -0.6038 -0.6038 0.3963 0.3963 0.4411 0.4411 4.5250 4.5250 6.9459 6.9459 7.7117 7.7117 9.9354 9.9354 9.9550 9.9550 10.2937 10.2937 11.4753 11.4753 11.5571 11.5571 13.3274 13.3274 23.1477 23.1477 23.2881 23.2881 24.6488 24.6488 24.8615 24.8615 k = 0.4688 0.4687-0.0000 ( 1604 PWs) bands (ev): -18.0609 -18.0609 -5.8555 -5.8555 -5.6164 -5.6164 -5.3096 -5.3096 -0.6054 -0.6054 0.3947 0.3947 0.4404 0.4404 4.5331 4.5331 6.9352 6.9352 7.7253 7.7253 9.9413 9.9413 9.9756 9.9756 10.2665 10.2665 11.4663 11.4663 11.5636 11.5636 13.3162 13.3162 23.1236 23.1236 23.3038 23.3038 24.5560 24.5560 24.8884 24.8884 k = 0.4609 0.4609-0.0000 ( 1596 PWs) bands (ev): -18.0621 -18.0621 -5.9182 -5.9182 -5.6095 -5.6095 -5.2436 -5.2436 -0.6074 -0.6074 0.3927 0.3927 0.4396 0.4396 4.5433 4.5433 6.9219 6.9219 7.7429 7.7429 9.9488 9.9488 10.0017 10.0017 10.2325 10.2325 11.4516 11.4516 11.5746 11.5746 13.3022 13.3022 23.0906 23.0907 23.3254 23.3254 24.4592 24.4592 24.9226 24.9226 k = 0.4531 0.4531-0.0000 ( 1600 PWs) bands (ev): -18.0636 -18.0636 -5.9805 -5.9805 -5.6008 -5.6008 -5.1777 -5.1777 -0.6099 -0.6099 0.3902 0.3902 0.4387 0.4387 4.5556 4.5556 6.9060 6.9060 7.7644 7.7644 9.9578 9.9578 10.0331 10.0331 10.1921 10.1921 11.4315 11.4315 11.5893 11.5893 13.2854 13.2854 23.0495 23.0495 23.3517 23.3517 24.3612 24.3612 24.9628 24.9628 k = 0.4453 0.4453-0.0000 ( 1596 PWs) bands (ev): -18.0653 -18.0653 -6.0420 -6.0420 -5.5904 -5.5904 -5.1121 -5.1121 -0.6127 -0.6127 0.3874 0.3874 0.4377 0.4377 4.5697 4.5697 6.8879 6.8879 7.7898 7.7898 9.9685 9.9685 10.0695 10.0695 10.1461 10.1461 11.4070 11.4070 11.6068 11.6068 13.2661 13.2661 23.0010 23.0010 23.3813 23.3813 24.2642 24.2642 24.9944 24.9944 k = 0.4375 0.4375-0.0000 ( 1592 PWs) bands (ev): -18.0672 -18.0672 -6.1026 -6.1026 -5.5783 -5.5783 -5.0472 -5.0472 -0.6159 -0.6159 0.3842 0.3842 0.4367 0.4367 4.5855 4.5855 6.8678 6.8678 7.8192 7.8192 9.9808 9.9808 10.0941 10.0941 10.1113 10.1113 11.3786 11.3786 11.6261 11.6261 13.2446 13.2446 22.9458 22.9458 23.4119 23.4119 24.1701 24.1701 24.9647 24.9647 k = 0.4297 0.4297-0.0000 ( 1592 PWs) bands (ev): -18.0694 -18.0694 -6.1621 -6.1621 -5.5645 -5.5645 -4.9832 -4.9832 -0.6194 -0.6194 0.3806 0.3806 0.4357 0.4357 4.6029 4.6029 6.8460 6.8460 7.8526 7.8526 9.9942 9.9942 10.0389 10.0389 10.1563 10.1563 11.3471 11.3471 11.6465 11.6465 13.2211 13.2211 22.8846 22.8846 23.4407 23.4407 24.0812 24.0812 24.9296 24.9296 k = 0.4219 0.4219-0.0000 ( 1592 PWs) bands (ev): -18.0719 -18.0719 -6.2204 -6.2204 -5.5492 -5.5492 -4.9201 -4.9201 -0.6232 -0.6232 0.3767 0.3767 0.4347 0.4347 4.6216 4.6216 6.8228 6.8228 7.8900 7.8900 9.9761 9.9761 10.0120 10.0120 10.2057 10.2057 11.3130 11.3130 11.6674 11.6674 13.1960 13.1960 22.8179 22.8179 23.4624 23.4624 24.0019 24.0019 24.8903 24.8903 k = 0.4141 0.4141-0.0000 ( 1594 PWs) bands (ev): -18.0746 -18.0746 -6.2774 -6.2774 -5.5323 -5.5323 -4.8582 -4.8582 -0.6273 -0.6273 0.3725 0.3725 0.4339 0.4339 4.6415 4.6415 6.7985 6.7985 7.9314 7.9314 9.9124 9.9124 10.0283 10.0283 10.2588 10.2588 11.2768 11.2768 11.6883 11.6883 13.1695 13.1695 22.7466 22.7466 23.4694 23.4694 23.9391 23.9391 24.8469 24.8469 k = 0.4062 0.4062-0.0000 ( 1594 PWs) bands (ev): -18.0775 -18.0775 -6.3329 -6.3329 -5.5138 -5.5138 -4.7978 -4.7978 -0.6316 -0.6316 0.3680 0.3680 0.4332 0.4332 4.6624 4.6624 6.7733 6.7733 7.9768 7.9768 9.8444 9.8444 10.0468 10.0468 10.3152 10.3152 11.2391 11.2391 11.7089 11.7089 13.1420 13.1420 22.6710 22.6710 23.4520 23.4520 23.9013 23.9013 24.7996 24.7996 k = 0.3984 0.3984-0.0000 ( 1594 PWs) bands (ev): -18.0807 -18.0807 -6.3870 -6.3870 -5.4937 -5.4937 -4.7388 -4.7388 -0.6361 -0.6361 0.3631 0.3631 0.4326 0.4326 4.6841 4.6841 6.7475 6.7475 8.0262 8.0262 9.7730 9.7730 10.0670 10.0670 10.3747 10.3747 11.2003 11.2003 11.7287 11.7287 13.1139 13.1139 22.5919 22.5919 23.4059 23.4059 23.8922 23.8922 24.7483 24.7483 k = 0.3906 0.3906-0.0000 ( 1594 PWs) bands (ev): -18.0841 -18.0841 -6.4395 -6.4395 -5.4721 -5.4721 -4.6815 -4.6815 -0.6409 -0.6409 0.3580 0.3580 0.4323 0.4323 4.7064 4.7064 6.7214 6.7214 8.0795 8.0795 9.6985 9.6985 10.0887 10.0887 10.4367 10.4367 11.1611 11.1611 11.7476 11.7476 13.0855 13.0855 22.5098 22.5098 23.3356 23.3356 23.9058 23.9058 24.6928 24.6928 k = 0.3828 0.3828-0.0000 ( 1594 PWs) bands (ev): -18.0877 -18.0877 -6.4905 -6.4905 -5.4490 -5.4490 -4.6260 -4.6260 -0.6458 -0.6458 0.3526 0.3526 0.4323 0.4323 4.7292 4.7292 6.6951 6.6951 8.1368 8.1368 9.6212 9.6212 10.1119 10.1119 10.5011 10.5011 11.1218 11.1218 11.7653 11.7653 13.0571 13.0571 22.4251 22.4251 23.2495 23.2495 23.9330 23.9330 24.6301 24.6301 k = 0.3750 0.3750-0.0000 ( 1600 PWs) bands (ev): -18.0916 -18.0916 -6.5399 -6.5399 -5.4244 -5.4244 -4.5725 -4.5725 -0.6509 -0.6509 0.3469 0.3469 0.4325 0.4325 4.7524 4.7524 6.6689 6.6689 8.1980 8.1980 9.5413 9.5413 10.1366 10.1366 10.5676 10.5676 11.0830 11.0830 11.7815 11.7815 13.0290 13.0290 22.3383 22.3383 23.1535 23.1535 23.9667 23.9667 24.5218 24.5218 k = 0.3672 0.3672-0.0000 ( 1600 PWs) bands (ev): -18.0956 -18.0956 -6.5875 -6.5875 -5.3983 -5.3983 -4.5210 -4.5210 -0.6562 -0.6562 0.3409 0.3409 0.4330 0.4330 4.7759 4.7759 6.6430 6.6430 8.2630 8.2630 9.4591 9.4591 10.1627 10.1627 10.6357 10.6357 11.0451 11.0451 11.7960 11.7960 13.0017 13.0017 22.2498 22.2498 23.0514 23.0514 24.0023 24.0023 24.3763 24.3763 k = 0.3594 0.3594-0.0000 ( 1604 PWs) bands (ev): -18.0999 -18.0999 -6.6335 -6.6335 -5.3708 -5.3708 -4.4716 -4.4716 -0.6617 -0.6617 0.3345 0.3345 0.4338 0.4338 4.7995 4.7995 6.6176 6.6176 8.3318 8.3318 9.3748 9.3748 10.1902 10.1902 10.7053 10.7053 11.0088 11.0088 11.8089 11.8089 12.9753 12.9753 22.1600 22.1600 22.9450 22.9450 24.0360 24.0360 24.2259 24.2259 k = 0.3516 0.3516-0.0000 ( 1598 PWs) bands (ev): -18.1044 -18.1044 -6.6777 -6.6777 -5.3419 -5.3419 -4.4245 -4.4245 -0.6673 -0.6673 0.3277 0.3277 0.4348 0.4348 4.8232 4.8232 6.5927 6.5927 8.4042 8.4042 9.2886 9.2886 10.2191 10.2191 10.7760 10.7760 10.9743 10.9743 11.8198 11.8198 12.9502 12.9502 22.0691 22.0691 22.8356 22.8356 24.0476 24.0476 24.0921 24.0921 k = 0.3438 0.3437-0.0000 ( 1598 PWs) bands (ev): -18.1090 -18.1090 -6.7202 -6.7202 -5.3115 -5.3115 -4.3796 -4.3796 -0.6732 -0.6732 0.3205 0.3205 0.4361 0.4361 4.8471 4.8471 6.5686 6.5686 8.4802 8.4802 9.2008 9.2008 10.2493 10.2493 10.8474 10.8474 10.9425 10.9425 11.8288 11.8288 12.9266 12.9266 21.9774 21.9774 22.7238 22.7238 23.9097 23.9097 24.1016 24.1016 k = 0.3359 0.3359-0.0000 ( 1582 PWs) bands (ev): -18.1138 -18.1138 -6.7610 -6.7610 -5.2798 -5.2798 -4.3370 -4.3370 -0.6793 -0.6793 0.3128 0.3128 0.4375 0.4375 4.8711 4.8711 6.5454 6.5454 8.5596 8.5596 9.1114 9.1114 10.2807 10.2807 10.9065 10.9065 10.9264 10.9264 11.8358 11.8358 12.9046 12.9046 21.8852 21.8852 22.6103 22.6103 23.7535 23.7535 24.1230 24.1230 k = 0.3281 0.3281-0.0000 ( 1586 PWs) bands (ev): -18.1188 -18.1188 -6.7999 -6.7999 -5.2468 -5.2468 -4.2968 -4.2968 -0.6857 -0.6857 0.3047 0.3047 0.4389 0.4389 4.8952 4.8952 6.5231 6.5231 8.6422 8.6422 9.0208 9.0208 10.3134 10.3134 10.8849 10.8849 10.9945 10.9945 11.8408 11.8408 12.8845 12.8845 21.7926 21.7926 22.4954 22.4954 23.5957 23.5957 24.1368 24.1368 k = 0.3203 0.3203-0.0000 ( 1586 PWs) bands (ev): -18.1240 -18.1240 -6.8371 -6.8371 -5.2125 -5.2125 -4.2589 -4.2589 -0.6925 -0.6925 0.2961 0.2961 0.4403 0.4403 4.9196 4.9196 6.5019 6.5019 8.7278 8.7278 8.9291 8.9291 10.3473 10.3473 10.8622 10.8622 11.0673 11.0673 11.8438 11.8438 12.8663 12.8663 21.6996 21.6996 22.3794 22.3794 23.4375 23.4375 24.0591 24.0591 k = 0.3125 0.3125-0.0000 ( 1584 PWs) bands (ev): -18.1293 -18.1293 -6.8726 -6.8726 -5.1769 -5.1769 -4.2232 -4.2232 -0.6996 -0.6996 0.2870 0.2870 0.4415 0.4415 4.9443 4.9443 6.4818 6.4818 8.8151 8.8151 8.8378 8.8378 10.3823 10.3823 10.8432 10.8432 11.1405 11.1405 11.8448 11.8448 12.8501 12.8501 21.6066 21.6066 22.2627 22.2627 23.2793 23.2793 23.9749 23.9749 k = 0.3047 0.3047-0.0000 ( 1584 PWs) bands (ev): -18.1348 -18.1348 -6.9062 -6.9062 -5.1401 -5.1401 -4.1899 -4.1899 -0.7071 -0.7071 0.2773 0.2773 0.4423 0.4423 4.9695 4.9695 6.4629 6.4629 8.7429 8.7429 8.9080 8.9080 10.4183 10.4183 10.8282 10.8282 11.2135 11.2135 11.8441 11.8441 12.8359 12.8359 21.5134 21.5134 22.1456 22.1456 23.1215 23.1215 23.8886 23.8886 k = 0.2969 0.2969-0.0000 ( 1586 PWs) bands (ev): -18.1404 -18.1404 -6.9382 -6.9382 -5.1022 -5.1022 -4.1587 -4.1587 -0.7150 -0.7150 0.2671 0.2671 0.4426 0.4426 4.9953 4.9953 6.4452 6.4452 8.6492 8.6492 9.0016 9.0016 10.4554 10.4554 10.8177 10.8177 11.2863 11.2863 11.8417 11.8417 12.8238 12.8238 21.4200 21.4200 22.0284 22.0284 22.9643 22.9643 23.8003 23.8003 k = 0.2891 0.2891-0.0000 ( 1586 PWs) bands (ev): -18.1461 -18.1461 -6.9684 -6.9684 -5.0631 -5.0631 -4.1296 -4.1296 -0.7235 -0.7235 0.2563 0.2563 0.4422 0.4422 5.0219 5.0219 6.4288 6.4288 8.5552 8.5552 9.0973 9.0973 10.4935 10.4935 10.8118 10.8118 11.3585 11.3585 11.8378 11.8378 12.8135 12.8135 21.3266 21.3266 21.9115 21.9115 22.8080 22.8080 23.7104 23.7104 k = 0.2812 0.2812-0.0000 ( 1586 PWs) bands (ev): -18.1519 -18.1519 -6.9969 -6.9969 -5.0229 -5.0229 -4.1026 -4.1026 -0.7324 -0.7324 0.2450 0.2450 0.4408 0.4408 5.0494 5.0494 6.4136 6.4136 8.4611 8.4611 9.1949 9.1949 10.5324 10.5324 10.8109 10.8109 11.4301 11.4301 11.8327 11.8327 12.8050 12.8050 21.2329 21.2329 21.7952 21.7952 22.6528 22.6528 23.6189 23.6189 k = 0.2734 0.2734-0.0000 ( 1578 PWs) bands (ev): -18.1578 -18.1578 -7.0237 -7.0237 -4.9816 -4.9816 -4.0774 -4.0774 -0.7419 -0.7419 0.2331 0.2331 0.4383 0.4383 5.0780 5.0780 6.3997 6.3997 8.3672 8.3672 9.2940 9.2940 10.5722 10.5722 10.8152 10.8152 11.5009 11.5009 11.8264 11.8264 12.7982 12.7982 21.1389 21.1389 21.6799 21.6799 22.4990 22.4990 23.5262 23.5262 k = 0.2656 0.2656-0.0000 ( 1578 PWs) bands (ev): -18.1638 -18.1638 -7.0489 -7.0489 -4.9395 -4.9395 -4.0541 -4.0541 -0.7520 -0.7520 0.2205 0.2205 0.4346 0.4346 5.1080 5.1080 6.3871 6.3871 8.2736 8.2736 9.3943 9.3943 10.6128 10.6128 10.8249 10.8249 11.5705 11.5705 11.8194 11.8194 12.7930 12.7930 21.0444 21.0444 21.5659 21.5659 22.3468 22.3468 23.4323 23.4323 k = 0.2578 0.2578-0.0000 ( 1580 PWs) bands (ev): -18.1698 -18.1698 -7.0724 -7.0724 -4.8964 -4.8964 -4.0324 -4.0324 -0.7627 -0.7627 0.2074 0.2074 0.4293 0.4293 5.1394 5.1394 6.3758 6.3758 8.1805 8.1805 9.4953 9.4953 10.6540 10.6540 10.8403 10.8403 11.6389 11.6389 11.8118 11.8118 12.7891 12.7891 20.9494 20.9494 21.4538 21.4538 22.1963 22.1963 23.3375 23.3375 k = 0.2500 0.2500-0.0000 ( 1582 PWs) bands (ev): -18.1759 -18.1759 -7.0945 -7.0945 -4.8524 -4.8524 -4.0123 -4.0123 -0.7741 -0.7741 0.1937 0.1937 0.4223 0.4223 5.1723 5.1723 6.3658 6.3658 8.0881 8.0881 9.5966 9.5966 10.6959 10.6959 10.8614 10.8614 11.7055 11.7055 11.8043 11.8043 12.7865 12.7865 20.8535 20.8535 21.3438 21.3438 22.0478 22.0478 23.2421 23.2421 k = 0.2422 0.2422-0.0000 ( 1578 PWs) bands (ev): -18.1820 -18.1820 -7.1149 -7.1149 -4.8077 -4.8077 -3.9936 -3.9936 -0.7861 -0.7861 0.1794 0.1794 0.4136 0.4136 5.2070 5.2070 6.3570 6.3570 7.9966 7.9966 9.6978 9.6978 10.7382 10.7382 10.8887 10.8887 11.7661 11.7661 11.8012 11.8012 12.7849 12.7849 20.7566 20.7566 21.2364 21.2364 21.9015 21.9015 23.1462 23.1462 k = 0.2344 0.2344-0.0000 ( 1578 PWs) bands (ev): -18.1881 -18.1881 -7.1339 -7.1339 -4.7622 -4.7622 -3.9761 -3.9761 -0.7988 -0.7988 0.1646 0.1646 0.4029 0.4029 5.2435 5.2435 6.3494 6.3494 7.9063 7.9063 9.7985 9.7985 10.7810 10.7810 10.9221 10.9221 11.7806 11.7806 11.8425 11.8425 12.7843 12.7843 20.6586 20.6586 21.1320 21.1320 21.7575 21.7575 23.0500 23.0500 k = 0.2266 0.2266-0.0000 ( 1570 PWs) bands (ev): -18.1943 -18.1943 -7.1515 -7.1515 -4.7161 -4.7161 -3.9598 -3.9598 -0.8121 -0.8121 0.1492 0.1492 0.3903 0.3903 5.2819 5.2819 6.3430 6.3430 7.8173 7.8173 9.8981 9.8981 10.8242 10.8242 10.9618 10.9618 11.7738 11.7738 11.9038 11.9038 12.7846 12.7846 20.5595 20.5595 21.0308 21.0308 21.6160 21.6160 22.9539 22.9539 k = 0.2188 0.2187-0.0000 ( 1572 PWs) bands (ev): -18.2004 -18.2004 -7.1677 -7.1677 -4.6695 -4.6695 -3.9444 -3.9444 -0.8261 -0.8261 0.1332 0.1332 0.3756 0.3756 5.3221 5.3221 6.3377 6.3377 7.7297 7.7297 9.9963 9.9963 10.8676 10.8676 11.0080 11.0080 11.7656 11.7656 11.9648 11.9648 12.7855 12.7855 20.4591 20.4591 20.9330 20.9330 21.4773 21.4773 22.8579 22.8579 k = 0.2109 0.2109-0.0000 ( 1572 PWs) bands (ev): -18.2065 -18.2065 -7.1825 -7.1825 -4.6224 -4.6224 -3.9299 -3.9299 -0.8408 -0.8408 0.1168 0.1168 0.3588 0.3588 5.3642 5.3642 6.3334 6.3334 7.6438 7.6438 10.0927 10.0927 10.9111 10.9111 11.0605 11.0605 11.7575 11.7575 12.0243 12.0243 12.7869 12.7869 20.3577 20.3577 20.8386 20.8386 21.3413 21.3413 22.7624 22.7624 k = 0.2031 0.2031-0.0000 ( 1576 PWs) bands (ev): -18.2125 -18.2125 -7.1961 -7.1961 -4.5749 -4.5749 -3.9162 -3.9162 -0.8562 -0.8562 0.0999 0.0999 0.3400 0.3400 5.4080 5.4080 6.3302 6.3302 7.5597 7.5597 10.1868 10.1868 10.9547 10.9547 11.1194 11.1194 11.7495 11.7495 12.0822 12.0822 12.7889 12.7889 20.2555 20.2555 20.7477 20.7477 21.2085 21.2085 22.6676 22.6676 k = 0.1953 0.1953-0.0000 ( 1576 PWs) bands (ev): -18.2185 -18.2185 -7.2085 -7.2085 -4.5272 -4.5272 -3.9031 -3.9031 -0.8722 -0.8722 0.0826 0.0826 0.3192 0.3192 5.4535 5.4535 6.3279 6.3279 7.4776 7.4776 10.2785 10.2785 10.9982 10.9982 11.1843 11.1843 11.7420 11.7420 12.1383 12.1383 12.7912 12.7912 20.1526 20.1526 20.6600 20.6600 21.0788 21.0788 22.5736 22.5736 k = 0.1875 0.1875-0.0000 ( 1572 PWs) bands (ev): -18.2244 -18.2244 -7.2197 -7.2197 -4.4793 -4.4793 -3.8906 -3.8906 -0.8888 -0.8888 0.0649 0.0649 0.2965 0.2965 5.5006 5.5006 6.3266 6.3266 7.3976 7.3976 10.3677 10.3677 11.0415 11.0415 11.2551 11.2551 11.7349 11.7349 12.1924 12.1924 12.7939 12.7939 20.0497 20.0497 20.5755 20.5755 20.9525 20.9525 22.4809 22.4809 k = 0.1797 0.1797-0.0000 ( 1572 PWs) bands (ev): -18.2303 -18.2303 -7.2299 -7.2299 -4.4313 -4.4313 -3.8785 -3.8785 -0.9060 -0.9060 0.0469 0.0469 0.2720 0.2720 5.5489 5.5489 6.3260 6.3260 7.3199 7.3199 10.4543 10.4543 11.0845 11.0845 11.3310 11.3310 11.7284 11.7284 12.2446 12.2446 12.7969 12.7969 19.9468 19.9468 20.4939 20.4939 20.8297 20.8297 22.3894 22.3894 k = 0.1719 0.1719-0.0000 ( 1578 PWs) bands (ev): -18.2360 -18.2360 -7.2390 -7.2390 -4.3835 -4.3835 -3.8667 -3.8667 -0.9238 -0.9238 0.0287 0.0287 0.2460 0.2460 5.5984 5.5984 6.3262 6.3262 7.2447 7.2447 10.5383 10.5383 11.1271 11.1271 11.4115 11.4115 11.7224 11.7224 12.2946 12.2946 12.8000 12.8000 19.8446 19.8446 20.4150 20.4150 20.7106 20.7106 22.2996 22.2996 k = 0.1641 0.1641-0.0000 ( 1578 PWs) bands (ev): -18.2416 -18.2416 -7.2472 -7.2472 -4.3358 -4.3358 -3.8552 -3.8552 -0.9421 -0.9421 0.0103 0.0103 0.2186 0.2186 5.6487 5.6487 6.3271 6.3271 7.1720 7.1720 10.6200 10.6200 11.1692 11.1692 11.4959 11.4959 11.7171 11.7171 12.3426 12.3426 12.8033 12.8033 19.7434 19.7434 20.3385 20.3385 20.5954 20.5954 22.2116 22.2116 k = 0.1562 0.1562-0.0000 ( 1578 PWs) bands (ev): -18.2470 -18.2470 -7.2545 -7.2545 -4.2885 -4.2885 -3.8440 -3.8440 -0.9608 -0.9608 -0.0081 -0.0081 0.1900 0.1900 5.6996 5.6996 6.3287 6.3287 7.1021 7.1021 10.6994 10.6994 11.2106 11.2106 11.5831 11.5831 11.7125 11.7125 12.3885 12.3885 12.8068 12.8068 19.6435 19.6435 20.2642 20.2642 20.4842 20.4842 22.1257 22.1257 k = 0.1484 0.1484-0.0000 ( 1580 PWs) bands (ev): -18.2523 -18.2523 -7.2610 -7.2610 -4.2417 -4.2417 -3.8329 -3.8329 -0.9800 -0.9800 -0.0265 -0.0265 0.1605 0.1605 5.7508 5.7508 6.3308 6.3308 7.0350 7.0350 10.7769 10.7769 11.2511 11.2511 11.6717 11.6717 11.7094 11.7094 12.4322 12.4322 12.8103 12.8103 19.5455 19.5455 20.1919 20.1919 20.3771 20.3771 22.0421 22.0421 k = 0.1406 0.1406-0.0000 ( 1580 PWs) bands (ev): -18.2574 -18.2574 -7.2667 -7.2667 -4.1955 -4.1955 -3.8220 -3.8220 -0.9996 -0.9996 -0.0448 -0.0448 0.1303 0.1303 5.8018 5.8018 6.3333 6.3333 6.9708 6.9708 10.8525 10.8525 11.2908 11.2908 11.7033 11.7033 11.7650 11.7650 12.4736 12.4736 12.8139 12.8139 19.4495 19.4495 20.1215 20.1215 20.2744 20.2744 21.9610 21.9610 k = 0.1328 0.1328-0.0000 ( 1586 PWs) bands (ev): -18.2623 -18.2623 -7.2716 -7.2716 -4.1501 -4.1501 -3.8113 -3.8113 -1.0194 -1.0194 -0.0629 -0.0629 0.0996 0.0996 5.8525 5.8525 6.3363 6.3363 6.9098 6.9098 10.9263 10.9263 11.3293 11.3293 11.7008 11.7008 11.8559 11.8559 12.5129 12.5129 12.8176 12.8176 19.3561 19.3561 20.0528 20.0528 20.1762 20.1762 21.8827 21.8827 k = 0.1250 0.1250-0.0000 ( 1582 PWs) bands (ev): -18.2671 -18.2671 -7.2760 -7.2760 -4.1057 -4.1057 -3.8007 -3.8007 -1.0394 -1.0394 -0.0806 -0.0806 0.0688 0.0688 5.9023 5.9023 6.3396 6.3396 6.8519 6.8519 10.9983 10.9983 11.3667 11.3667 11.6984 11.6984 11.9468 11.9468 12.5498 12.5498 12.8214 12.8214 19.2654 19.2654 19.9858 19.9858 20.0826 20.0826 21.8073 21.8073 k = 0.1172 0.1172-0.0000 ( 1586 PWs) bands (ev): -18.2716 -18.2716 -7.2797 -7.2797 -4.0625 -4.0625 -3.7902 -3.7902 -1.0594 -1.0594 -0.0979 -0.0979 0.0381 0.0381 5.9510 5.9510 6.3433 6.3433 6.7973 6.7973 11.0685 11.0685 11.4026 11.4026 11.6964 11.6964 12.0367 12.0367 12.5845 12.5845 12.8252 12.8252 19.1779 19.1779 19.9205 19.9205 19.9938 19.9938 21.7351 21.7351 k = 0.1094 0.1094-0.0000 ( 1582 PWs) bands (ev): -18.2759 -18.2759 -7.2829 -7.2829 -4.0207 -4.0207 -3.7800 -3.7800 -1.0794 -1.0794 -0.1147 -0.1147 0.0078 0.0078 5.9981 5.9981 6.3471 6.3471 6.7461 6.7461 11.1367 11.1367 11.4371 11.4371 11.6948 11.6948 12.1247 12.1247 12.6169 12.6169 12.8290 12.8290 19.0939 19.0939 19.8569 19.8569 19.9100 19.9100 21.6662 21.6662 k = 0.1016 0.1016-0.0000 ( 1575 PWs) bands (ev): -18.2799 -18.2799 -7.2857 -7.2857 -3.9804 -3.9804 -3.7699 -3.7699 -1.0991 -1.0991 -0.1308 -0.1308 -0.0219 -0.0219 6.0433 6.0433 6.3512 6.3512 6.6985 6.6985 11.2027 11.2027 11.4699 11.4699 11.6937 11.6937 12.2100 12.2100 12.6471 12.6471 12.8330 12.8330 19.0136 19.0136 19.7952 19.7952 19.8312 19.8312 21.6010 21.6010 k = 0.0938 0.0937-0.0000 ( 1583 PWs) bands (ev): -18.2838 -18.2838 -7.2880 -7.2880 -3.9419 -3.9419 -3.7602 -3.7602 -1.1185 -1.1185 -0.1461 -0.1461 -0.0507 -0.0507 6.0860 6.0860 6.3555 6.3555 6.6544 6.6544 11.2663 11.2663 11.5009 11.5009 11.6928 11.6928 12.2918 12.2918 12.6749 12.6749 12.8370 12.8370 18.9374 18.9374 19.7354 19.7354 19.7577 19.7577 21.5395 21.5395 k = 0.0859 0.0859-0.0000 ( 1581 PWs) bands (ev): -18.2873 -18.2873 -7.2899 -7.2899 -3.9053 -3.9053 -3.7508 -3.7508 -1.1374 -1.1374 -0.1606 -0.1606 -0.0783 -0.0783 6.1258 6.1258 6.3601 6.3601 6.6142 6.6142 11.3270 11.3270 11.5300 11.5300 11.6923 11.6923 12.3696 12.3696 12.7005 12.7005 12.8412 12.8412 18.8657 18.8657 19.6778 19.6778 19.6896 19.6896 21.4820 21.4820 k = 0.0781 0.0781-0.0000 ( 1571 PWs) bands (ev): -18.2906 -18.2906 -7.2916 -7.2916 -3.8710 -3.8710 -3.7418 -3.7418 -1.1555 -1.1555 -0.1742 -0.1742 -0.1044 -0.1044 6.1623 6.1623 6.3649 6.3649 6.5778 6.5778 11.3846 11.3846 11.5572 11.5572 11.6921 11.6921 12.4425 12.4425 12.7240 12.7240 12.8455 12.8455 18.7987 18.7987 19.6224 19.6224 19.6274 19.6274 21.4287 21.4287 k = 0.0703 0.0703-0.0000 ( 1575 PWs) bands (ev): -18.2936 -18.2936 -7.2929 -7.2929 -3.8391 -3.8391 -3.7334 -3.7334 -1.1728 -1.1728 -0.1867 -0.1867 -0.1289 -0.1289 6.1947 6.1947 6.3702 6.3702 6.5454 6.5454 11.4386 11.4386 11.5821 11.5821 11.6920 11.6920 12.5097 12.5097 12.7455 12.7455 12.8500 12.8500 18.7367 18.7367 19.5682 19.5682 19.5725 19.5725 21.3798 21.3798 k = 0.0625 0.0625-0.0000 ( 1575 PWs) bands (ev): -18.2963 -18.2963 -7.2940 -7.2940 -3.8098 -3.8098 -3.7255 -3.7255 -1.1889 -1.1889 -0.1981 -0.1981 -0.1515 -0.1515 6.2226 6.2226 6.3763 6.3763 6.5171 6.5171 11.4885 11.4885 11.6047 11.6047 11.6922 11.6922 12.5704 12.5704 12.7654 12.7654 12.8547 12.8547 18.6801 18.6801 19.5173 19.5173 19.5236 19.5236 21.3354 21.3354 k = 0.0547 0.0547-0.0000 ( 1569 PWs) bands (ev): -18.2987 -18.2987 -7.2948 -7.2948 -3.7834 -3.7834 -3.7183 -3.7183 -1.2037 -1.2037 -0.2083 -0.2083 -0.1720 -0.1720 6.2452 6.2452 6.3833 6.3833 6.4932 6.4932 11.5339 11.5339 11.6249 11.6249 11.6925 11.6925 12.6235 12.6235 12.7841 12.7841 12.8595 12.8595 18.6292 18.6292 19.4718 19.4718 19.4791 19.4791 21.2958 21.2958 k = 0.0469 0.0469-0.0000 ( 1569 PWs) bands (ev): -18.3007 -18.3007 -7.2955 -7.2955 -3.7600 -3.7600 -3.7118 -3.7118 -1.2171 -1.2171 -0.2173 -0.2173 -0.1902 -0.1902 6.2622 6.2622 6.3913 6.3913 6.4735 6.4735 11.5743 11.5743 11.6426 11.6426 11.6930 11.6930 12.6679 12.6679 12.8023 12.8023 12.8643 12.8643 18.5844 18.5844 19.4320 19.4320 19.4391 19.4391 21.2611 21.2611 k = 0.0391 0.0391-0.0000 ( 1565 PWs) bands (ev): -18.3025 -18.3025 -7.2960 -7.2960 -3.7398 -3.7398 -3.7061 -3.7061 -1.2287 -1.2287 -0.2250 -0.2250 -0.2059 -0.2059 6.2738 6.2738 6.4001 6.4001 6.4580 6.4580 11.6092 11.6092 11.6576 11.6576 11.6937 11.6937 12.7029 12.7029 12.8207 12.8207 12.8689 12.8689 18.5458 18.5458 19.3983 19.3983 19.4043 19.4043 21.2315 21.2315 k = 0.0312 0.0312-0.0000 ( 1565 PWs) bands (ev): -18.3040 -18.3040 -7.2964 -7.2964 -3.7231 -3.7231 -3.7014 -3.7014 -1.2385 -1.2385 -0.2313 -0.2313 -0.2190 -0.2190 6.2808 6.2808 6.4090 6.4090 6.4464 6.4464 11.6382 11.6382 11.6698 11.6698 11.6947 11.6947 12.7283 12.7283 12.8391 12.8391 12.8732 12.8732 18.5139 18.5139 19.3705 19.3705 19.3749 19.3749 21.2071 21.2071 k = 0.0234 0.0234-0.0000 ( 1565 PWs) bands (ev): -18.3051 -18.3051 -7.2967 -7.2967 -3.7099 -3.7099 -3.6977 -3.6977 -1.2462 -1.2462 -0.2363 -0.2363 -0.2293 -0.2293 6.2843 6.2843 6.4170 6.4170 6.4382 6.4382 11.6607 11.6607 11.6789 11.6789 11.6965 11.6965 12.7453 12.7453 12.8562 12.8562 12.8768 12.8768 18.4887 18.4887 19.3489 19.3489 19.3516 19.3516 21.1881 21.1881 k = 0.0156 0.0156-0.0000 ( 1569 PWs) bands (ev): -18.3060 -18.3060 -7.2969 -7.2969 -3.7004 -3.7004 -3.6950 -3.6950 -1.2519 -1.2519 -0.2399 -0.2399 -0.2368 -0.2368 6.2858 6.2858 6.4234 6.4234 6.4328 6.4328 11.6763 11.6763 11.6844 11.6844 11.6994 11.6994 12.7559 12.7559 12.8699 12.8699 12.8796 12.8796 18.4706 18.4706 19.3334 19.3334 19.3347 19.3347 21.1744 21.1744 k = 0.0078 0.0078-0.0000 ( 1575 PWs) bands (ev): -18.3065 -18.3065 -7.2971 -7.2971 -3.6947 -3.6947 -3.6933 -3.6933 -1.2553 -1.2553 -0.2421 -0.2421 -0.2413 -0.2413 6.2863 6.2863 6.4275 6.4275 6.4298 6.4298 11.6850 11.6850 11.6869 11.6869 11.7028 11.7028 12.7616 12.7616 12.8788 12.8788 12.8813 12.8813 18.4597 18.4597 19.3240 19.3240 19.3244 19.3244 21.1662 21.1665 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -18.3066 -18.3066 -7.2971 -7.2971 -3.6928 -3.6928 -3.6928 -3.6928 -1.2564 -1.2564 -0.2428 -0.2428 -0.2428 -0.2428 6.2864 6.2864 6.4289 6.4289 6.4289 6.4289 11.6876 11.6876 11.6876 11.6876 11.7043 11.7043 12.7634 12.7634 12.8819 12.8819 12.8819 12.8819 18.4560 18.4560 19.3209 19.3209 19.3209 19.3209 21.1634 21.1634 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -18.3066 -18.3066 -7.2971 -7.2971 -3.6928 -3.6928 -3.6928 -3.6928 -1.2564 -1.2564 -0.2428 -0.2428 -0.2428 -0.2428 6.2864 6.2864 6.4289 6.4289 6.4289 6.4289 11.6876 11.6876 11.6876 11.6876 11.7043 11.7043 12.7634 12.7634 12.8819 12.8819 12.8819 12.8819 18.4560 18.4560 19.3209 19.3209 19.3209 19.3209 21.1634 21.1634 k = 0.0064 0.0064 0.0064 ( 1575 PWs) bands (ev): -18.3065 -18.3065 -7.2971 -7.2971 -3.6941 -3.6941 -3.6939 -3.6939 -1.2553 -1.2553 -0.2418 -0.2418 -0.2415 -0.2415 6.2863 6.2863 6.4273 6.4273 6.4300 6.4300 11.6849 11.6849 11.6870 11.6870 11.7028 11.7028 12.7616 12.7616 12.8786 12.8786 12.8814 12.8814 18.4597 18.4597 19.3242 19.3242 19.3243 19.3243 21.1667 21.1667 k = 0.0128 0.0128 0.0128 ( 1569 PWs) bands (ev): -18.3060 -18.3060 -7.2969 -7.2969 -3.6980 -3.6980 -3.6975 -3.6975 -1.2518 -1.2518 -0.2391 -0.2391 -0.2375 -0.2375 6.2857 6.2857 6.4229 6.4229 6.4334 6.4334 11.6766 11.6766 11.6829 11.6829 11.7005 11.7005 12.7557 12.7557 12.8694 12.8694 12.8800 12.8800 18.4708 18.4708 19.3340 19.3340 19.3342 19.3342 21.1766 21.1766 k = 0.0192 0.0192 0.0192 ( 1569 PWs) bands (ev): -18.3051 -18.3051 -7.2967 -7.2967 -3.7045 -3.7045 -3.7033 -3.7033 -1.2461 -1.2461 -0.2345 -0.2345 -0.2310 -0.2310 6.2836 6.2836 6.4168 6.4168 6.4391 6.4391 11.6629 11.6629 11.6717 11.6717 11.7011 11.7011 12.7445 12.7445 12.8555 12.8555 12.8777 12.8777 18.4890 18.4890 19.3502 19.3502 19.3507 19.3507 21.1930 21.1930 k = 0.0256 0.0256 0.0256 ( 1569 PWs) bands (ev): -18.3040 -18.3040 -7.2964 -7.2964 -3.7136 -3.7136 -3.7114 -3.7114 -1.2382 -1.2382 -0.2282 -0.2282 -0.2219 -0.2219 6.2781 6.2781 6.4109 6.4109 6.4471 6.4471 11.6439 11.6439 11.6536 11.6536 11.7045 11.7045 12.7259 12.7259 12.8393 12.8393 12.8746 12.8746 18.5144 18.5144 19.3726 19.3726 19.3735 19.3735 21.2160 21.2160 k = 0.0321 0.0321 0.0321 ( 1569 PWs) bands (ev): -18.3025 -18.3025 -7.2960 -7.2960 -3.7251 -3.7251 -3.7217 -3.7217 -1.2282 -1.2282 -0.2202 -0.2202 -0.2102 -0.2102 6.2669 6.2669 6.4077 6.4077 6.4573 6.4573 11.6199 11.6199 11.6299 11.6299 11.7097 11.7097 12.6973 12.6973 12.8235 12.8235 12.8705 12.8705 18.5465 18.5465 19.4010 19.4010 19.4023 19.4023 21.2453 21.2454 k = 0.0385 0.0385 0.0385 ( 1575 PWs) bands (ev): -18.3007 -18.3007 -7.2954 -7.2954 -3.7389 -3.7389 -3.7342 -3.7342 -1.2162 -1.2162 -0.2107 -0.2107 -0.1962 -0.1962 6.2478 6.2478 6.4094 6.4094 6.4698 6.4698 11.5910 11.5910 11.6011 11.6011 11.7164 11.7164 12.6576 12.6576 12.8097 12.8097 12.8656 12.8656 18.5852 18.5852 19.4349 19.4349 19.4368 19.4368 21.2811 21.2811 k = 0.0449 0.0449 0.0449 ( 1569 PWs) bands (ev): -18.2986 -18.2986 -7.2946 -7.2946 -3.7550 -3.7550 -3.7487 -3.7487 -1.2024 -1.2024 -0.1998 -0.1998 -0.1798 -0.1798 6.2206 6.2206 6.4167 6.4167 6.4846 6.4846 11.5576 11.5576 11.5677 11.5677 11.7244 11.7244 12.6071 12.6071 12.7980 12.7980 12.8600 12.8600 18.6301 18.6301 19.4741 19.4741 19.4767 19.4767 21.3233 21.3233 k = 0.0513 0.0513 0.0513 ( 1581 PWs) bands (ev): -18.2961 -18.2961 -7.2936 -7.2936 -3.7732 -3.7732 -3.7652 -3.7652 -1.1869 -1.1869 -0.1875 -0.1875 -0.1613 -0.1613 6.1859 6.1859 6.4290 6.4290 6.5017 6.5017 11.5200 11.5200 11.5299 11.5299 11.7336 11.7336 12.5470 12.5470 12.7875 12.7875 12.8536 12.8536 18.6808 18.6808 19.5182 19.5182 19.5215 19.5215 21.3716 21.3716 k = 0.0577 0.0577 0.0577 ( 1578 PWs) bands (ev): -18.2934 -18.2934 -7.2923 -7.2923 -3.7933 -3.7933 -3.7835 -3.7835 -1.1699 -1.1699 -0.1742 -0.1742 -0.1405 -0.1405 6.1446 6.1446 6.4457 6.4457 6.5212 6.5212 11.4786 11.4786 11.4882 11.4882 11.7442 11.7442 12.4784 12.4784 12.7776 12.7776 12.8465 12.8465 18.7370 18.7370 19.5666 19.5666 19.5708 19.5708 21.4261 21.4261 k = 0.0641 0.0641 0.0641 ( 1578 PWs) bands (ev): -18.2903 -18.2903 -7.2906 -7.2906 -3.8152 -3.8152 -3.8035 -3.8035 -1.1516 -1.1516 -0.1598 -0.1598 -0.1178 -0.1178 6.0977 6.0977 6.4660 6.4660 6.5429 6.5429 11.4337 11.4337 11.4429 11.4429 11.7559 11.7559 12.4021 12.4021 12.7680 12.7680 12.8387 12.8387 18.7983 18.7983 19.6190 19.6190 19.6242 19.6242 21.4866 21.4866 k = 0.0705 0.0705 0.0705 ( 1572 PWs) bands (ev): -18.2870 -18.2870 -7.2886 -7.2886 -3.8387 -3.8387 -3.8250 -3.8250 -1.1322 -1.1322 -0.1447 -0.1447 -0.0932 -0.0932 6.0459 6.0459 6.4897 6.4897 6.5670 6.5670 11.3858 11.3858 11.3945 11.3945 11.7689 11.7689 12.3191 12.3191 12.7583 12.7583 12.8303 12.8303 18.8642 18.8642 19.6750 19.6750 19.6813 19.6813 21.5530 21.5530 k = 0.0769 0.0769 0.0769 ( 1578 PWs) bands (ev): -18.2834 -18.2834 -7.2862 -7.2862 -3.8637 -3.8637 -3.8481 -3.8481 -1.1119 -1.1119 -0.1290 -0.1290 -0.0670 -0.0670 5.9897 5.9897 6.5164 6.5164 6.5935 6.5935 11.3352 11.3352 11.3432 11.3432 11.7831 11.7831 12.2298 12.2298 12.7485 12.7485 12.8213 12.8213 18.9342 18.9342 19.7341 19.7341 19.7415 19.7415 21.6249 21.6249 k = 0.0833 0.0833 0.0833 ( 1572 PWs) bands (ev): -18.2795 -18.2795 -7.2832 -7.2832 -3.8901 -3.8901 -3.8724 -3.8724 -1.0910 -1.0910 -0.1129 -0.1129 -0.0391 -0.0391 5.9296 5.9296 6.5459 6.5459 6.6223 6.6223 11.2824 11.2824 11.2897 11.2897 11.7984 11.7984 12.1348 12.1348 12.7386 12.7386 12.8119 12.8119 19.0081 19.0081 19.7960 19.7960 19.8047 19.8047 21.7022 21.7022 k = 0.0897 0.0897 0.0897 ( 1578 PWs) bands (ev): -18.2753 -18.2753 -7.2797 -7.2797 -3.9176 -3.9176 -3.8980 -3.8980 -1.0695 -1.0695 -0.0966 -0.0966 -0.0099 -0.0099 5.8660 5.8660 6.5782 6.5782 6.6535 6.6535 11.2278 11.2278 11.2341 11.2341 11.8149 11.8149 12.0348 12.0348 12.7283 12.7283 12.8019 12.8019 19.0854 19.0854 19.8604 19.8604 19.8703 19.8703 21.7844 21.7844 k = 0.0962 0.0962 0.0962 ( 1578 PWs) bands (ev): -18.2709 -18.2709 -7.2755 -7.2755 -3.9462 -3.9462 -3.9246 -3.9246 -1.0479 -1.0479 -0.0802 -0.0802 0.0205 0.0205 5.7993 5.7993 6.6132 6.6132 6.6870 6.6870 11.1717 11.1717 11.1770 11.1770 11.8325 11.8325 11.9303 11.9303 12.7178 12.7178 12.7915 12.7915 19.1657 19.1657 19.9269 19.9269 19.9382 19.9382 21.8712 21.8712 k = 0.1026 0.1026 0.1026 ( 1578 PWs) bands (ev): -18.2663 -18.2663 -7.2707 -7.2707 -3.9756 -3.9756 -3.9522 -3.9522 -1.0262 -1.0262 -0.0641 -0.0641 0.0519 0.0519 5.7299 5.7299 6.6509 6.6509 6.7230 6.7230 11.1145 11.1145 11.1186 11.1186 11.8216 11.8216 11.8513 11.8513 12.7071 12.7071 12.7807 12.7807 19.2488 19.2488 19.9954 19.9954 20.0080 20.0080 21.9619 21.9619 k = 0.1090 0.1090 0.1090 ( 1575 PWs) bands (ev): -18.2614 -18.2614 -7.2651 -7.2651 -4.0058 -4.0058 -3.9805 -3.9805 -1.0048 -1.0048 -0.0483 -0.0483 0.0842 0.0842 5.6581 5.6581 6.6911 6.6911 6.7613 6.7613 11.0567 11.0567 11.0595 11.0595 11.7095 11.7095 11.8711 11.8711 12.6963 12.6963 12.7697 12.7697 19.3342 19.3342 20.0657 20.0657 20.0796 20.0796 22.0560 22.0560 k = 0.1154 0.1154 0.1154 ( 1572 PWs) bands (ev): -18.2563 -18.2563 -7.2587 -7.2587 -4.0365 -4.0365 -4.0096 -4.0096 -0.9838 -0.9838 -0.0330 -0.0330 0.1171 0.1171 5.5843 5.5843 6.7339 6.7339 6.8020 6.8020 10.9986 10.9986 10.9998 10.9998 11.5943 11.5943 11.8920 11.8920 12.6853 12.6853 12.7583 12.7583 19.4217 19.4217 20.1375 20.1375 20.1527 20.1527 22.1527 22.1527 k = 0.1218 0.1218 0.1218 ( 1581 PWs) bands (ev): -18.2510 -18.2510 -7.2513 -7.2513 -4.0678 -4.0678 -4.0392 -4.0392 -0.9634 -0.9634 -0.0185 -0.0185 0.1503 0.1503 5.5089 5.5089 6.7792 6.7792 6.8452 6.8452 10.9399 10.9399 10.9404 10.9404 11.4765 11.4765 11.9139 11.9139 12.6741 12.6741 12.7468 12.7468 19.5110 19.5110 20.2107 20.2107 20.2273 20.2273 22.2514 22.2514 k = 0.1282 0.1282 0.1282 ( 1581 PWs) bands (ev): -18.2455 -18.2455 -7.2430 -7.2430 -4.0993 -4.0993 -4.0693 -4.0693 -0.9439 -0.9439 -0.0049 -0.0049 0.1838 0.1838 5.4321 5.4321 6.8270 6.8270 6.8907 6.8907 10.8802 10.8802 10.8825 10.8825 11.3566 11.3566 11.9369 11.9369 12.6629 12.6629 12.7350 12.7350 19.6020 19.6020 20.2854 20.2854 20.3033 20.3033 22.3513 22.3513 k = 0.1346 0.1346 0.1346 ( 1575 PWs) bands (ev): -18.2398 -18.2398 -7.2337 -7.2337 -4.1312 -4.1312 -4.0997 -4.0997 -0.9254 -0.9254 0.0077 0.0077 0.2171 0.2171 5.3542 5.3542 6.8773 6.8773 6.9386 6.9386 10.8209 10.8209 10.8253 10.8253 11.2351 11.2351 11.9609 11.9609 12.6517 12.6517 12.7232 12.7232 19.6943 19.6943 20.3613 20.3613 20.3805 20.3805 22.4515 22.4515 k = 0.1410 0.1410 0.1410 ( 1575 PWs) bands (ev): -18.2339 -18.2339 -7.2233 -7.2233 -4.1631 -4.1631 -4.1303 -4.1303 -0.9082 -0.9082 0.0190 0.0190 0.2502 0.2502 5.2756 5.2756 6.9301 6.9301 6.9889 6.9889 10.7623 10.7623 10.7689 10.7689 11.1124 11.1124 11.9859 11.9859 12.6406 12.6406 12.7114 12.7114 19.7879 19.7879 20.4384 20.4384 20.4589 20.4589 22.5512 22.5512 k = 0.1474 0.1474 0.1474 ( 1575 PWs) bands (ev): -18.2279 -18.2279 -7.2117 -7.2117 -4.1951 -4.1951 -4.1611 -4.1611 -0.8923 -0.8923 0.0290 0.0290 0.2827 0.2827 5.1965 5.1965 6.9852 6.9852 7.0416 7.0416 10.7045 10.7045 10.7136 10.7136 10.9890 10.9890 12.0117 12.0117 12.6295 12.6295 12.6995 12.6995 19.8825 19.8825 20.5167 20.5167 20.5385 20.5385 22.6494 22.6494 k = 0.1538 0.1538 0.1538 ( 1575 PWs) bands (ev): -18.2217 -18.2217 -7.1988 -7.1988 -4.2270 -4.2270 -4.1919 -4.1919 -0.8779 -0.8779 0.0375 0.0375 0.3144 0.3144 5.1171 5.1171 7.0427 7.0427 7.0966 7.0966 10.6479 10.6479 10.6597 10.6597 10.8655 10.8655 12.0385 12.0385 12.6186 12.6186 12.6878 12.6878 19.9780 19.9780 20.5961 20.5961 20.6192 20.6192 22.7452 22.7452 k = 0.1603 0.1603 0.1603 ( 1587 PWs) bands (ev): -18.2154 -18.2154 -7.1847 -7.1847 -4.2587 -4.2587 -4.2227 -4.2227 -0.8652 -0.8652 0.0444 0.0444 0.3449 0.3449 5.0378 5.0378 7.1026 7.1026 7.1539 7.1539 10.5923 10.5923 10.6073 10.6073 10.7424 10.7424 12.0662 12.0662 12.6079 12.6079 12.6762 12.6762 20.0744 20.0744 20.6767 20.6767 20.7010 20.7010 22.8375 22.8375 k = 0.1667 0.1667 0.1667 ( 1593 PWs) bands (ev): -18.2090 -18.2090 -7.1693 -7.1693 -4.2902 -4.2902 -4.2533 -4.2533 -0.8543 -0.8543 0.0495 0.0495 0.3740 0.3740 4.9586 4.9586 7.1647 7.1647 7.2135 7.2135 10.5376 10.5376 10.5566 10.5566 10.6206 10.6206 12.0947 12.0947 12.5976 12.5976 12.6649 12.6649 20.1714 20.1714 20.7584 20.7584 20.7839 20.7839 22.9254 22.9254 k = 0.1731 0.1731 0.1731 ( 1592 PWs) bands (ev): -18.2025 -18.2025 -7.1524 -7.1524 -4.3214 -4.3214 -4.2838 -4.2838 -0.8453 -0.8453 0.0530 0.0530 0.4014 0.4014 4.8799 4.8799 7.2290 7.2290 7.2754 7.2754 10.4775 10.4775 10.5070 10.5070 10.5078 10.5078 12.1240 12.1240 12.5876 12.5876 12.6539 12.6539 20.2691 20.2691 20.8411 20.8411 20.8678 20.8678 23.0079 23.0079 k = 0.1795 0.1795 0.1795 ( 1580 PWs) bands (ev): -18.1959 -18.1959 -7.1341 -7.1341 -4.3522 -4.3522 -4.3139 -4.3139 -0.8382 -0.8382 0.0545 0.0545 0.4268 0.4268 4.8018 4.8018 7.2955 7.2955 7.3394 7.3394 10.3731 10.3731 10.4412 10.4412 10.4610 10.4610 12.1542 12.1542 12.5780 12.5780 12.6432 12.6432 20.3673 20.3673 20.9248 20.9248 20.9527 20.9527 23.0840 23.0840 k = 0.1859 0.1859 0.1859 ( 1580 PWs) bands (ev): -18.1892 -18.1892 -7.1143 -7.1143 -4.3826 -4.3826 -4.3438 -4.3438 -0.8333 -0.8333 0.0541 0.0541 0.4500 0.4500 4.7243 4.7243 7.3641 7.3641 7.4056 7.4056 10.2566 10.2566 10.3915 10.3915 10.4163 10.4163 12.1850 12.1850 12.5690 12.5690 12.6330 12.6330 20.4659 20.4659 21.0095 21.0095 21.0385 21.0385 23.1531 23.1531 k = 0.1923 0.1923 0.1923 ( 1583 PWs) bands (ev): -18.1825 -18.1825 -7.0930 -7.0930 -4.4124 -4.4124 -4.3732 -4.3732 -0.8304 -0.8304 0.0518 0.0518 0.4706 0.4706 4.6477 4.6477 7.4347 7.4347 7.4739 7.4739 10.1416 10.1416 10.3450 10.3450 10.3738 10.3738 12.2165 12.2165 12.5605 12.5605 12.6233 12.6233 20.5647 20.5647 21.0950 21.0950 21.1253 21.1253 23.2144 23.2144 k = 0.1987 0.1987 0.1987 ( 1583 PWs) bands (ev): -18.1757 -18.1757 -7.0701 -7.0701 -4.4417 -4.4417 -4.4022 -4.4022 -0.8296 -0.8296 0.0475 0.0475 0.4884 0.4884 4.5719 4.5719 7.5072 7.5072 7.5441 7.5441 10.0294 10.0294 10.3008 10.3008 10.3337 10.3337 12.2487 12.2487 12.5527 12.5527 12.6143 12.6143 20.6638 20.6638 21.1814 21.1814 21.2128 21.2128 23.2675 23.2675 k = 0.2051 0.2051 0.2051 ( 1583 PWs) bands (ev): -18.1689 -18.1689 -7.0455 -7.0455 -4.4704 -4.4704 -4.4307 -4.4307 -0.8310 -0.8310 0.0411 0.0411 0.5031 0.5031 4.4969 4.4969 7.5816 7.5816 7.6163 7.6163 9.9207 9.9207 10.2589 10.2589 10.2958 10.2958 12.2815 12.2815 12.5456 12.5456 12.6059 12.6059 20.7628 20.7628 21.2684 21.2684 21.3009 21.3009 23.3122 23.3122 k = 0.2115 0.2115 0.2115 ( 1583 PWs) bands (ev): -18.1621 -18.1621 -7.0193 -7.0193 -4.4985 -4.4985 -4.4587 -4.4587 -0.8346 -0.8346 0.0328 0.0328 0.5146 0.5146 4.4228 4.4228 7.6578 7.6578 7.6903 7.6903 9.8159 9.8159 10.2192 10.2192 10.2604 10.2604 12.3148 12.3148 12.5394 12.5394 12.5983 12.5983 20.8616 20.8616 21.3559 21.3559 21.3896 21.3896 23.3486 23.3486 k = 0.2179 0.2179 0.2179 ( 1574 PWs) bands (ev): -18.1552 -18.1552 -6.9914 -6.9914 -4.5258 -4.5258 -4.4860 -4.4860 -0.8404 -0.8404 0.0225 0.0225 0.5226 0.5226 4.3495 4.3495 7.7356 7.7356 7.7660 7.7660 9.7155 9.7155 10.1819 10.1819 10.2273 10.2273 12.3487 12.3487 12.5340 12.5340 12.5915 12.5915 20.9601 20.9601 21.4438 21.4438 21.4788 21.4788 23.3768 23.3768 k = 0.2244 0.2244 0.2244 ( 1574 PWs) bands (ev): -18.1484 -18.1484 -6.9618 -6.9618 -4.5524 -4.5524 -4.5127 -4.5127 -0.8482 -0.8482 0.0102 0.0102 0.5269 0.5269 4.2768 4.2768 7.8149 7.8149 7.8433 7.8433 9.6202 9.6202 10.1469 10.1469 10.1967 10.1967 12.3830 12.3830 12.5297 12.5297 12.5857 12.5857 21.0578 21.0578 21.5319 21.5319 21.5681 21.5681 23.3975 23.3975 k = 0.2308 0.2308 0.2308 ( 1577 PWs) bands (ev): -18.1416 -18.1416 -6.9305 -6.9305 -4.5783 -4.5783 -4.5387 -4.5387 -0.8582 -0.8582 -0.0041 -0.0041 0.5274 0.5274 4.2047 4.2047 7.8956 7.8956 7.9221 7.9221 9.5302 9.5302 10.1141 10.1141 10.1684 10.1684 12.4178 12.4178 12.5264 12.5264 12.5809 12.5809 21.1546 21.1546 21.6199 21.6199 21.6573 21.6573 23.4115 23.4115 k = 0.2372 0.2372 0.2372 ( 1577 PWs) bands (ev): -18.1348 -18.1348 -6.8975 -6.8975 -4.6034 -4.6034 -4.5641 -4.5641 -0.8703 -0.8703 -0.0202 -0.0202 0.5241 0.5241 4.1330 4.1330 7.9775 7.9775 8.0023 8.0023 9.4460 9.4460 10.0836 10.0836 10.1425 10.1425 12.4529 12.4529 12.5243 12.5243 12.5773 12.5773 21.2499 21.2499 21.7076 21.7076 21.7463 21.7463 23.4196 23.4196 k = 0.2436 0.2436 0.2436 ( 1577 PWs) bands (ev): -18.1281 -18.1281 -6.8627 -6.8627 -4.6277 -4.6277 -4.5887 -4.5887 -0.8843 -0.8843 -0.0381 -0.0381 0.5168 0.5168 4.0614 4.0614 8.0606 8.0606 8.0837 8.0837 9.3681 9.3681 10.0554 10.0554 10.1189 10.1189 12.4882 12.4882 12.5236 12.5236 12.5748 12.5748 21.3433 21.3433 21.7946 21.7946 21.8346 21.8346 23.4232 23.4232 k = 0.2500 0.2500 0.2500 ( 1571 PWs) bands (ev): -18.1214 -18.1214 -6.8261 -6.8261 -4.6511 -4.6511 -4.6125 -4.6125 -0.9003 -0.9003 -0.0577 -0.0577 0.5057 0.5057 3.9897 3.9897 8.1447 8.1447 8.1662 8.1662 9.2968 9.2968 10.0294 10.0294 10.0976 10.0976 12.5206 12.5206 12.5274 12.5274 12.5737 12.5737 21.4341 21.4341 21.8806 21.8806 21.9219 21.9219 23.4235 23.4235 k = 0.2564 0.2564 0.2564 ( 1583 PWs) bands (ev): -18.1147 -18.1147 -6.7878 -6.7878 -4.6737 -4.6737 -4.6356 -4.6356 -0.9181 -0.9181 -0.0790 -0.0790 0.4906 0.4906 3.9178 3.9178 8.2296 8.2296 8.2495 8.2495 9.2324 9.2324 10.0056 10.0056 10.0785 10.0785 12.5253 12.5253 12.5605 12.5605 12.5739 12.5739 21.5216 21.5216 21.9650 21.9650 22.0077 22.0077 23.4220 23.4220 k = 0.2628 0.2628 0.2628 ( 1583 PWs) bands (ev): -18.1082 -18.1082 -6.7478 -6.7478 -4.6955 -4.6955 -4.6579 -4.6579 -0.9378 -0.9378 -0.1019 -0.1019 0.4717 0.4717 3.8453 3.8453 8.3151 8.3151 8.3337 8.3337 9.1752 9.1752 9.9838 9.9838 10.0616 10.0616 12.5288 12.5288 12.5757 12.5757 12.5964 12.5964 21.6049 21.6049 22.0474 22.0474 22.0914 22.0914 23.4203 23.4203 k = 0.2692 0.2692 0.2692 ( 1583 PWs) bands (ev): -18.1017 -18.1017 -6.7060 -6.7060 -4.7163 -4.7163 -4.6795 -4.6795 -0.9590 -0.9590 -0.1262 -0.1262 0.4491 0.4491 3.7722 3.7722 8.4010 8.4010 8.4184 8.4184 9.1254 9.1254 9.9641 9.9641 10.0467 10.0467 12.5338 12.5338 12.5790 12.5790 12.6326 12.6326 21.6829 21.6829 22.1271 22.1271 22.1724 22.1724 23.4202 23.4202 k = 0.2756 0.2756 0.2756 ( 1586 PWs) bands (ev): -18.0954 -18.0954 -6.6625 -6.6625 -4.7363 -4.7363 -4.7001 -4.7001 -0.9819 -0.9819 -0.1518 -0.1518 0.4229 0.4229 3.6981 3.6981 8.4873 8.4873 8.5035 8.5035 9.0832 9.0832 9.9464 9.9464 10.0337 10.0337 12.5405 12.5405 12.5840 12.5840 12.6688 12.6688 21.7545 21.7545 22.2033 22.2033 22.2499 22.2499 23.4235 23.4235 k = 0.2821 0.2821 0.2821 ( 1586 PWs) bands (ev): -18.0891 -18.0891 -6.6173 -6.6173 -4.7555 -4.7555 -4.7200 -4.7200 -1.0063 -1.0063 -0.1787 -0.1787 0.3933 0.3933 3.6229 3.6229 8.5735 8.5735 8.5888 8.5888 9.0486 9.0486 9.9306 9.9306 10.0227 10.0227 12.5490 12.5490 12.5908 12.5908 12.7050 12.7050 21.8184 21.8184 22.2751 22.2751 22.3229 22.3229 23.4320 23.4320 k = 0.2885 0.2885 0.2885 ( 1586 PWs) bands (ev): -18.0829 -18.0829 -6.5705 -6.5705 -4.7737 -4.7737 -4.7391 -4.7391 -1.0320 -1.0320 -0.2067 -0.2067 0.3605 0.3605 3.5466 3.5466 8.6596 8.6596 8.6741 8.6741 9.0217 9.0217 9.9166 9.9166 10.0134 10.0134 12.5593 12.5593 12.5994 12.5994 12.7412 12.7412 21.8733 21.8733 22.3415 22.3415 22.3905 22.3905 23.4474 23.4474 k = 0.2949 0.2949 0.2949 ( 1580 PWs) bands (ev): -18.0769 -18.0769 -6.5221 -6.5221 -4.7910 -4.7910 -4.7573 -4.7573 -1.0590 -1.0590 -0.2357 -0.2357 0.3247 0.3247 3.4690 3.4690 8.7451 8.7451 8.7592 8.7592 9.0025 9.0025 9.9044 9.9044 10.0058 10.0058 12.5715 12.5715 12.6100 12.6100 12.7772 12.7772 21.9182 21.9182 22.4015 22.4015 22.4512 22.4512 23.4712 23.4712 k = 0.3013 0.3013 0.3013 ( 1574 PWs) bands (ev): -18.0710 -18.0710 -6.4721 -6.4721 -4.8075 -4.8075 -4.7747 -4.7747 -1.0871 -1.0871 -0.2656 -0.2656 0.2862 0.2862 3.3902 3.3902 8.8296 8.8296 8.8438 8.8438 8.9912 8.9912 9.8938 9.8938 9.9997 9.9997 12.5857 12.5857 12.6226 12.6226 12.8130 12.8130 21.9524 21.9524 22.4536 22.4536 22.5039 22.5039 23.5046 23.5046 k = 0.3077 0.3077 0.3077 ( 1580 PWs) bands (ev): -18.0652 -18.0652 -6.4206 -6.4206 -4.8231 -4.8231 -4.7913 -4.7913 -1.1163 -1.1163 -0.2962 -0.2962 0.2450 0.2450 3.3101 3.3101 8.9108 8.9108 8.9278 8.9278 8.9894 8.9894 9.8848 9.8848 9.9951 9.9951 12.6019 12.6019 12.6372 12.6372 12.8486 12.8486 21.9754 21.9754 22.4966 22.4966 22.5470 22.5470 23.5481 23.5481 k = 0.3141 0.3141 0.3141 ( 1574 PWs) bands (ev): -18.0596 -18.0596 -6.3676 -6.3676 -4.8378 -4.8378 -4.8071 -4.8071 -1.1464 -1.1464 -0.3274 -0.3274 0.2016 0.2016 3.2289 3.2289 8.9697 8.9697 9.0109 9.0109 9.0159 9.0159 9.8773 9.8773 9.9918 9.9918 12.6203 12.6203 12.6539 12.6539 12.8838 12.8838 21.9876 21.9876 22.5293 22.5293 22.5792 22.5792 23.6018 23.6018 k = 0.3205 0.3205 0.3205 ( 1574 PWs) bands (ev): -18.0541 -18.0541 -6.3133 -6.3133 -4.8517 -4.8517 -4.8220 -4.8220 -1.1773 -1.1773 -0.3591 -0.3591 0.1561 0.1561 3.1467 3.1467 8.9877 8.9877 9.0886 9.0886 9.0930 9.0930 9.8713 9.8713 9.9897 9.9897 12.6407 12.6407 12.6728 12.6728 12.9187 12.9187 21.9897 21.9897 22.5504 22.5504 22.5993 22.5993 23.6653 23.6653 k = 0.3269 0.3269 0.3269 ( 1580 PWs) bands (ev): -18.0488 -18.0488 -6.2577 -6.2577 -4.8648 -4.8648 -4.8362 -4.8362 -1.2089 -1.2089 -0.3911 -0.3911 0.1087 0.1087 3.0638 3.0638 9.0037 9.0037 9.1678 9.1678 9.1737 9.1737 9.8666 9.8666 9.9888 9.9888 12.6633 12.6633 12.6939 12.6939 12.9531 12.9531 21.9826 21.9826 22.5592 22.5592 22.6064 22.6064 23.7375 23.7375 k = 0.3333 0.3333 0.3333 ( 1580 PWs) bands (ev): -18.0436 -18.0436 -6.2008 -6.2008 -4.8770 -4.8770 -4.8496 -4.8496 -1.2411 -1.2411 -0.4233 -0.4233 0.0598 0.0598 2.9803 2.9803 9.0241 9.0241 9.2465 9.2465 9.2528 9.2528 9.8632 9.8632 9.9889 9.9889 12.6880 12.6880 12.7172 12.7172 12.9869 12.9869 21.9675 21.9675 22.5553 22.5553 22.6003 22.6003 23.8176 23.8176 k = 0.3397 0.3397 0.3397 ( 1580 PWs) bands (ev): -18.0386 -18.0386 -6.1430 -6.1430 -4.8884 -4.8884 -4.8622 -4.8622 -1.2737 -1.2737 -0.4556 -0.4556 0.0094 0.0094 2.8965 2.8965 9.0493 9.0493 9.3236 9.3236 9.3302 9.3302 9.8612 9.8612 9.9899 9.9899 12.7149 12.7149 12.7426 12.7426 13.0202 13.0202 21.9457 21.9457 22.5388 22.5388 22.5810 22.5810 23.9042 23.9042 k = 0.3462 0.3462 0.3462 ( 1580 PWs) bands (ev): -18.0338 -18.0338 -6.0841 -6.0841 -4.8990 -4.8990 -4.8740 -4.8740 -1.3067 -1.3067 -0.4879 -0.4879 -0.0421 -0.0421 2.8127 2.8127 9.0789 9.0789 9.3986 9.3986 9.4055 9.4055 9.8605 9.8605 9.9918 9.9918 12.7439 12.7439 12.7703 12.7703 13.0529 13.0529 21.9184 21.9184 22.5103 22.5103 22.5495 22.5495 23.9961 23.9961 k = 0.3526 0.3526 0.3526 ( 1580 PWs) bands (ev): -18.0291 -18.0291 -6.0244 -6.0244 -4.9089 -4.9089 -4.8852 -4.8852 -1.3399 -1.3399 -0.5199 -0.5199 -0.0945 -0.0945 2.7292 2.7292 9.1125 9.1125 9.4711 9.4711 9.4787 9.4787 9.8612 9.8612 9.9944 9.9944 12.7749 12.7749 12.8000 12.8000 13.0848 13.0848 21.8867 21.8867 22.4709 22.4709 22.5068 22.5068 24.0924 24.0924 k = 0.3590 0.3590 0.3590 ( 1586 PWs) bands (ev): -18.0247 -18.0247 -5.9640 -5.9640 -4.9181 -4.9181 -4.8955 -4.8955 -1.3733 -1.3733 -0.5517 -0.5517 -0.1476 -0.1476 2.6464 2.6464 9.1494 9.1494 9.5407 9.5407 9.5493 9.5493 9.8635 9.8635 9.9978 9.9978 12.8078 12.8078 12.8317 12.8317 13.1159 13.1159 21.8516 21.8516 22.4217 22.4217 22.4544 22.4544 24.1918 24.1918 k = 0.3654 0.3654 0.3654 ( 1580 PWs) bands (ev): -18.0204 -18.0204 -5.9031 -5.9031 -4.9265 -4.9265 -4.9052 -4.9052 -1.4067 -1.4067 -0.5830 -0.5830 -0.2011 -0.2011 2.5646 2.5646 9.1893 9.1893 9.6068 9.6068 9.6172 9.6172 9.8677 9.8677 10.0020 10.0020 12.8426 12.8426 12.8653 12.8653 13.1462 13.1462 21.8138 21.8138 22.3643 22.3643 22.3939 22.3939 24.2936 24.2936 k = 0.3718 0.3718 0.3718 ( 1580 PWs) bands (ev): -18.0162 -18.0162 -5.8418 -5.8418 -4.9342 -4.9342 -4.9142 -4.9142 -1.4400 -1.4400 -0.6138 -0.6138 -0.2549 -0.2549 2.4841 2.4841 9.2314 9.2314 9.6683 9.6683 9.6820 9.6820 9.8747 9.8747 10.0069 10.0069 12.8790 12.8790 12.9007 12.9007 13.1756 13.1756 21.7741 21.7741 22.3001 22.3001 22.3268 22.3268 24.3968 24.3968 k = 0.3782 0.3782 0.3782 ( 1574 PWs) bands (ev): -18.0123 -18.0123 -5.7803 -5.7803 -4.9413 -4.9413 -4.9226 -4.9226 -1.4731 -1.4731 -0.6439 -0.6439 -0.3086 -0.3086 2.4053 2.4053 9.2752 9.2752 9.7236 9.7236 9.7435 9.7435 9.8859 9.8859 10.0127 10.0127 12.9169 12.9169 12.9376 12.9376 13.2040 13.2040 21.7332 21.7332 22.2306 22.2306 22.2546 22.2546 24.5006 24.5006 k = 0.3846 0.3846 0.3846 ( 1574 PWs) bands (ev): -18.0086 -18.0086 -5.7189 -5.7189 -4.9478 -4.9478 -4.9303 -4.9303 -1.5060 -1.5060 -0.6732 -0.6732 -0.3621 -0.3621 2.3285 2.3285 9.3200 9.3200 9.7700 9.7700 9.8010 9.8010 9.9041 9.9041 10.0197 10.0197 12.9560 12.9560 12.9758 12.9758 13.2314 13.2314 21.6915 21.6915 22.1571 22.1571 22.1788 22.1788 24.6038 24.6038 k = 0.3910 0.3910 0.3910 ( 1571 PWs) bands (ev): -18.0050 -18.0050 -5.6578 -5.6578 -4.9537 -4.9537 -4.9375 -4.9375 -1.5385 -1.5385 -0.7016 -0.7016 -0.4151 -0.4151 2.2541 2.2541 9.3652 9.3652 9.8045 9.8045 9.8537 9.8537 9.9320 9.9320 10.0287 10.0287 12.9961 12.9961 13.0151 13.0151 13.2577 13.2577 21.6496 21.6496 22.0810 22.0810 22.1005 22.1005 24.7053 24.7053 k = 0.3974 0.3974 0.3974 ( 1568 PWs) bands (ev): -18.0017 -18.0017 -5.5972 -5.5972 -4.9590 -4.9590 -4.9440 -4.9440 -1.5705 -1.5705 -0.7290 -0.7290 -0.4673 -0.4673 2.1823 2.1823 9.4101 9.4101 9.8280 9.8280 9.9003 9.9003 9.9688 9.9688 10.0408 10.0408 13.0369 13.0369 13.0552 13.0552 13.2829 13.2829 21.6078 21.6078 22.0034 22.0034 22.0209 22.0209 24.8022 24.8022 k = 0.4038 0.4038 0.4038 ( 1568 PWs) bands (ev): -17.9985 -17.9985 -5.5375 -5.5375 -4.9638 -4.9638 -4.9500 -4.9500 -1.6019 -1.6019 -0.7553 -0.7553 -0.5184 -0.5184 2.1135 2.1135 9.4541 9.4541 9.8447 9.8447 9.9385 9.9385 10.0103 10.0103 10.0580 10.0580 13.0781 13.0781 13.0957 13.0957 13.3068 13.3068 21.5667 21.5667 21.9253 21.9253 21.9411 21.9411 24.8883 24.8883 k = 0.4103 0.4103 0.4103 ( 1574 PWs) bands (ev): -17.9956 -17.9956 -5.4789 -5.4789 -4.9681 -4.9681 -4.9554 -4.9554 -1.6326 -1.6326 -0.7803 -0.7803 -0.5682 -0.5682 2.0480 2.0480 9.4964 9.4964 9.8584 9.8584 9.9666 9.9666 10.0527 10.0527 10.0820 10.0820 13.1193 13.1193 13.1363 13.1363 13.3295 13.3295 21.5264 21.5264 21.8478 21.8478 21.8620 21.8620 24.9582 24.9583 k = 0.4167 0.4167 0.4167 ( 1568 PWs) bands (ev): -17.9928 -17.9928 -5.4218 -5.4218 -4.9719 -4.9719 -4.9603 -4.9603 -1.6624 -1.6624 -0.8041 -0.8041 -0.6164 -0.6164 1.9859 1.9859 9.5363 9.5363 9.8712 9.8712 9.9855 9.9855 10.0942 10.0942 10.1120 10.1120 13.1602 13.1602 13.1767 13.1767 13.3509 13.3509 21.4875 21.4875 21.7716 21.7716 21.7845 21.7845 25.0167 25.0174 k = 0.4231 0.4231 0.4231 ( 1568 PWs) bands (ev): -17.9903 -17.9903 -5.3665 -5.3665 -4.9752 -4.9752 -4.9648 -4.9648 -1.6913 -1.6913 -0.8265 -0.8265 -0.6626 -0.6626 1.9276 1.9276 9.5733 9.5733 9.8844 9.8844 9.9980 9.9980 10.1336 10.1336 10.1448 10.1448 13.2003 13.2003 13.2164 13.2164 13.3710 13.3710 21.4500 21.4500 21.6977 21.6977 21.7094 21.7094 25.0683 25.0687 k = 0.4295 0.4295 0.4295 ( 1574 PWs) bands (ev): -17.9879 -17.9879 -5.3134 -5.3134 -4.9782 -4.9782 -4.9688 -4.9688 -1.7191 -1.7191 -0.8474 -0.8474 -0.7065 -0.7065 1.8732 1.8732 9.6066 9.6066 9.8985 9.8985 10.0069 10.0069 10.1704 10.1704 10.1778 10.1778 13.2393 13.2393 13.2550 13.2550 13.3896 13.3896 21.4144 21.4144 21.6267 21.6267 21.6374 21.6374 25.1133 25.1155 k = 0.4359 0.4359 0.4359 ( 1586 PWs) bands (ev): -17.9858 -17.9858 -5.2628 -5.2628 -4.9808 -4.9808 -4.9724 -4.9724 -1.7455 -1.7455 -0.8667 -0.8667 -0.7479 -0.7479 1.8230 1.8230 9.6359 9.6359 9.9137 9.9137 10.0135 10.0135 10.2044 10.2044 10.2093 10.2093 13.2766 13.2766 13.2921 13.2921 13.4068 13.4068 21.3810 21.3810 21.5594 21.5594 21.5692 21.5692 25.1559 25.1578 k = 0.4423 0.4423 0.4423 ( 1586 PWs) bands (ev): -17.9838 -17.9838 -5.2153 -5.2153 -4.9831 -4.9831 -4.9755 -4.9755 -1.7705 -1.7705 -0.8845 -0.8845 -0.7864 -0.7864 1.7771 1.7771 9.6609 9.6609 9.9301 9.9301 10.0188 10.0188 10.2353 10.2353 10.2387 10.2387 13.3120 13.3120 13.3273 13.3273 13.4225 13.4225 21.3498 21.3498 21.4965 21.4965 21.5055 21.5055 25.1944 25.1974 k = 0.4487 0.4487 0.4487 ( 1583 PWs) bands (ev): -17.9821 -17.9821 -5.1712 -5.1712 -4.9850 -4.9850 -4.9783 -4.9783 -1.7938 -1.7938 -0.9005 -0.9005 -0.8217 -0.8217 1.7357 1.7357 9.6818 9.6818 9.9474 9.9474 10.0232 10.0232 10.2630 10.2630 10.2655 10.2655 13.3450 13.3450 13.3601 13.3601 13.4367 13.4367 21.3213 21.3213 21.4384 21.4384 21.4469 21.4469 25.2265 25.2305 k = 0.4551 0.4551 0.4551 ( 1583 PWs) bands (ev): -17.9805 -17.9805 -5.1310 -5.1310 -4.9867 -4.9867 -4.9806 -4.9806 -1.8152 -1.8152 -0.9148 -0.9148 -0.8536 -0.8536 1.6989 1.6989 9.6987 9.6987 9.9648 9.9648 10.0268 10.0268 10.2876 10.2876 10.2893 10.2893 13.3751 13.3751 13.3902 13.3902 13.4495 13.4495 21.2955 21.2955 21.3859 21.3859 21.3938 21.3938 25.2577 25.2607 k = 0.4615 0.4615 0.4615 ( 1583 PWs) bands (ev): -17.9792 -17.9792 -5.0950 -5.0950 -4.9880 -4.9880 -4.9827 -4.9827 -1.8344 -1.8344 -0.9273 -0.9273 -0.8818 -0.8818 1.6668 1.6668 9.7122 9.7122 9.9817 9.9817 10.0297 10.0297 10.3089 10.3089 10.3101 10.3101 13.4019 13.4019 13.4172 13.4172 13.4607 13.4607 21.2728 21.2728 21.3393 21.3393 21.3468 21.3468 25.2829 25.2859 k = 0.4679 0.4679 0.4679 ( 1577 PWs) bands (ev): -17.9781 -17.9781 -5.0638 -5.0638 -4.9891 -4.9891 -4.9844 -4.9844 -1.8512 -1.8512 -0.9380 -0.9380 -0.9060 -0.9060 1.6394 1.6394 9.7228 9.7228 9.9973 9.9973 10.0322 10.0322 10.3270 10.3270 10.3277 10.3277 13.4251 13.4251 13.4407 13.4407 13.4705 13.4705 21.2531 21.2531 21.2991 21.2991 21.3063 21.3063 25.3045 25.3068 k = 0.4744 0.4744 0.4744 ( 1577 PWs) bands (ev): -17.9771 -17.9771 -5.0377 -5.0377 -4.9900 -4.9900 -4.9857 -4.9857 -1.8653 -1.8653 -0.9467 -0.9467 -0.9261 -0.9261 1.6170 1.6170 9.7308 9.7308 10.0111 10.0111 10.0341 10.0341 10.3418 10.3418 10.3422 10.3422 13.4442 13.4442 13.4603 13.4603 13.4788 13.4788 21.2368 21.2368 21.2657 21.2657 21.2728 21.2728 25.3212 25.3226 k = 0.4808 0.4808 0.4808 ( 1568 PWs) bands (ev): -17.9764 -17.9764 -5.0171 -5.0171 -4.9906 -4.9906 -4.9867 -4.9867 -1.8766 -1.8766 -0.9536 -0.9536 -0.9419 -0.9419 1.5995 1.5995 9.7366 9.7366 10.0224 10.0224 10.0357 10.0357 10.3533 10.3533 10.3535 10.3535 13.4588 13.4588 13.4760 13.4760 13.4858 13.4858 21.2238 21.2238 21.2393 21.2393 21.2465 21.2465 25.3352 25.3359 k = 0.4872 0.4872 0.4872 ( 1568 PWs) bands (ev): -17.9759 -17.9759 -5.0023 -5.0023 -4.9908 -4.9908 -4.9875 -4.9875 -1.8848 -1.8848 -0.9585 -0.9585 -0.9533 -0.9533 1.5869 1.5869 9.7406 9.7406 10.0307 10.0307 10.0367 10.0367 10.3615 10.3615 10.3616 10.3616 13.4689 13.4689 13.4873 13.4873 13.4914 13.4914 21.2140 21.2140 21.2203 21.2203 21.2280 21.2280 25.3441 25.3445 k = 0.4936 0.4936 0.4936 ( 1568 PWs) bands (ev): -17.9756 -17.9756 -4.9946 -4.9946 -4.9897 -4.9897 -4.9879 -4.9879 -1.8898 -1.8898 -0.9615 -0.9615 -0.9602 -0.9602 1.5794 1.5794 9.7429 9.7429 10.0358 10.0358 10.0373 10.0373 10.3664 10.3664 10.3665 10.3665 13.4746 13.4746 13.4941 13.4941 13.4951 13.4951 21.2075 21.2075 21.2089 21.2089 21.2174 21.2174 25.3495 25.3496 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -17.9755 -17.9755 -4.9932 -4.9932 -4.9881 -4.9881 -4.9881 -4.9881 -1.8915 -1.8915 -0.9625 -0.9625 -0.9625 -0.9625 1.5769 1.5769 9.7437 9.7437 10.0376 10.0376 10.0376 10.0376 10.3681 10.3681 10.3681 10.3681 13.4765 13.4765 13.4964 13.4964 13.4964 13.4964 21.2050 21.2050 21.2050 21.2050 21.2141 21.2141 25.3513 25.3513 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -17.9755 -17.9755 -4.9932 -4.9932 -4.9881 -4.9881 -4.9881 -4.9881 -1.8915 -1.8915 -0.9625 -0.9625 -0.9625 -0.9625 1.5769 1.5769 9.7437 9.7437 10.0376 10.0376 10.0376 10.0376 10.3681 10.3681 10.3681 10.3681 13.4765 13.4765 13.4964 13.4964 13.4964 13.4964 21.2050 21.2050 21.2050 21.2050 21.2141 21.2141 25.3513 25.3513 k = 0.4922 0.5000 0.4922 ( 1568 PWs) bands (ev): -17.9756 -17.9756 -4.9944 -4.9944 -4.9898 -4.9898 -4.9879 -4.9879 -1.8898 -1.8898 -0.9614 -0.9614 -0.9603 -0.9603 1.5794 1.5794 9.7429 9.7429 10.0358 10.0358 10.0374 10.0374 10.3657 10.3657 10.3673 10.3673 13.4747 13.4747 13.4940 13.4940 13.4952 13.4952 21.2076 21.2076 21.2087 21.2087 21.2173 21.2173 25.3483 25.3505 k = 0.4844 0.5000 0.4844 ( 1568 PWs) bands (ev): -17.9759 -17.9759 -5.0002 -5.0002 -4.9937 -4.9937 -4.9865 -4.9865 -1.8849 -1.8849 -0.9582 -0.9582 -0.9537 -0.9537 1.5868 1.5868 9.7406 9.7406 10.0307 10.0307 10.0368 10.0368 10.3585 10.3585 10.3648 10.3648 13.4688 13.4688 13.4870 13.4870 13.4919 13.4919 21.2147 21.2147 21.2195 21.2195 21.2277 21.2277 25.3390 25.3445 k = 0.4766 0.5000 0.4766 ( 1568 PWs) bands (ev): -17.9764 -17.9764 -5.0120 -5.0120 -4.9988 -4.9988 -4.9834 -4.9834 -1.8767 -1.8767 -0.9529 -0.9529 -0.9428 -0.9428 1.5992 1.5992 9.7366 9.7366 10.0223 10.0223 10.0359 10.0359 10.3465 10.3465 10.3606 10.3606 13.4583 13.4583 13.4756 13.4756 13.4872 13.4872 21.2258 21.2258 21.2366 21.2366 21.2465 21.2465 25.3235 25.3235 k = 0.4688 0.5000 0.4687 ( 1572 PWs) bands (ev): -17.9771 -17.9771 -5.0287 -5.0287 -5.0056 -5.0056 -4.9788 -4.9788 -1.8655 -1.8655 -0.9456 -0.9456 -0.9278 -0.9278 1.6166 1.6166 9.7308 9.7308 10.0110 10.0110 10.0346 10.0346 10.3297 10.3297 10.3549 10.3549 13.4426 13.4426 13.4601 13.4601 13.4814 13.4814 21.2407 21.2407 21.2596 21.2596 21.2737 21.2737 25.3019 25.3019 k = 0.4609 0.5000 0.4609 ( 1578 PWs) bands (ev): -17.9780 -17.9780 -5.0500 -5.0500 -5.0142 -5.0142 -4.9728 -4.9728 -1.8514 -1.8514 -0.9361 -0.9361 -0.9086 -0.9086 1.6388 1.6388 9.7227 9.7227 9.9972 9.9972 10.0329 10.0329 10.3081 10.3081 10.3476 10.3476 13.4218 13.4218 13.4409 13.4409 13.4745 13.4745 21.2595 21.2595 21.2885 21.2885 21.3089 21.3089 25.2744 25.2744 k = 0.4531 0.5000 0.4531 ( 1582 PWs) bands (ev): -17.9791 -17.9791 -5.0757 -5.0757 -5.0243 -5.0243 -4.9654 -4.9654 -1.8346 -1.8346 -0.9246 -0.9246 -0.8855 -0.8855 1.6659 1.6659 9.7121 9.7121 9.9814 9.9814 10.0309 10.0309 10.2817 10.2817 10.3387 10.3387 13.3962 13.3962 13.4182 13.4182 13.4665 13.4665 21.2822 21.2822 21.3231 21.3231 21.3515 21.3515 25.2410 25.2410 k = 0.4453 0.5000 0.4453 ( 1586 PWs) bands (ev): -17.9805 -17.9805 -5.1055 -5.1055 -5.0359 -5.0359 -4.9566 -4.9566 -1.8153 -1.8153 -0.9110 -0.9110 -0.8586 -0.8586 1.6976 1.6976 9.6982 9.6982 9.9645 9.9645 10.0284 10.0284 10.2506 10.2506 10.3284 10.3284 13.3662 13.3662 13.3923 13.3923 13.4572 13.4572 21.3088 21.3088 21.3631 21.3631 21.4011 21.4011 25.2019 25.2019 k = 0.4375 0.5000 0.4375 ( 1586 PWs) bands (ev): -17.9820 -17.9820 -5.1391 -5.1391 -5.0488 -5.0488 -4.9466 -4.9466 -1.7938 -1.7938 -0.8954 -0.8954 -0.8281 -0.8281 1.7341 1.7341 9.6807 9.6807 9.9472 9.9472 10.0255 10.0255 10.2147 10.2147 10.3168 10.3168 13.3323 13.3323 13.3633 13.3633 13.4466 13.4466 21.3392 21.3392 21.4083 21.4083 21.4572 21.4572 25.1574 25.1574 k = 0.4297 0.5000 0.4297 ( 1586 PWs) bands (ev): -17.9837 -17.9837 -5.1762 -5.1762 -5.0628 -5.0628 -4.9352 -4.9352 -1.7704 -1.7704 -0.8779 -0.8779 -0.7942 -0.7942 1.7751 1.7751 9.6589 9.6589 9.9302 9.9302 10.0220 10.0220 10.1741 10.1741 10.3040 10.3040 13.2951 13.2951 13.3315 13.3315 13.4347 13.4347 21.3734 21.3734 21.4581 21.4581 21.5195 21.5195 25.1076 25.1076 k = 0.4219 0.5000 0.4219 ( 1586 PWs) bands (ev): -17.9856 -17.9856 -5.2166 -5.2166 -5.0777 -5.0777 -4.9225 -4.9225 -1.7454 -1.7454 -0.8585 -0.8585 -0.7572 -0.7572 1.8206 1.8206 9.6325 9.6325 9.9143 9.9143 10.0179 10.0179 10.1289 10.1289 10.2902 10.2902 13.2550 13.2550 13.2971 13.2971 13.4212 13.4212 21.4112 21.4112 21.5123 21.5123 21.5874 21.5874 25.0528 25.0528 k = 0.4141 0.5000 0.4141 ( 1582 PWs) bands (ev): -17.9876 -17.9876 -5.2599 -5.2599 -5.0933 -5.0933 -4.9085 -4.9085 -1.7189 -1.7189 -0.8373 -0.8373 -0.7172 -0.7172 1.8704 1.8704 9.6014 9.6014 9.8997 9.8997 10.0127 10.0127 10.0794 10.0794 10.2756 10.2756 13.2124 13.2124 13.2603 13.2603 13.4064 13.4064 21.4525 21.4525 21.5703 21.5703 21.6605 21.6605 24.9934 24.9934 k = 0.4062 0.5000 0.4062 ( 1578 PWs) bands (ev): -17.9899 -17.9899 -5.3059 -5.3059 -5.1095 -5.1095 -4.8933 -4.8933 -1.6914 -1.6914 -0.8143 -0.8143 -0.6747 -0.6747 1.9244 1.9244 9.5657 9.5657 9.8867 9.8867 10.0039 10.0039 10.0281 10.0281 10.2606 10.2606 13.1678 13.1678 13.2213 13.2213 13.3901 13.3901 21.4972 21.4972 21.6318 21.6318 21.7382 21.7382 24.9297 24.9297 k = 0.3984 0.5000 0.3984 ( 1582 PWs) bands (ev): -17.9924 -17.9924 -5.3542 -5.3542 -5.1261 -5.1261 -4.8769 -4.8769 -1.6629 -1.6629 -0.7896 -0.7896 -0.6297 -0.6297 1.9824 1.9824 9.5259 9.5259 9.8751 9.8751 9.9619 9.9619 10.0043 10.0043 10.2455 10.2455 13.1215 13.1215 13.1805 13.1805 13.3723 13.3723 21.5451 21.5451 21.6962 21.6962 21.8201 21.8201 24.8619 24.8619 k = 0.3906 0.5000 0.3906 ( 1582 PWs) bands (ev): -17.9950 -17.9950 -5.4046 -5.4046 -5.1428 -5.1428 -4.8592 -4.8592 -1.6337 -1.6337 -0.7633 -0.7633 -0.5827 -0.5827 2.0443 2.0443 9.4824 9.4824 9.8645 9.8645 9.8997 9.8997 9.9950 9.9950 10.2309 10.2309 13.0741 13.0741 13.1380 13.1380 13.3530 13.3530 21.5960 21.5960 21.7632 21.7632 21.9057 21.9057 24.7905 24.7905 k = 0.3828 0.5000 0.3828 ( 1578 PWs) bands (ev): -17.9978 -17.9978 -5.4568 -5.4568 -5.1595 -5.1595 -4.8403 -4.8403 -1.6041 -1.6041 -0.7355 -0.7355 -0.5338 -0.5338 2.1099 2.1099 9.4361 9.4361 9.8315 9.8315 9.8554 9.8554 9.9850 9.9850 10.2174 10.2174 13.0258 13.0258 13.0942 13.0942 13.3321 13.3321 21.6497 21.6497 21.8323 21.8323 21.9945 21.9945 24.7158 24.7158 k = 0.3750 0.5000 0.3750 ( 1578 PWs) bands (ev): -18.0008 -18.0008 -5.5106 -5.5106 -5.1760 -5.1760 -4.8203 -4.8203 -1.5740 -1.5740 -0.7064 -0.7064 -0.4834 -0.4834 2.1789 2.1789 9.3875 9.3875 9.7598 9.7598 9.8457 9.8457 9.9731 9.9731 10.2057 10.2057 12.9770 12.9770 13.0492 13.0492 13.3097 13.3097 21.7061 21.7061 21.9030 21.9030 22.0861 22.0861 24.6382 24.6382 k = 0.3672 0.5000 0.3672 ( 1582 PWs) bands (ev): -18.0039 -18.0039 -5.5657 -5.5657 -5.1921 -5.1921 -4.7991 -4.7991 -1.5438 -1.5438 -0.6760 -0.6760 -0.4318 -0.4318 2.2513 2.2513 9.3373 9.3373 9.6838 9.6838 9.8357 9.8357 9.9594 9.9594 10.1962 10.1962 12.9280 12.9280 13.0031 13.0031 13.2856 13.2856 21.7648 21.7648 21.9749 21.9749 22.1801 22.1801 24.5582 24.5582 k = 0.3594 0.5000 0.3594 ( 1570 PWs) bands (ev): -18.0072 -18.0072 -5.6218 -5.6218 -5.2078 -5.2078 -4.7768 -4.7768 -1.5135 -1.5135 -0.6444 -0.6444 -0.3792 -0.3792 2.3267 2.3267 9.2862 9.2862 9.6040 9.6040 9.8246 9.8246 9.9439 9.9439 10.1897 10.1897 12.8791 12.8791 12.9564 12.9564 13.2599 13.2599 21.8258 21.8258 22.0476 22.0476 22.2759 22.2759 24.4760 24.4760 k = 0.3516 0.5000 0.3516 ( 1578 PWs) bands (ev): -18.0106 -18.0106 -5.6789 -5.6789 -5.2228 -5.2228 -4.7534 -4.7534 -1.4831 -1.4831 -0.6117 -0.6117 -0.3261 -0.3261 2.4050 2.4050 9.2347 9.2347 9.5206 9.5206 9.8112 9.8112 9.9275 9.9275 10.1862 10.1862 12.8304 12.8304 12.9089 12.9089 13.2325 13.2325 21.8885 21.8885 22.1205 22.1205 22.3733 22.3733 24.3922 24.3922 k = 0.3438 0.5000 0.3437 ( 1578 PWs) bands (ev): -18.0142 -18.0142 -5.7365 -5.7365 -5.2371 -5.2371 -4.7290 -4.7290 -1.4529 -1.4529 -0.5781 -0.5781 -0.2728 -0.2728 2.4860 2.4860 9.1834 9.1834 9.4338 9.4338 9.7942 9.7942 9.9115 9.9115 10.1859 10.1859 12.7821 12.7821 12.8610 12.8610 13.2034 13.2034 21.9528 21.9528 22.1934 22.1934 22.4719 22.4719 24.3071 24.3071 k = 0.3359 0.5000 0.3359 ( 1578 PWs) bands (ev): -18.0179 -18.0179 -5.7946 -5.7946 -5.2504 -5.2504 -4.7035 -4.7035 -1.4227 -1.4227 -0.5437 -0.5437 -0.2195 -0.2195 2.5694 2.5694 9.1329 9.1329 9.3438 9.3438 9.7723 9.7723 9.8972 9.8972 10.1888 10.1888 12.7345 12.7345 12.8128 12.8128 13.1727 13.1727 22.0183 22.0183 22.2656 22.2656 22.5712 22.5712 24.2212 24.2212 k = 0.3281 0.5000 0.3281 ( 1566 PWs) bands (ev): -18.0218 -18.0218 -5.8530 -5.8530 -5.2628 -5.2628 -4.6770 -4.6770 -1.3927 -1.3927 -0.5086 -0.5086 -0.1666 -0.1666 2.6551 2.6551 9.0838 9.0838 9.2510 9.2510 9.7448 9.7448 9.8854 9.8854 10.1949 10.1949 12.6877 12.6877 12.7643 12.7643 13.1404 13.1404 22.0847 22.0847 22.3368 22.3368 22.6711 22.6711 24.1347 24.1347 k = 0.3203 0.5000 0.3203 ( 1566 PWs) bands (ev): -18.0258 -18.0258 -5.9115 -5.9115 -5.2741 -5.2741 -4.6497 -4.6497 -1.3630 -1.3630 -0.4728 -0.4728 -0.1144 -0.1144 2.7427 2.7427 9.0366 9.0366 9.1556 9.1556 9.7120 9.7120 9.8762 9.8762 10.2038 10.2038 12.6418 12.6418 12.7158 12.7158 13.1062 13.1062 22.1514 22.1514 22.4065 22.4065 22.7711 22.7711 24.0481 24.0481 k = 0.3125 0.5000 0.3125 ( 1558 PWs) bands (ev): -18.0298 -18.0298 -5.9699 -5.9699 -5.2843 -5.2843 -4.6214 -4.6214 -1.3335 -1.3335 -0.4366 -0.4366 -0.0633 -0.0633 2.8321 2.8321 8.9917 8.9917 9.0578 9.0578 9.6744 9.6744 9.8692 9.8692 10.2157 10.2157 12.5968 12.5968 12.6672 12.6672 13.0703 13.0703 22.2181 22.2181 22.4743 22.4743 22.8711 22.8711 23.9616 23.9616 k = 0.3047 0.5000 0.3047 ( 1564 PWs) bands (ev): -18.0340 -18.0340 -6.0282 -6.0282 -5.2932 -5.2932 -4.5923 -4.5923 -1.3042 -1.3042 -0.4000 -0.4000 -0.0135 -0.0135 2.9230 2.9230 8.9492 8.9492 8.9584 8.9584 9.6326 9.6326 9.8639 9.8639 10.2302 10.2302 12.5528 12.5528 12.6187 12.6187 13.0328 13.0328 22.2840 22.2840 22.5395 22.5395 22.9707 22.9707 23.8757 23.8757 k = 0.2969 0.5000 0.2969 ( 1564 PWs) bands (ev): -18.0383 -18.0383 -6.0861 -6.0861 -5.3009 -5.3009 -4.5624 -4.5624 -1.2753 -1.2753 -0.3631 -0.3631 0.0346 0.0346 3.0153 3.0153 8.8561 8.8561 8.9111 8.9111 9.5873 9.5873 9.8600 9.8600 10.2475 10.2475 12.5099 12.5099 12.5704 12.5704 12.9935 12.9935 22.3487 22.3487 22.6018 22.6018 23.0697 23.0697 23.7906 23.7906 k = 0.2891 0.5000 0.2891 ( 1560 PWs) bands (ev): -18.0427 -18.0427 -6.1435 -6.1435 -5.3072 -5.3072 -4.5318 -4.5318 -1.2467 -1.2467 -0.3260 -0.3260 0.0808 0.0808 3.1088 3.1088 8.7530 8.7530 8.8761 8.8761 9.5388 9.5388 9.8573 9.8573 10.2674 10.2674 12.4681 12.4681 12.5223 12.5223 12.9525 12.9525 22.4113 22.4113 22.6606 22.6606 23.1680 23.1680 23.7067 23.7067 k = 0.2812 0.5000 0.2812 ( 1560 PWs) bands (ev): -18.0472 -18.0472 -6.2004 -6.2004 -5.3122 -5.3122 -4.5004 -4.5004 -1.2185 -1.2185 -0.2889 -0.2889 0.1248 0.1248 3.2031 3.2031 8.6487 8.6487 8.8453 8.8453 9.4875 9.4875 9.8555 9.8555 10.2900 10.2900 12.4274 12.4274 12.4745 12.4745 12.9098 12.9098 22.4711 22.4711 22.7154 22.7154 23.2653 23.2653 23.6242 23.6242 k = 0.2734 0.5000 0.2734 ( 1564 PWs) bands (ev): -18.0517 -18.0517 -6.2567 -6.2567 -5.3157 -5.3157 -4.4685 -4.4685 -1.1906 -1.1906 -0.2518 -0.2518 0.1664 0.1664 3.2982 3.2982 8.5434 8.5434 8.8189 8.8189 9.4335 9.4335 9.8546 9.8546 10.3151 10.3151 12.3877 12.3877 12.4271 12.4271 12.8654 12.8654 22.5272 22.5272 22.7659 22.7659 23.3612 23.3612 23.5435 23.5435 k = 0.2656 0.5000 0.2656 ( 1572 PWs) bands (ev): -18.0563 -18.0563 -6.3121 -6.3121 -5.3179 -5.3179 -4.4359 -4.4359 -1.1632 -1.1632 -0.2150 -0.2150 0.2054 0.2054 3.3939 3.3939 8.4374 8.4374 8.7974 8.7974 9.3772 9.3772 9.8545 9.8545 10.3428 10.3428 12.3490 12.3490 12.3803 12.3803 12.8194 12.8194 22.5784 22.5784 22.8114 22.8114 23.4492 23.4492 23.4714 23.4714 k = 0.2578 0.5000 0.2578 ( 1568 PWs) bands (ev): -18.0609 -18.0609 -6.3667 -6.3667 -5.3186 -5.3186 -4.4029 -4.4029 -1.1363 -1.1363 -0.1784 -0.1784 0.2417 0.2417 3.4899 3.4899 8.3311 8.3311 8.7811 8.7811 9.3185 9.3185 9.8554 9.8554 10.3730 10.3730 12.3111 12.3111 12.3343 12.3343 12.7719 12.7719 22.6240 22.6240 22.8517 22.8517 23.3861 23.3861 23.5511 23.5511 k = 0.2500 0.5000 0.2500 ( 1568 PWs) bands (ev): -18.0656 -18.0656 -6.4203 -6.4203 -5.3180 -5.3180 -4.3694 -4.3694 -1.1098 -1.1098 -0.1423 -0.1423 0.2752 0.2752 3.5862 3.5862 8.2247 8.2247 8.7700 8.7700 9.2578 9.2578 9.8570 9.8570 10.4057 10.4057 12.2730 12.2730 12.2899 12.2899 12.7228 12.7228 22.6628 22.6628 22.8865 22.8865 23.3118 23.3118 23.6429 23.6429 k = 0.2422 0.5000 0.2422 ( 1568 PWs) bands (ev): -18.0703 -18.0703 -6.4729 -6.4729 -5.3159 -5.3159 -4.3355 -4.3355 -1.0840 -1.0840 -0.1069 -0.1069 0.3060 0.3060 3.6825 3.6825 8.1184 8.1184 8.7645 8.7645 9.1949 9.1949 9.8596 9.8596 10.4408 10.4408 12.2330 12.2330 12.2492 12.2492 12.6721 12.6721 22.6941 22.6941 22.9156 22.9156 23.2397 23.2397 23.7333 23.7333 k = 0.2344 0.5000 0.2344 ( 1568 PWs) bands (ev): -18.0750 -18.0750 -6.5244 -6.5244 -5.3124 -5.3124 -4.3013 -4.3013 -1.0587 -1.0587 -0.0722 -0.0722 0.3339 0.3339 3.7787 3.7787 8.0126 8.0126 8.7647 8.7647 9.1302 9.1302 9.8630 9.8630 10.4783 10.4783 12.1900 12.1900 12.2129 12.2129 12.6201 12.6201 22.7173 22.7173 22.9387 22.9387 23.1703 23.1703 23.8218 23.8218 k = 0.2266 0.5000 0.2266 ( 1570 PWs) bands (ev): -18.0797 -18.0797 -6.5748 -6.5748 -5.3076 -5.3076 -4.2669 -4.2669 -1.0342 -1.0342 -0.0386 -0.0386 0.3591 0.3591 3.8747 3.8747 7.9074 7.9074 8.7705 8.7705 9.0637 9.0637 9.8674 9.8674 10.5182 10.5182 12.1460 12.1460 12.1794 12.1794 12.5667 12.5667 22.7323 22.7323 22.9556 22.9556 23.1043 23.1043 23.9084 23.9084 k = 0.2188 0.5000 0.2187 ( 1562 PWs) bands (ev): -18.0844 -18.0844 -6.6239 -6.6239 -5.3015 -5.3015 -4.2323 -4.2323 -1.0103 -1.0103 -0.0062 -0.0062 0.3818 0.3818 3.9703 3.9703 7.8031 7.8031 8.7821 8.7821 8.9955 8.9955 9.8729 9.8729 10.5603 10.5603 12.1019 12.1019 12.1476 12.1476 12.5120 12.5120 22.7393 22.7393 22.9646 22.9646 23.0436 23.0436 23.9920 23.9920 k = 0.2109 0.5000 0.2109 ( 1562 PWs) bands (ev): -18.0891 -18.0891 -6.6717 -6.6717 -5.2941 -5.2941 -4.1977 -4.1977 -0.9873 -0.9873 0.0246 0.0246 0.4022 0.4022 4.0655 4.0655 7.7001 7.7001 8.7992 8.7992 8.9259 8.9259 9.8793 9.8793 10.6045 10.6045 12.0579 12.0579 12.1171 12.1171 12.4561 12.4561 22.7390 22.7390 22.9533 22.9533 23.0011 23.0011 24.0661 24.0661 k = 0.2031 0.5000 0.2031 ( 1572 PWs) bands (ev): -18.0937 -18.0937 -6.7181 -6.7181 -5.2856 -5.2856 -4.1631 -4.1631 -0.9652 -0.9652 0.0535 0.0535 0.4208 0.4208 4.1602 4.1602 7.5984 7.5984 8.8197 8.8197 8.8570 8.8570 9.8868 9.8868 10.6507 10.6507 12.0144 12.0144 12.0878 12.0878 12.3991 12.3991 22.7321 22.7321 22.9073 22.9073 22.9914 22.9914 24.1134 24.1134 k = 0.1953 0.5000 0.1953 ( 1572 PWs) bands (ev): -18.0983 -18.0983 -6.7632 -6.7632 -5.2758 -5.2758 -4.1286 -4.1286 -0.9440 -0.9440 0.0802 0.0802 0.4378 0.4378 4.2542 4.2542 7.4983 7.4983 8.7785 8.7785 8.8539 8.8539 9.8954 9.8954 10.6988 10.6988 11.9712 11.9712 12.0598 12.0598 12.3411 12.3411 22.7197 22.7197 22.8539 22.8539 22.9880 22.9880 24.1563 24.1563 k = 0.1875 0.5000 0.1875 ( 1572 PWs) bands (ev): -18.1028 -18.1028 -6.8068 -6.8068 -5.2651 -5.2651 -4.0943 -4.0943 -0.9239 -0.9239 0.1044 0.1044 0.4538 0.4538 4.3475 4.3475 7.4001 7.4001 8.7052 8.7052 8.8869 8.8869 9.9052 9.9052 10.7485 10.7485 11.9284 11.9284 12.0328 12.0328 12.2822 12.2822 22.7028 22.7028 22.8016 22.8016 22.9828 22.9828 24.2027 24.2027 k = 0.1797 0.5000 0.1797 ( 1572 PWs) bands (ev): -18.1073 -18.1073 -6.8489 -6.8489 -5.2533 -5.2533 -4.0603 -4.0603 -0.9049 -0.9049 0.1256 0.1256 0.4692 0.4692 4.4401 4.4401 7.3040 7.3040 8.6298 8.6298 8.9259 8.9259 9.9162 9.9162 10.7998 10.7998 11.8860 11.8860 12.0070 12.0070 12.2226 12.2226 22.6823 22.6823 22.7516 22.7516 22.9752 22.9752 24.2515 24.2515 k = 0.1719 0.5000 0.1719 ( 1568 PWs) bands (ev): -18.1117 -18.1117 -6.8895 -6.8895 -5.2407 -5.2407 -4.0266 -4.0266 -0.8871 -0.8871 0.1436 0.1436 0.4846 0.4846 4.5319 4.5319 7.2101 7.2101 8.5531 8.5531 8.9698 8.9698 9.9284 9.9284 10.8524 10.8524 11.8440 11.8440 11.9823 11.9823 12.1623 12.1623 22.6591 22.6591 22.7042 22.7042 22.9653 22.9653 24.2881 24.2881 k = 0.1641 0.5000 0.1641 ( 1568 PWs) bands (ev): -18.1159 -18.1159 -6.9285 -6.9285 -5.2272 -5.2272 -3.9935 -3.9935 -0.8706 -0.8706 0.1582 0.1582 0.5004 0.5004 4.6228 4.6228 7.1188 7.1188 8.4754 8.4754 9.0183 9.0183 9.9418 9.9418 10.9060 10.9060 11.8024 11.8024 11.9587 11.9587 12.1015 12.1015 22.6339 22.6339 22.6596 22.6596 22.9534 22.9534 24.2337 24.2337 k = 0.1562 0.5000 0.1562 ( 1576 PWs) bands (ev): -18.1201 -18.1201 -6.9659 -6.9659 -5.2131 -5.2131 -3.9609 -3.9609 -0.8554 -0.8554 0.1692 0.1692 0.5169 0.5169 4.7129 4.7129 7.0301 7.0301 8.3967 8.3967 9.0710 9.0710 9.9565 9.9565 10.9605 10.9605 11.7611 11.7611 11.9362 11.9362 12.0404 12.0404 22.6072 22.6072 22.6176 22.6176 22.9400 22.9400 24.1520 24.1520 k = 0.1484 0.5000 0.1484 ( 1576 PWs) bands (ev): -18.1242 -18.1242 -7.0017 -7.0017 -5.1984 -5.1984 -3.9291 -3.9291 -0.8417 -0.8417 0.1767 0.1767 0.5342 0.5342 4.8021 4.8021 6.9443 6.9443 8.3173 8.3173 9.1274 9.1274 9.9724 9.9724 11.0154 11.0154 11.7201 11.7201 11.9148 11.9148 11.9791 11.9791 22.5783 22.5783 22.5795 22.5795 22.9254 22.9254 24.0625 24.0625 k = 0.1406 0.5000 0.1406 ( 1584 PWs) bands (ev): -18.1281 -18.1281 -7.0358 -7.0358 -5.1832 -5.1832 -3.8980 -3.8980 -0.8294 -0.8294 0.1811 0.1811 0.5523 0.5523 4.8903 4.8903 6.8616 6.8616 8.2371 8.2371 9.1871 9.1871 9.9896 9.9896 11.0706 11.0706 11.6794 11.6794 11.8945 11.8945 11.9178 11.9178 22.5417 22.5417 22.5511 22.5511 22.9100 22.9100 23.9678 23.9678 k = 0.1328 0.5000 0.1328 ( 1584 PWs) bands (ev): -18.1319 -18.1319 -7.0681 -7.0681 -5.1677 -5.1677 -3.8678 -3.8678 -0.8186 -0.8186 0.1827 0.1827 0.5710 0.5710 4.9776 4.9776 6.7822 6.7822 8.1565 8.1565 9.2497 9.2497 10.0080 10.0080 11.1257 11.1257 11.6389 11.6389 11.8565 11.8565 11.8754 11.8754 22.5077 22.5077 22.5225 22.5225 22.8940 22.8940 23.8697 23.8697 k = 0.1250 0.5000 0.1250 ( 1580 PWs) bands (ev): -18.1355 -18.1355 -7.0988 -7.0988 -5.1521 -5.1521 -3.8387 -3.8387 -0.8094 -0.8094 0.1819 0.1819 0.5902 0.5902 5.0639 5.0639 6.7062 6.7062 8.0755 8.0755 9.3147 9.3147 10.0276 10.0276 11.1804 11.1804 11.5986 11.5986 11.7958 11.7958 11.8572 11.8572 22.4762 22.4762 22.4939 22.4939 22.8777 22.8777 23.7697 23.7697 k = 0.1172 0.5000 0.1172 ( 1584 PWs) bands (ev): -18.1390 -18.1390 -7.1277 -7.1277 -5.1363 -5.1363 -3.8106 -3.8106 -0.8016 -0.8016 0.1793 0.1793 0.6096 0.6096 5.1491 5.1491 6.6339 6.6339 7.9943 7.9943 9.3816 9.3816 10.0485 10.0485 11.2343 11.2343 11.5584 11.5584 11.7356 11.7356 11.8401 11.8401 22.4472 22.4472 22.4655 22.4655 22.8613 22.8613 23.6692 23.6692 k = 0.1094 0.5000 0.1094 ( 1584 PWs) bands (ev): -18.1423 -18.1423 -7.1549 -7.1549 -5.1207 -5.1207 -3.7838 -3.7838 -0.7954 -0.7954 0.1754 0.1754 0.6289 0.6289 5.2333 5.2333 6.5653 6.5653 7.9132 7.9132 9.4498 9.4498 10.0704 10.0704 11.2871 11.2871 11.5184 11.5184 11.6762 11.6762 11.8242 11.8242 22.4205 22.4205 22.4375 22.4375 22.8450 22.8450 23.5696 23.5696 k = 0.1016 0.5000 0.1016 ( 1576 PWs) bands (ev): -18.1454 -18.1454 -7.1803 -7.1803 -5.1053 -5.1053 -3.7583 -3.7583 -0.7905 -0.7905 0.1705 0.1705 0.6477 0.6477 5.3163 5.3163 6.5007 6.5007 7.8323 7.8323 9.5187 9.5187 10.0934 10.0934 11.3383 11.3383 11.4786 11.4786 11.6181 11.6181 11.8094 11.8094 22.3961 22.3961 22.4101 22.4101 22.8290 22.8290 23.4719 23.4719 k = 0.0938 0.5000 0.0937 ( 1578 PWs) bands (ev): -18.1483 -18.1483 -7.2038 -7.2038 -5.0902 -5.0902 -3.7342 -3.7342 -0.7871 -0.7871 0.1650 0.1650 0.6660 0.6660 5.3980 5.3980 6.4402 6.4402 7.7519 7.7519 9.5878 9.5878 10.1173 10.1173 11.3870 11.3870 11.4394 11.4394 11.5614 11.5614 11.7956 11.7956 22.3740 22.3740 22.3836 22.3836 22.8134 22.8134 23.3775 23.3775 k = 0.0859 0.5000 0.0859 ( 1578 PWs) bands (ev): -18.1510 -18.1510 -7.2255 -7.2255 -5.0757 -5.0757 -3.7116 -3.7116 -0.7849 -0.7849 0.1593 0.1593 0.6835 0.6835 5.4783 5.4783 6.3840 6.3840 7.6722 7.6722 9.6565 9.6565 10.1419 10.1419 11.3969 11.3969 11.4362 11.4362 11.5069 11.5069 11.7830 11.7830 22.3539 22.3539 22.3581 22.3581 22.7982 22.7982 23.2873 23.2873 k = 0.0781 0.5000 0.0781 ( 1578 PWs) bands (ev): -18.1535 -18.1535 -7.2454 -7.2454 -5.0619 -5.0619 -3.6906 -3.6906 -0.7837 -0.7837 0.1537 0.1537 0.7000 0.7000 5.5569 5.5569 6.3322 6.3322 7.5936 7.5936 9.7241 9.7241 10.1671 10.1671 11.3580 11.3580 11.4511 11.4511 11.4829 11.4829 11.7714 11.7714 22.3336 22.3336 22.3361 22.3361 22.7835 22.7835 23.2023 23.2023 k = 0.0703 0.5000 0.0703 ( 1578 PWs) bands (ev): -18.1558 -18.1558 -7.2635 -7.2635 -5.0488 -5.0488 -3.6713 -3.6713 -0.7835 -0.7835 0.1483 0.1483 0.7153 0.7153 5.6335 5.6335 6.2848 6.2848 7.5167 7.5167 9.7899 9.7899 10.1926 10.1926 11.3184 11.3184 11.4028 11.4028 11.5228 11.5228 11.7610 11.7610 22.3108 22.3108 22.3201 22.3201 22.7692 22.7692 23.1236 23.1236 k = 0.0625 0.5000 0.0625 ( 1582 PWs) bands (ev): -18.1579 -18.1579 -7.2796 -7.2796 -5.0367 -5.0367 -3.6538 -3.6538 -0.7841 -0.7841 0.1432 0.1432 0.7293 0.7293 5.7077 5.7077 6.2422 6.2422 7.4418 7.4418 9.8532 9.8532 10.2181 10.2181 11.2790 11.2790 11.3564 11.3564 11.5608 11.5608 11.7518 11.7518 22.2895 22.2895 22.3060 22.3060 22.7553 22.7553 23.0520 23.0520 k = 0.0547 0.5000 0.0547 ( 1574 PWs) bands (ev): -18.1597 -18.1597 -7.2939 -7.2939 -5.0257 -5.0257 -3.6382 -3.6382 -0.7852 -0.7852 0.1387 0.1387 0.7419 0.7419 5.7788 5.7788 6.2042 6.2042 7.3698 7.3698 9.9130 9.9130 10.2432 10.2432 11.2403 11.2403 11.3136 11.3136 11.5953 11.5953 11.7436 11.7436 22.2702 22.2702 22.2937 22.2937 22.7415 22.7415 22.9885 22.9885 k = 0.0469 0.5000 0.0469 ( 1578 PWs) bands (ev): -18.1613 -18.1613 -7.3063 -7.3063 -5.0159 -5.0159 -3.6245 -3.6245 -0.7867 -0.7867 0.1347 0.1347 0.7530 0.7530 5.8461 5.8461 6.1712 6.1712 7.3016 7.3016 9.9686 9.9686 10.2673 10.2673 11.2029 11.2029 11.2749 11.2749 11.6258 11.6258 11.7367 11.7367 22.2529 22.2529 22.2832 22.2832 22.7275 22.7275 22.9341 22.9341 k = 0.0391 0.5000 0.0391 ( 1578 PWs) bands (ev): -18.1627 -18.1627 -7.3168 -7.3168 -5.0074 -5.0074 -3.6128 -3.6128 -0.7883 -0.7883 0.1314 0.1314 0.7626 0.7626 5.9083 5.9083 6.1430 6.1430 7.2384 7.2384 10.0187 10.0187 10.2899 10.2899 11.1680 11.1680 11.2407 11.2407 11.6519 11.6519 11.7311 11.7311 22.2378 22.2378 22.2744 22.2744 22.7134 22.7134 22.8894 22.8894 k = 0.0312 0.5000 0.0312 ( 1578 PWs) bands (ev): -18.1638 -18.1638 -7.3255 -7.3255 -5.0003 -5.0003 -3.6031 -3.6031 -0.7899 -0.7899 0.1286 0.1286 0.7705 0.7705 5.9640 5.9640 6.1199 6.1199 7.1818 7.1818 10.0623 10.0623 10.3101 10.3101 11.1368 11.1368 11.2114 11.2114 11.6732 11.6732 11.7269 11.7269 22.2253 22.2253 22.2673 22.2673 22.6992 22.6992 22.8548 22.8548 k = 0.0234 0.5000 0.0234 ( 1578 PWs) bands (ev): -18.1647 -18.1647 -7.3322 -7.3322 -4.9947 -4.9947 -3.5956 -3.5956 -0.7913 -0.7913 0.1264 0.1264 0.7767 0.7767 6.0112 6.0112 6.1019 6.1019 7.1338 7.1338 10.0981 10.0981 10.3272 10.3272 11.1105 11.1105 11.1876 11.1876 11.6891 11.6891 11.7246 11.7246 22.2153 22.2153 22.2618 22.2618 22.6857 22.6857 22.8298 22.8298 k = 0.0156 0.5000 0.0156 ( 1570 PWs) bands (ev): -18.1653 -18.1653 -7.3369 -7.3369 -4.9906 -4.9906 -3.5901 -3.5901 -0.7924 -0.7924 0.1249 0.1249 0.7811 0.7811 6.0475 6.0475 6.0890 6.0890 7.0969 7.0969 10.1248 10.1248 10.3402 10.3402 11.0906 11.0906 11.1699 11.1699 11.6990 11.6990 11.7245 11.7245 22.2081 22.2081 22.2579 22.2579 22.6744 22.6744 22.8135 22.8135 k = 0.0078 0.5000 0.0078 ( 1562 PWs) bands (ev): -18.1657 -18.1657 -7.3398 -7.3398 -4.9882 -4.9882 -3.5869 -3.5869 -0.7931 -0.7931 0.1240 0.1240 0.7838 0.7838 6.0704 6.0704 6.0814 6.0814 7.0735 7.0735 10.1414 10.1414 10.3485 10.3485 11.0781 11.0781 11.1590 11.1590 11.7035 11.7035 11.7260 11.7260 22.2039 22.2039 22.2555 22.2555 22.6669 22.6669 22.8043 22.8043 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -18.1658 -18.1658 -7.3407 -7.3407 -4.9873 -4.9873 -3.5858 -3.5858 -0.7933 -0.7933 0.1237 0.1237 0.7847 0.7847 6.0769 6.0769 6.0802 6.0802 7.0655 7.0655 10.1470 10.1470 10.3513 10.3513 11.0739 11.0739 11.1553 11.1553 11.7047 11.7047 11.7269 11.7269 22.2024 22.2024 22.2548 22.2548 22.6643 22.6643 22.8013 22.8013 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -18.0588 -18.0588 -5.6650 -5.6650 -5.5975 -5.5975 -5.5373 -5.5373 -0.6017 -0.6017 0.3984 0.3984 0.4420 0.4420 4.5144 4.5144 6.9599 6.9599 7.6942 7.6942 9.9270 9.9270 9.9291 9.9291 10.3297 10.3297 11.4804 11.4804 11.5545 11.5545 13.3420 13.3420 23.1732 23.1732 23.2731 23.2731 24.8031 24.8031 24.8448 24.8448 k = 0.5000 0.5000 0.0111 ( 1596 PWs) bands (ev): -18.0587 -18.0587 -5.6643 -5.6643 -5.5969 -5.5969 -5.5367 -5.5367 -0.6033 -0.6033 0.3965 0.3965 0.4403 0.4403 4.5068 4.5068 6.9679 6.9679 7.6971 7.6971 9.9266 9.9266 9.9293 9.9293 10.3297 10.3297 11.4829 11.4829 11.5567 11.5567 13.3422 13.3422 23.1749 23.1749 23.2720 23.2720 24.7807 24.7807 24.8166 24.8166 k = 0.5000 0.5000 0.0222 ( 1596 PWs) bands (ev): -18.0584 -18.0584 -5.6624 -5.6624 -5.5951 -5.5951 -5.5350 -5.5350 -0.6081 -0.6081 0.3908 0.3908 0.4352 0.4352 4.4846 4.4846 6.9916 6.9916 7.7061 7.7061 9.9256 9.9256 9.9298 9.9298 10.3299 10.3299 11.4905 11.4905 11.5632 11.5632 13.3427 13.3427 23.1801 23.1801 23.2684 23.2684 24.7245 24.7245 24.7516 24.7516 k = 0.5000 0.5000 0.0333 ( 1596 PWs) bands (ev): -18.0579 -18.0579 -5.6592 -5.6592 -5.5921 -5.5921 -5.5321 -5.5321 -0.6161 -0.6161 0.3813 0.3813 0.4267 0.4267 4.4485 4.4485 7.0301 7.0301 7.7210 7.7210 9.9240 9.9240 9.9307 9.9307 10.3301 10.3301 11.5031 11.5031 11.5741 11.5741 13.3436 13.3436 23.1887 23.1887 23.2623 23.2623 24.6502 24.6502 24.6708 24.6708 k = 0.5000 0.5000 0.0444 ( 1604 PWs) bands (ev): -18.0572 -18.0572 -5.6546 -5.6546 -5.5879 -5.5879 -5.5281 -5.5281 -0.6272 -0.6272 0.3682 0.3682 0.4148 0.4148 4.3999 4.3999 7.0820 7.0820 7.7417 7.7417 9.9219 9.9219 9.9319 9.9319 10.3304 10.3304 11.5206 11.5206 11.5892 11.5892 13.3447 13.3447 23.2008 23.2008 23.2536 23.2536 24.5660 24.5660 24.5820 24.5820 k = 0.5000 0.5000 0.0556 ( 1596 PWs) bands (ev): -18.0564 -18.0564 -5.6488 -5.6488 -5.5825 -5.5825 -5.5230 -5.5230 -0.6414 -0.6414 0.3515 0.3515 0.3997 0.3997 4.3403 4.3403 7.1459 7.1459 7.7680 7.7680 9.9192 9.9192 9.9334 9.9334 10.3308 10.3308 11.5428 11.5428 11.6086 11.6086 13.3463 13.3463 23.2163 23.2163 23.2420 23.2420 24.4756 24.4756 24.4882 24.4882 k = 0.5000 0.5000 0.0667 ( 1596 PWs) bands (ev): -18.0553 -18.0553 -5.6418 -5.6418 -5.5759 -5.5759 -5.5168 -5.5168 -0.6585 -0.6585 0.3313 0.3313 0.3814 0.3814 4.2713 4.2713 7.2201 7.2201 7.7998 7.7998 9.9160 9.9160 9.9352 9.9352 10.3313 10.3313 11.5697 11.5697 11.6321 11.6321 13.3482 13.3482 23.2272 23.2272 23.2351 23.2351 24.3807 24.3807 24.3907 24.3907 k = 0.5000 0.5000 0.0778 ( 1588 PWs) bands (ev): -18.0540 -18.0540 -5.6335 -5.6335 -5.5682 -5.5682 -5.5094 -5.5094 -0.6785 -0.6785 0.3078 0.3078 0.3600 0.3600 4.1946 4.1946 7.3030 7.3030 7.8369 7.8369 9.9125 9.9125 9.9373 9.9373 10.3319 10.3319 11.6011 11.6011 11.6597 11.6597 13.3504 13.3504 23.2088 23.2088 23.2574 23.2574 24.2825 24.2825 24.2903 24.2903 k = 0.5000 0.5000 0.0889 ( 1596 PWs) bands (ev): -18.0526 -18.0526 -5.6240 -5.6240 -5.5594 -5.5594 -5.5010 -5.5010 -0.7013 -0.7013 0.2812 0.2812 0.3357 0.3357 4.1115 4.1115 7.3931 7.3931 7.8790 7.8790 9.9088 9.9088 9.9397 9.9397 10.3325 10.3325 11.6366 11.6366 11.6911 11.6911 13.3529 13.3529 23.1866 23.1866 23.2830 23.2830 24.1814 24.1814 24.1874 24.1874 k = 0.5000 0.5000 0.1000 ( 1600 PWs) bands (ev): -18.0510 -18.0510 -5.6132 -5.6132 -5.5494 -5.5494 -5.4916 -5.4916 -0.7267 -0.7267 0.2517 0.2517 0.3084 0.3084 4.0233 4.0233 7.4891 7.4891 7.9258 7.9258 9.9048 9.9048 9.9423 9.9423 10.3333 10.3333 11.6761 11.6761 11.7264 11.7264 13.3557 13.3557 23.1602 23.1602 23.3120 23.3120 24.0779 24.0779 24.0824 24.0824 k = 0.5000 0.5000 0.1111 ( 1600 PWs) bands (ev): -18.0492 -18.0492 -5.6013 -5.6013 -5.5384 -5.5384 -5.4812 -5.4812 -0.7546 -0.7546 0.2194 0.2194 0.2785 0.2785 3.9311 3.9311 7.5900 7.5900 7.9771 7.9771 9.9007 9.9007 9.9451 9.9451 10.3341 10.3341 11.7195 11.7195 11.7652 11.7652 13.3588 13.3588 23.1292 23.1292 23.3443 23.3443 23.9726 23.9726 23.9757 23.9757 k = 0.5000 0.5000 0.1222 ( 1584 PWs) bands (ev): -18.0473 -18.0473 -5.5883 -5.5883 -5.5263 -5.5263 -5.4698 -5.4698 -0.7848 -0.7848 0.1846 0.1846 0.2460 0.2460 3.8360 3.8360 7.6947 7.6947 8.0325 8.0325 9.8966 9.8966 9.9481 9.9481 10.3350 10.3350 11.7663 11.7663 11.8076 11.8076 13.3622 13.3622 23.0935 23.0935 23.3798 23.3798 23.8657 23.8657 23.8678 23.8678 k = 0.5000 0.5000 0.1333 ( 1584 PWs) bands (ev): -18.0452 -18.0452 -5.5741 -5.5741 -5.5132 -5.5132 -5.4574 -5.4574 -0.8172 -0.8172 0.1475 0.1475 0.2111 0.2111 3.7387 3.7387 7.8024 7.8024 8.0916 8.0916 9.8924 9.8924 9.9513 9.9513 10.3359 10.3359 11.8165 11.8165 11.8533 11.8533 13.3658 13.3658 23.0528 23.0528 23.4183 23.4183 23.7575 23.7575 23.7590 23.7590 k = 0.5000 0.5000 0.1444 ( 1576 PWs) bands (ev): -18.0430 -18.0430 -5.5589 -5.5589 -5.4992 -5.4992 -5.4442 -5.4442 -0.8516 -0.8516 0.1083 0.1083 0.1740 0.1740 3.6398 3.6398 7.9124 7.9124 8.1543 8.1543 9.8884 9.8884 9.9546 9.9546 10.3370 10.3370 11.8697 11.8697 11.9020 11.9020 13.3697 13.3697 23.0071 23.0071 23.4591 23.4591 23.6484 23.6484 23.6503 23.6503 k = 0.5000 0.5000 0.1556 ( 1576 PWs) bands (ev): -18.0407 -18.0407 -5.5426 -5.5426 -5.4842 -5.4842 -5.4301 -5.4301 -0.8878 -0.8878 0.0673 0.0673 0.1348 0.1348 3.5401 3.5401 8.0239 8.0239 8.2200 8.2200 9.8846 9.8846 9.9580 9.9580 10.3380 10.3380 11.9256 11.9256 11.9537 11.9537 13.3738 13.3738 22.9565 22.9565 23.4933 23.4933 23.5386 23.5386 23.5507 23.5507 k = 0.5000 0.5000 0.1667 ( 1576 PWs) bands (ev): -18.0382 -18.0382 -5.5253 -5.5253 -5.4683 -5.4683 -5.4152 -5.4152 -0.9257 -0.9257 0.0247 0.0247 0.0938 0.0938 3.4400 3.4400 8.1365 8.1365 8.2884 8.2884 9.8809 9.8809 9.9616 9.9616 10.3392 10.3392 11.9841 11.9841 12.0080 12.0080 13.3781 13.3781 22.9010 22.9010 23.4203 23.4203 23.4283 23.4283 23.5611 23.5611 k = 0.5000 0.5000 0.1778 ( 1576 PWs) bands (ev): -18.0357 -18.0357 -5.5071 -5.5071 -5.4516 -5.4516 -5.3996 -5.3996 -0.9650 -0.9650 -0.0192 -0.0192 0.0511 0.0511 3.3400 3.3400 8.2497 8.2497 8.3591 8.3591 9.8775 9.8775 9.9652 9.9652 10.3403 10.3403 12.0448 12.0448 12.0647 12.0647 13.3826 13.3826 22.8409 22.8409 23.3115 23.3115 23.3178 23.3178 23.6103 23.6103 k = 0.5000 0.5000 0.1889 ( 1576 PWs) bands (ev): -18.0330 -18.0330 -5.4880 -5.4880 -5.4341 -5.4341 -5.3833 -5.3833 -1.0055 -1.0055 -0.0643 -0.0643 0.0070 0.0070 3.2405 3.2405 8.3630 8.3630 8.4318 8.4318 9.8743 9.8743 9.9688 9.9688 10.3415 10.3415 12.1074 12.1074 12.1237 12.1237 13.3872 13.3872 22.7767 22.7767 23.2012 23.2012 23.2074 23.2074 23.6643 23.6643 k = 0.5000 0.5000 0.2000 ( 1580 PWs) bands (ev): -18.0303 -18.0303 -5.4681 -5.4681 -5.4159 -5.4159 -5.3664 -5.3664 -1.0471 -1.0471 -0.1103 -0.1103 -0.0384 -0.0384 3.1417 3.1417 8.4760 8.4760 8.5061 8.5061 9.8715 9.8715 9.9725 9.9725 10.3428 10.3428 12.1718 12.1718 12.1845 12.1845 13.3920 13.3920 22.7088 22.7088 23.0909 23.0909 23.0974 23.0974 23.7215 23.7215 k = 0.5000 0.5000 0.2111 ( 1580 PWs) bands (ev): -18.0275 -18.0275 -5.4474 -5.4474 -5.3970 -5.3970 -5.3489 -5.3489 -1.0896 -1.0896 -0.1569 -0.1569 -0.0848 -0.0848 3.0441 3.0441 8.5815 8.5815 8.5884 8.5884 9.8690 9.8690 9.9763 9.9763 10.3441 10.3441 12.2376 12.2376 12.2471 12.2471 13.3969 13.3969 22.6376 22.6376 22.9811 22.9811 22.9880 22.9880 23.7817 23.7817 k = 0.5000 0.5000 0.2222 ( 1580 PWs) bands (ev): -18.0247 -18.0247 -5.4261 -5.4261 -5.3775 -5.3775 -5.3309 -5.3309 -1.1328 -1.1328 -0.2039 -0.2039 -0.1321 -0.1321 2.9479 2.9479 8.6577 8.6577 8.6998 8.6998 9.8668 9.8668 9.9800 9.9800 10.3454 10.3454 12.3045 12.3045 12.3110 12.3110 13.4019 13.4019 22.5638 22.5638 22.8722 22.8722 22.8794 22.8794 23.8446 23.8446 k = 0.5000 0.5000 0.2333 ( 1588 PWs) bands (ev): -18.0218 -18.0218 -5.4041 -5.4041 -5.3576 -5.3576 -5.3126 -5.3126 -1.1765 -1.1765 -0.2511 -0.2511 -0.1800 -0.1800 2.8534 2.8534 8.7343 8.7343 8.8099 8.8099 9.8651 9.8651 9.9837 9.9837 10.3466 10.3466 12.3723 12.3723 12.3761 12.3761 13.4070 13.4070 22.4878 22.4878 22.7645 22.7645 22.7720 22.7720 23.9102 23.9102 k = 0.5000 0.5000 0.2444 ( 1596 PWs) bands (ev): -18.0189 -18.0189 -5.3816 -5.3816 -5.3372 -5.3372 -5.2939 -5.2939 -1.2204 -1.2204 -0.2983 -0.2983 -0.2282 -0.2282 2.7608 2.7608 8.8109 8.8109 8.9184 8.9184 9.8637 9.8637 9.9874 9.9874 10.3479 10.3479 12.4406 12.4406 12.4420 12.4420 13.4121 13.4121 22.4103 22.4103 22.6581 22.6581 22.6659 22.6659 23.9781 23.9781 k = 0.5000 0.5000 0.2556 ( 1596 PWs) bands (ev): -18.0160 -18.0160 -5.3586 -5.3586 -5.3164 -5.3164 -5.2750 -5.2750 -1.2645 -1.2645 -0.3452 -0.3452 -0.2767 -0.2767 2.6704 2.6704 8.8872 8.8872 9.0250 9.0250 9.8628 9.8628 9.9911 9.9911 10.3493 10.3493 12.5084 12.5084 12.5093 12.5093 13.4173 13.4173 22.3318 22.3318 22.5534 22.5534 22.5615 22.5615 24.0483 24.0483 k = 0.5000 0.5000 0.2667 ( 1592 PWs) bands (ev): -18.0131 -18.0131 -5.3353 -5.3353 -5.2954 -5.2954 -5.2559 -5.2559 -1.3085 -1.3085 -0.3917 -0.3917 -0.3251 -0.3251 2.5824 2.5824 8.9627 8.9627 9.1294 9.1294 9.8624 9.8624 9.9947 9.9947 10.3506 10.3506 12.5751 12.5751 12.5780 12.5780 13.4224 13.4224 22.2528 22.2528 22.4507 22.4507 22.4589 22.4589 24.1205 24.1205 k = 0.5000 0.5000 0.2778 ( 1592 PWs) bands (ev): -18.0102 -18.0102 -5.3117 -5.3117 -5.2743 -5.2743 -5.2367 -5.2367 -1.3522 -1.3522 -0.4375 -0.4375 -0.3732 -0.3732 2.4969 2.4969 9.0370 9.0370 9.2313 9.2313 9.8624 9.8624 9.9982 9.9982 10.3519 10.3519 12.6417 12.6417 12.6464 12.6464 13.4276 13.4276 22.1738 22.1738 22.3502 22.3502 22.3585 22.3585 24.1946 24.1946 k = 0.5000 0.5000 0.2889 ( 1592 PWs) bands (ev): -18.0074 -18.0074 -5.2880 -5.2880 -5.2531 -5.2531 -5.2176 -5.2176 -1.3955 -1.3955 -0.4824 -0.4824 -0.4209 -0.4209 2.4141 2.4141 9.1097 9.1097 9.3305 9.3305 9.8630 9.8630 10.0017 10.0017 10.3533 10.3533 12.7080 12.7080 12.7142 12.7142 13.4327 13.4327 22.0954 22.0954 22.2521 22.2521 22.2605 22.2605 24.2701 24.2701 k = 0.5000 0.5000 0.3000 ( 1572 PWs) bands (ev): -18.0046 -18.0046 -5.2643 -5.2643 -5.2319 -5.2319 -5.1986 -5.1986 -1.4381 -1.4381 -0.5262 -0.5262 -0.4678 -0.4678 2.3344 2.3344 9.1804 9.1804 9.4267 9.4267 9.8643 9.8643 10.0051 10.0051 10.3546 10.3546 12.7736 12.7736 12.7811 12.7811 13.4377 13.4377 22.0180 22.0180 22.1567 22.1567 22.1652 22.1652 24.3470 24.3470 k = 0.5000 0.5000 0.3111 ( 1572 PWs) bands (ev): -18.0018 -18.0018 -5.2406 -5.2406 -5.2109 -5.2109 -5.1798 -5.1798 -1.4798 -1.4798 -0.5688 -0.5688 -0.5138 -0.5138 2.2577 2.2577 9.2487 9.2487 9.5195 9.5195 9.8662 9.8662 10.0084 10.0084 10.3558 10.3558 12.8381 12.8381 12.8469 12.8469 13.4427 13.4427 21.9420 21.9420 22.0644 22.0644 22.0728 22.0728 24.4247 24.4247 k = 0.5000 0.5000 0.3222 ( 1572 PWs) bands (ev): -17.9991 -17.9991 -5.2172 -5.2172 -5.1901 -5.1901 -5.1613 -5.1613 -1.5206 -1.5206 -0.6099 -0.6099 -0.5587 -0.5587 2.1844 2.1844 9.3141 9.3141 9.6088 9.6088 9.8690 9.8690 10.0116 10.0116 10.3571 10.3571 12.9014 12.9014 12.9111 12.9111 13.4474 13.4474 21.8680 21.8680 21.9752 21.9752 21.9836 21.9836 24.5029 24.5029 k = 0.5000 0.5000 0.3333 ( 1572 PWs) bands (ev): -17.9965 -17.9965 -5.1941 -5.1941 -5.1698 -5.1698 -5.1433 -5.1433 -1.5602 -1.5602 -0.6495 -0.6495 -0.6022 -0.6022 2.1145 2.1145 9.3761 9.3761 9.6943 9.6943 9.8728 9.8728 10.0146 10.0146 10.3583 10.3583 12.9629 12.9629 12.9735 12.9735 13.4521 13.4521 21.7962 21.7962 21.8897 21.8897 21.8980 21.8980 24.5813 24.5813 k = 0.5000 0.5000 0.3444 ( 1580 PWs) bands (ev): -17.9941 -17.9941 -5.1715 -5.1715 -5.1499 -5.1499 -5.1258 -5.1258 -1.5984 -1.5984 -0.6873 -0.6873 -0.6442 -0.6442 2.0483 2.0483 9.4343 9.4343 9.7756 9.7756 9.8778 9.8778 10.0176 10.0176 10.3594 10.3594 13.0225 13.0225 13.0337 13.0337 13.4565 13.4565 21.7270 21.7270 21.8079 21.8079 21.8161 21.8161 24.6592 24.6592 k = 0.5000 0.5000 0.3556 ( 1580 PWs) bands (ev): -17.9917 -17.9917 -5.1496 -5.1496 -5.1307 -5.1307 -5.1089 -5.1089 -1.6350 -1.6350 -0.7231 -0.7231 -0.6843 -0.6843 1.9858 1.9858 9.4881 9.4881 9.8525 9.8525 9.8842 9.8842 10.0205 10.0205 10.3605 10.3605 13.0797 13.0797 13.0916 13.0916 13.4608 13.4608 21.6609 21.6609 21.7302 21.7302 21.7383 21.7383 24.7363 24.7363 k = 0.5000 0.5000 0.3667 ( 1580 PWs) bands (ev): -17.9894 -17.9894 -5.1284 -5.1284 -5.1123 -5.1123 -5.0928 -5.0928 -1.6699 -1.6699 -0.7569 -0.7569 -0.7225 -0.7225 1.9273 1.9273 9.5369 9.5369 9.8924 9.8924 9.9247 9.9247 10.0236 10.0236 10.3615 10.3615 13.1343 13.1343 13.1467 13.1467 13.4649 13.4649 21.5982 21.5982 21.6569 21.6569 21.6648 21.6648 24.8119 24.8119 k = 0.5000 0.5000 0.3778 ( 1588 PWs) bands (ev): -17.9873 -17.9873 -5.1082 -5.1082 -5.0948 -5.0948 -5.0775 -5.0775 -1.7029 -1.7029 -0.7885 -0.7885 -0.7585 -0.7585 1.8729 1.8729 9.5803 9.5803 9.9026 9.9026 9.9903 9.9903 10.0281 10.0281 10.3625 10.3625 13.1860 13.1860 13.1987 13.1987 13.4687 13.4687 21.5392 21.5392 21.5881 21.5881 21.5960 21.5960 24.8854 24.8854 k = 0.5000 0.5000 0.3889 ( 1588 PWs) bands (ev): -17.9854 -17.9854 -5.0891 -5.0891 -5.0783 -5.0783 -5.0631 -5.0631 -1.7337 -1.7337 -0.8177 -0.8177 -0.7921 -0.7921 1.8228 1.8228 9.6177 9.6177 9.9148 9.9148 10.0235 10.0235 10.0599 10.0599 10.3634 10.3634 13.2344 13.2344 13.2474 13.2474 13.4723 13.4723 21.4842 21.4842 21.5243 21.5243 21.5321 21.5321 24.9561 24.9561 k = 0.5000 0.5000 0.4000 ( 1596 PWs) bands (ev): -17.9836 -17.9836 -5.0712 -5.0712 -5.0629 -5.0629 -5.0498 -5.0498 -1.7623 -1.7623 -0.8445 -0.8445 -0.8231 -0.8231 1.7769 1.7769 9.6491 9.6491 9.9292 9.9292 10.0277 10.0277 10.1153 10.1153 10.3642 10.3642 13.2792 13.2792 13.2925 13.2925 13.4756 13.4756 21.4335 21.4335 21.4657 21.4657 21.4733 21.4733 25.0233 25.0233 k = 0.5000 0.5000 0.4111 ( 1596 PWs) bands (ev): -17.9819 -17.9819 -5.0547 -5.0547 -5.0488 -5.0488 -5.0375 -5.0375 -1.7883 -1.7883 -0.8688 -0.8688 -0.8514 -0.8514 1.7356 1.7356 9.6745 9.6745 9.9452 9.9452 10.0300 10.0300 10.1669 10.1669 10.3650 10.3650 13.3201 13.3201 13.3337 13.3337 13.4787 13.4787 21.3873 21.3873 21.4124 21.4124 21.4200 21.4200 25.0863 25.0863 k = 0.5000 0.5000 0.4222 ( 1592 PWs) bands (ev): -17.9804 -17.9804 -5.0397 -5.0397 -5.0361 -5.0361 -5.0265 -5.0265 -1.8118 -1.8118 -0.8904 -0.8904 -0.8767 -0.8767 1.6988 1.6988 9.6946 9.6946 9.9622 9.9622 10.0318 10.0318 10.2132 10.2132 10.3657 10.3657 13.3569 13.3569 13.3707 13.3707 13.4815 13.4815 21.3459 21.3459 21.3648 21.3648 21.3723 21.3723 25.1443 25.1443 k = 0.5000 0.5000 0.4333 ( 1592 PWs) bands (ev): -17.9792 -17.9792 -5.0265 -5.0265 -5.0249 -5.0249 -5.0167 -5.0167 -1.8325 -1.8325 -0.9093 -0.9093 -0.8990 -0.8990 1.6668 1.6668 9.7101 9.7101 9.9793 9.9793 10.0334 10.0334 10.2537 10.2537 10.3663 10.3663 13.3892 13.3892 13.4033 13.4033 13.4840 13.4840 21.3096 21.3096 21.3231 21.3231 21.3306 21.3306 25.1964 25.1965 k = 0.5000 0.5000 0.4444 ( 1576 PWs) bands (ev): -17.9780 -17.9780 -5.0153 -5.0153 -5.0150 -5.0150 -5.0082 -5.0082 -1.8502 -1.8502 -0.9254 -0.9254 -0.9182 -0.9182 1.6395 1.6395 9.7218 9.7218 9.9954 9.9954 10.0347 10.0347 10.2884 10.2884 10.3669 10.3669 13.4169 13.4169 13.4314 13.4314 13.4864 13.4864 21.2783 21.2783 21.2874 21.2874 21.2951 21.2951 25.2421 25.2421 k = 0.5000 0.5000 0.4556 ( 1568 PWs) bands (ev): -17.9771 -17.9771 -5.0074 -5.0074 -5.0054 -5.0054 -5.0011 -5.0011 -1.8649 -1.8649 -0.9387 -0.9387 -0.9340 -0.9340 1.6170 1.6170 9.7304 9.7304 10.0097 10.0097 10.0357 10.0357 10.3169 10.3169 10.3673 10.3673 13.4395 13.4395 13.4546 13.4546 13.4887 13.4887 21.2524 21.2524 21.2580 21.2580 21.2659 21.2659 25.2805 25.2805 k = 0.5000 0.5000 0.4667 ( 1568 PWs) bands (ev): -17.9764 -17.9764 -5.0012 -5.0012 -4.9979 -4.9979 -4.9955 -4.9955 -1.8764 -1.8764 -0.9491 -0.9491 -0.9464 -0.9464 1.5995 1.5995 9.7365 9.7365 10.0215 10.0215 10.0365 10.0365 10.3392 10.3392 10.3676 10.3676 13.4567 13.4567 13.4728 13.4728 13.4909 13.4909 21.2320 21.2320 21.2349 21.2349 21.2431 21.2431 25.3111 25.3111 k = 0.5000 0.5000 0.4778 ( 1568 PWs) bands (ev): -17.9759 -17.9759 -4.9968 -4.9968 -4.9925 -4.9925 -4.9914 -4.9914 -1.8848 -1.8848 -0.9565 -0.9565 -0.9553 -0.9553 1.5869 1.5869 9.7406 9.7406 10.0303 10.0303 10.0371 10.0371 10.3552 10.3552 10.3679 10.3679 13.4683 13.4683 13.4859 13.4859 13.4933 13.4933 21.2171 21.2171 21.2183 21.2183 21.2269 21.2269 25.3333 25.3334 k = 0.5000 0.5000 0.4889 ( 1568 PWs) bands (ev): -17.9756 -17.9756 -4.9941 -4.9941 -4.9892 -4.9892 -4.9889 -4.9889 -1.8898 -1.8898 -0.9610 -0.9610 -0.9607 -0.9607 1.5794 1.5794 9.7429 9.7429 10.0357 10.0357 10.0374 10.0374 10.3649 10.3649 10.3680 10.3680 13.4746 13.4746 13.4938 13.4938 13.4955 13.4955 21.2081 21.2081 21.2084 21.2084 21.2173 21.2173 25.3505 25.3523 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -17.9755 -17.9755 -4.9932 -4.9932 -4.9881 -4.9881 -4.9881 -4.9881 -1.8915 -1.8915 -0.9625 -0.9625 -0.9625 -0.9625 1.5769 1.5769 9.7437 9.7437 10.0376 10.0376 10.0376 10.0376 10.3681 10.3681 10.3681 10.3681 13.4765 13.4765 13.4964 13.4964 13.4964 13.4964 21.2050 21.2050 21.2050 21.2050 21.2141 21.2141 25.3513 25.3513 Writing output data file SrSiO3.save init_run : 0.18s CPU 0.29s WALL ( 1 calls) electrons : 89.25s CPU 90.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 89.24s CPU 90.97s 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 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 347 calls) cegterg : 83.96s CPU 85.30s WALL ( 537 calls) Called by sum_band: Called by *egterg: h_psi : 30.86s CPU 31.71s WALL ( 9902 calls) s_psi : 2.31s CPU 2.23s WALL ( 9902 calls) g_psi : 0.10s CPU 0.08s WALL ( 9018 calls) cdiaghg : 47.53s CPU 48.39s WALL ( 9365 calls) cegterg:over : 2.58s CPU 2.51s WALL ( 9018 calls) cegterg:upda : 1.76s CPU 1.66s WALL ( 9018 calls) cegterg:last : 0.91s CPU 0.95s WALL ( 1328 calls) cdiaghg:chol : 2.29s CPU 2.41s WALL ( 9365 calls) cdiaghg:inve : 1.56s CPU 1.48s WALL ( 9365 calls) cdiaghg:para : 2.76s CPU 2.77s WALL ( 18730 calls) Called by h_psi: h_psi:vloc : 25.86s CPU 26.51s WALL ( 9902 calls) h_psi:vnl : 4.93s CPU 5.14s WALL ( 9902 calls) add_vuspsi : 2.57s CPU 2.67s WALL ( 9902 calls) General routines calbec : 2.33s CPU 2.45s WALL ( 9902 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.06s CPU 24.71s WALL ( 678120 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.18s WALL ( 694 calls) Parallel routines fft_scatter : 12.40s CPU 12.99s WALL ( 678143 calls) PWSCF : 1m39.06s CPU 1m55.66s WALL This run was terminated on: 21: 0:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=