Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:45 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: ./SrSnO3.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 24 7 1203 544 91 Max 42 25 9 1208 555 94 Sum 1481 885 277 43387 19837 3287 bravais-lattice index = 14 lattice parameter (alat) = 7.6069 a.u. unit-cell volume = 440.1732 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.606903 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 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= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 43387 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19837 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 148, 50) NL pseudopotentials 0.12 Mb ( 74, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1207) G-vector shells 0.00 Mb ( 301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 148, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SrSnO3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.1 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.6 secs Computing kpt #: 19 total cpu time spent up to now is 7.9 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.5 secs Computing kpt #: 22 total cpu time spent up to now is 8.9 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.8 secs Computing kpt #: 26 total cpu time spent up to now is 10.2 secs Computing kpt #: 27 total cpu time spent up to now is 10.5 secs Computing kpt #: 28 total cpu time spent up to now is 10.8 secs Computing kpt #: 29 total cpu time spent up to now is 11.1 secs Computing kpt #: 30 total cpu time spent up to now is 11.4 secs Computing kpt #: 31 total cpu time spent up to now is 11.8 secs Computing kpt #: 32 total cpu time spent up to now is 12.1 secs Computing kpt #: 33 total cpu time spent up to now is 12.4 secs Computing kpt #: 34 total cpu time spent up to now is 12.7 secs Computing kpt #: 35 total cpu time spent up to now is 13.1 secs Computing kpt #: 36 total cpu time spent up to now is 13.4 secs Computing kpt #: 37 total cpu time spent up to now is 13.7 secs Computing kpt #: 38 total cpu time spent up to now is 14.0 secs Computing kpt #: 39 total cpu time spent up to now is 14.4 secs Computing kpt #: 40 total cpu time spent up to now is 14.7 secs Computing kpt #: 41 total cpu time spent up to now is 15.0 secs Computing kpt #: 42 total cpu time spent up to now is 15.3 secs Computing kpt #: 43 total cpu time spent up to now is 15.7 secs Computing kpt #: 44 total cpu time spent up to now is 16.0 secs Computing kpt #: 45 total cpu time spent up to now is 16.4 secs Computing kpt #: 46 total cpu time spent up to now is 16.7 secs Computing kpt #: 47 total cpu time spent up to now is 17.0 secs Computing kpt #: 48 total cpu time spent up to now is 17.3 secs Computing kpt #: 49 total cpu time spent up to now is 17.7 secs Computing kpt #: 50 total cpu time spent up to now is 18.0 secs Computing kpt #: 51 total cpu time spent up to now is 18.3 secs Computing kpt #: 52 total cpu time spent up to now is 18.7 secs Computing kpt #: 53 total cpu time spent up to now is 19.0 secs Computing kpt #: 54 total cpu time spent up to now is 19.3 secs Computing kpt #: 55 total cpu time spent up to now is 19.7 secs Computing kpt #: 56 total cpu time spent up to now is 20.0 secs Computing kpt #: 57 total cpu time spent up to now is 20.3 secs Computing kpt #: 58 total cpu time spent up to now is 20.7 secs Computing kpt #: 59 total cpu time spent up to now is 21.0 secs Computing kpt #: 60 total cpu time spent up to now is 21.3 secs Computing kpt #: 61 total cpu time spent up to now is 21.7 secs Computing kpt #: 62 total cpu time spent up to now is 22.0 secs Computing kpt #: 63 total cpu time spent up to now is 22.3 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 23.0 secs Computing kpt #: 66 total cpu time spent up to now is 23.3 secs Computing kpt #: 67 total cpu time spent up to now is 23.6 secs Computing kpt #: 68 total cpu time spent up to now is 24.0 secs Computing kpt #: 69 total cpu time spent up to now is 24.3 secs Computing kpt #: 70 total cpu time spent up to now is 24.6 secs Computing kpt #: 71 total cpu time spent up to now is 25.0 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 26.0 secs Computing kpt #: 75 total cpu time spent up to now is 26.3 secs Computing kpt #: 76 total cpu time spent up to now is 26.7 secs Computing kpt #: 77 total cpu time spent up to now is 27.0 secs Computing kpt #: 78 total cpu time spent up to now is 27.4 secs Computing kpt #: 79 total cpu time spent up to now is 27.7 secs Computing kpt #: 80 total cpu time spent up to now is 28.1 secs Computing kpt #: 81 total cpu time spent up to now is 28.4 secs Computing kpt #: 82 total cpu time spent up to now is 28.8 secs Computing kpt #: 83 total cpu time spent up to now is 29.2 secs Computing kpt #: 84 total cpu time spent up to now is 29.5 secs Computing kpt #: 85 total cpu time spent up to now is 29.9 secs Computing kpt #: 86 total cpu time spent up to now is 30.2 secs Computing kpt #: 87 total cpu time spent up to now is 30.6 secs Computing kpt #: 88 total cpu time spent up to now is 30.9 secs Computing kpt #: 89 total cpu time spent up to now is 31.3 secs Computing kpt #: 90 total cpu time spent up to now is 31.6 secs Computing kpt #: 91 total cpu time spent up to now is 32.0 secs Computing kpt #: 92 total cpu time spent up to now is 32.4 secs Computing kpt #: 93 total cpu time spent up to now is 32.7 secs Computing kpt #: 94 total cpu time spent up to now is 33.1 secs Computing kpt #: 95 total cpu time spent up to now is 33.4 secs Computing kpt #: 96 total cpu time spent up to now is 33.7 secs Computing kpt #: 97 total cpu time spent up to now is 34.1 secs Computing kpt #: 98 total cpu time spent up to now is 34.4 secs Computing kpt #: 99 total cpu time spent up to now is 34.7 secs Computing kpt #: 100 total cpu time spent up to now is 35.0 secs Computing kpt #: 101 total cpu time spent up to now is 35.3 secs Computing kpt #: 102 total cpu time spent up to now is 35.6 secs Computing kpt #: 103 total cpu time spent up to now is 35.9 secs Computing kpt #: 104 total cpu time spent up to now is 36.2 secs Computing kpt #: 105 total cpu time spent up to now is 36.5 secs Computing kpt #: 106 total cpu time spent up to now is 36.9 secs Computing kpt #: 107 total cpu time spent up to now is 37.2 secs Computing kpt #: 108 total cpu time spent up to now is 37.5 secs Computing kpt #: 109 total cpu time spent up to now is 37.8 secs Computing kpt #: 110 total cpu time spent up to now is 38.1 secs Computing kpt #: 111 total cpu time spent up to now is 38.4 secs Computing kpt #: 112 total cpu time spent up to now is 38.7 secs Computing kpt #: 113 total cpu time spent up to now is 39.0 secs Computing kpt #: 114 total cpu time spent up to now is 39.3 secs Computing kpt #: 115 total cpu time spent up to now is 39.6 secs Computing kpt #: 116 total cpu time spent up to now is 39.9 secs Computing kpt #: 117 total cpu time spent up to now is 40.2 secs Computing kpt #: 118 total cpu time spent up to now is 40.5 secs Computing kpt #: 119 total cpu time spent up to now is 40.8 secs Computing kpt #: 120 total cpu time spent up to now is 41.1 secs Computing kpt #: 121 total cpu time spent up to now is 41.4 secs Computing kpt #: 122 total cpu time spent up to now is 41.7 secs Computing kpt #: 123 total cpu time spent up to now is 41.9 secs Computing kpt #: 124 total cpu time spent up to now is 42.2 secs Computing kpt #: 125 total cpu time spent up to now is 42.5 secs Computing kpt #: 126 total cpu time spent up to now is 42.8 secs Computing kpt #: 127 total cpu time spent up to now is 43.1 secs Computing kpt #: 128 total cpu time spent up to now is 43.4 secs Computing kpt #: 129 total cpu time spent up to now is 43.7 secs Computing kpt #: 130 total cpu time spent up to now is 44.0 secs Computing kpt #: 131 total cpu time spent up to now is 44.3 secs Computing kpt #: 132 total cpu time spent up to now is 44.6 secs Computing kpt #: 133 total cpu time spent up to now is 44.9 secs Computing kpt #: 134 total cpu time spent up to now is 45.2 secs Computing kpt #: 135 total cpu time spent up to now is 45.5 secs Computing kpt #: 136 total cpu time spent up to now is 45.8 secs Computing kpt #: 137 total cpu time spent up to now is 46.2 secs Computing kpt #: 138 total cpu time spent up to now is 46.5 secs Computing kpt #: 139 total cpu time spent up to now is 46.8 secs Computing kpt #: 140 total cpu time spent up to now is 47.1 secs Computing kpt #: 141 total cpu time spent up to now is 47.4 secs Computing kpt #: 142 total cpu time spent up to now is 47.7 secs Computing kpt #: 143 total cpu time spent up to now is 48.0 secs Computing kpt #: 144 total cpu time spent up to now is 48.2 secs Computing kpt #: 145 total cpu time spent up to now is 48.5 secs Computing kpt #: 146 total cpu time spent up to now is 48.8 secs Computing kpt #: 147 total cpu time spent up to now is 49.1 secs Computing kpt #: 148 total cpu time spent up to now is 49.4 secs Computing kpt #: 149 total cpu time spent up to now is 49.7 secs Computing kpt #: 150 total cpu time spent up to now is 50.0 secs Computing kpt #: 151 total cpu time spent up to now is 50.3 secs Computing kpt #: 152 total cpu time spent up to now is 50.6 secs Computing kpt #: 153 total cpu time spent up to now is 50.9 secs Computing kpt #: 154 total cpu time spent up to now is 51.2 secs Computing kpt #: 155 total cpu time spent up to now is 51.5 secs Computing kpt #: 156 total cpu time spent up to now is 51.8 secs Computing kpt #: 157 total cpu time spent up to now is 52.1 secs Computing kpt #: 158 total cpu time spent up to now is 52.4 secs Computing kpt #: 159 total cpu time spent up to now is 52.7 secs Computing kpt #: 160 total cpu time spent up to now is 53.0 secs Computing kpt #: 161 total cpu time spent up to now is 53.3 secs Computing kpt #: 162 total cpu time spent up to now is 53.6 secs Computing kpt #: 163 total cpu time spent up to now is 53.9 secs Computing kpt #: 164 total cpu time spent up to now is 54.2 secs Computing kpt #: 165 total cpu time spent up to now is 54.5 secs Computing kpt #: 166 total cpu time spent up to now is 54.8 secs Computing kpt #: 167 total cpu time spent up to now is 55.1 secs Computing kpt #: 168 total cpu time spent up to now is 55.4 secs Computing kpt #: 169 total cpu time spent up to now is 55.7 secs Computing kpt #: 170 total cpu time spent up to now is 56.0 secs Computing kpt #: 171 total cpu time spent up to now is 56.3 secs Computing kpt #: 172 total cpu time spent up to now is 56.6 secs Computing kpt #: 173 total cpu time spent up to now is 56.9 secs Computing kpt #: 174 total cpu time spent up to now is 57.2 secs Computing kpt #: 175 total cpu time spent up to now is 57.5 secs Computing kpt #: 176 total cpu time spent up to now is 57.8 secs Computing kpt #: 177 total cpu time spent up to now is 58.1 secs Computing kpt #: 178 total cpu time spent up to now is 58.4 secs Computing kpt #: 179 total cpu time spent up to now is 58.7 secs Computing kpt #: 180 total cpu time spent up to now is 59.0 secs Computing kpt #: 181 total cpu time spent up to now is 59.3 secs Computing kpt #: 182 total cpu time spent up to now is 59.6 secs Computing kpt #: 183 total cpu time spent up to now is 59.9 secs Computing kpt #: 184 total cpu time spent up to now is 60.2 secs Computing kpt #: 185 total cpu time spent up to now is 60.6 secs Computing kpt #: 186 total cpu time spent up to now is 60.9 secs Computing kpt #: 187 total cpu time spent up to now is 61.2 secs Computing kpt #: 188 total cpu time spent up to now is 61.5 secs Computing kpt #: 189 total cpu time spent up to now is 61.8 secs Computing kpt #: 190 total cpu time spent up to now is 62.2 secs Computing kpt #: 191 total cpu time spent up to now is 62.5 secs Computing kpt #: 192 total cpu time spent up to now is 62.9 secs Computing kpt #: 193 total cpu time spent up to now is 63.3 secs Computing kpt #: 194 total cpu time spent up to now is 63.6 secs Computing kpt #: 195 total cpu time spent up to now is 64.1 secs Computing kpt #: 196 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.1 secs Computing kpt #: 197 total cpu time spent up to now is 65.5 secs Computing kpt #: 198 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 66.6 secs Computing kpt #: 199 total cpu time spent up to now is 67.1 secs Computing kpt #: 200 total cpu time spent up to now is 67.5 secs Computing kpt #: 201 total cpu time spent up to now is 68.0 secs Computing kpt #: 202 total cpu time spent up to now is 68.7 secs Computing kpt #: 203 total cpu time spent up to now is 69.3 secs Computing kpt #: 204 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 70.3 secs Computing kpt #: 205 total cpu time spent up to now is 71.1 secs Computing kpt #: 206 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 72.1 secs Computing kpt #: 207 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.1 secs Computing kpt #: 208 total cpu time spent up to now is 73.8 secs Computing kpt #: 209 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.8 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 75.8 secs Computing kpt #: 211 total cpu time spent up to now is 76.8 secs Computing kpt #: 212 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 77.9 secs Computing kpt #: 213 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 78.9 secs Computing kpt #: 214 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 80.0 secs Computing kpt #: 215 total cpu time spent up to now is 80.8 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 81.8 secs Computing kpt #: 217 total cpu time spent up to now is 82.5 secs Computing kpt #: 218 total cpu time spent up to now is 83.1 secs Computing kpt #: 219 total cpu time spent up to now is 83.6 secs Computing kpt #: 220 total cpu time spent up to now is 83.9 secs Computing kpt #: 221 total cpu time spent up to now is 84.3 secs Computing kpt #: 222 total cpu time spent up to now is 84.7 secs Computing kpt #: 223 total cpu time spent up to now is 85.0 secs Computing kpt #: 224 total cpu time spent up to now is 85.4 secs Computing kpt #: 225 total cpu time spent up to now is 85.7 secs Computing kpt #: 226 total cpu time spent up to now is 86.0 secs Computing kpt #: 227 total cpu time spent up to now is 86.5 secs Computing kpt #: 228 total cpu time spent up to now is 86.8 secs Computing kpt #: 229 total cpu time spent up to now is 87.1 secs Computing kpt #: 230 total cpu time spent up to now is 87.5 secs Computing kpt #: 231 total cpu time spent up to now is 87.8 secs Computing kpt #: 232 total cpu time spent up to now is 88.1 secs Computing kpt #: 233 total cpu time spent up to now is 88.4 secs Computing kpt #: 234 total cpu time spent up to now is 88.8 secs Computing kpt #: 235 total cpu time spent up to now is 89.1 secs Computing kpt #: 236 total cpu time spent up to now is 89.4 secs Computing kpt #: 237 total cpu time spent up to now is 89.8 secs Computing kpt #: 238 total cpu time spent up to now is 90.1 secs Computing kpt #: 239 total cpu time spent up to now is 90.4 secs Computing kpt #: 240 total cpu time spent up to now is 90.7 secs Computing kpt #: 241 total cpu time spent up to now is 91.1 secs Computing kpt #: 242 total cpu time spent up to now is 91.4 secs Computing kpt #: 243 total cpu time spent up to now is 91.7 secs Computing kpt #: 244 total cpu time spent up to now is 92.0 secs Computing kpt #: 245 total cpu time spent up to now is 92.3 secs Computing kpt #: 246 total cpu time spent up to now is 92.6 secs Computing kpt #: 247 total cpu time spent up to now is 93.0 secs Computing kpt #: 248 total cpu time spent up to now is 93.3 secs Computing kpt #: 249 total cpu time spent up to now is 93.6 secs Computing kpt #: 250 total cpu time spent up to now is 93.9 secs Computing kpt #: 251 total cpu time spent up to now is 94.3 secs Computing kpt #: 252 total cpu time spent up to now is 94.6 secs Computing kpt #: 253 total cpu time spent up to now is 94.9 secs Computing kpt #: 254 total cpu time spent up to now is 95.3 secs Computing kpt #: 255 total cpu time spent up to now is 95.6 secs Computing kpt #: 256 total cpu time spent up to now is 95.9 secs Computing kpt #: 257 total cpu time spent up to now is 96.3 secs Computing kpt #: 258 total cpu time spent up to now is 96.6 secs Computing kpt #: 259 total cpu time spent up to now is 96.9 secs Computing kpt #: 260 total cpu time spent up to now is 97.2 secs Computing kpt #: 261 total cpu time spent up to now is 97.6 secs Computing kpt #: 262 total cpu time spent up to now is 97.9 secs Computing kpt #: 263 total cpu time spent up to now is 98.2 secs Computing kpt #: 264 total cpu time spent up to now is 98.5 secs Computing kpt #: 265 total cpu time spent up to now is 98.8 secs Computing kpt #: 266 total cpu time spent up to now is 99.2 secs Computing kpt #: 267 total cpu time spent up to now is 99.5 secs Computing kpt #: 268 total cpu time spent up to now is 99.9 secs Computing kpt #: 269 total cpu time spent up to now is 100.2 secs Computing kpt #: 270 total cpu time spent up to now is 100.5 secs Computing kpt #: 271 total cpu time spent up to now is 100.8 secs Computing kpt #: 272 total cpu time spent up to now is 101.1 secs Computing kpt #: 273 total cpu time spent up to now is 101.5 secs Computing kpt #: 274 total cpu time spent up to now is 101.8 secs Computing kpt #: 275 total cpu time spent up to now is 102.1 secs Computing kpt #: 276 total cpu time spent up to now is 102.4 secs Computing kpt #: 277 total cpu time spent up to now is 102.6 secs Computing kpt #: 278 total cpu time spent up to now is 102.9 secs Computing kpt #: 279 total cpu time spent up to now is 103.2 secs Computing kpt #: 280 total cpu time spent up to now is 103.5 secs Computing kpt #: 281 total cpu time spent up to now is 103.8 secs Computing kpt #: 282 total cpu time spent up to now is 104.1 secs Computing kpt #: 283 total cpu time spent up to now is 104.4 secs Computing kpt #: 284 total cpu time spent up to now is 104.7 secs Computing kpt #: 285 total cpu time spent up to now is 105.0 secs Computing kpt #: 286 total cpu time spent up to now is 105.3 secs Computing kpt #: 287 total cpu time spent up to now is 105.6 secs Computing kpt #: 288 total cpu time spent up to now is 105.9 secs Computing kpt #: 289 total cpu time spent up to now is 106.2 secs Computing kpt #: 290 total cpu time spent up to now is 106.5 secs Computing kpt #: 291 total cpu time spent up to now is 106.8 secs Computing kpt #: 292 total cpu time spent up to now is 107.2 secs Computing kpt #: 293 total cpu time spent up to now is 107.5 secs Computing kpt #: 294 total cpu time spent up to now is 107.9 secs Computing kpt #: 295 total cpu time spent up to now is 108.3 secs Computing kpt #: 296 total cpu time spent up to now is 108.8 secs Computing kpt #: 297 total cpu time spent up to now is 109.3 secs Computing kpt #: 298 total cpu time spent up to now is 110.0 secs Computing kpt #: 299 total cpu time spent up to now is 110.6 secs Computing kpt #: 300 total cpu time spent up to now is 111.3 secs Computing kpt #: 301 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 112.3 secs Computing kpt #: 302 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 113.4 secs Computing kpt #: 303 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.5 secs Computing kpt #: 304 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 115.6 secs Computing kpt #: 305 total cpu time spent up to now is 116.1 secs Computing kpt #: 306 total cpu time spent up to now is 117.0 secs ethr = 2.38E-08, avg # of iterations = 26.0 total cpu time spent up to now is 117.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8676 -10.8676 -10.8676 -10.8676 -9.6529 -9.6529 -9.6529 -9.6529 -9.2063 -9.2063 -8.2458 -8.2458 -5.6768 -5.6768 -4.5816 -4.5816 -4.5816 -4.5816 -4.5385 -4.5385 -4.5385 -4.5385 4.7761 4.7761 5.0635 5.0635 5.0635 5.0635 8.9257 8.9257 8.9257 8.9257 8.9415 8.9415 9.1698 9.1698 9.2432 9.2432 9.2432 9.2432 11.8054 11.8054 15.3145 15.3145 15.3145 15.3145 16.2328 16.2328 k = 0.0000 0.0125-0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8676 -10.8676 -10.8671 -10.8671 -9.6529 -9.6529 -9.6528 -9.6528 -9.2063 -9.2063 -8.2455 -8.2455 -5.6769 -5.6769 -4.5940 -4.5940 -4.5816 -4.5816 -4.5384 -4.5384 -4.5280 -4.5280 4.7766 4.7766 5.0637 5.0637 5.0640 5.0640 8.9247 8.9247 8.9252 8.9252 8.9407 8.9407 9.1680 9.1680 9.2400 9.2400 9.2428 9.2428 11.8121 11.8121 15.3168 15.3168 15.3172 15.3172 16.2360 16.2360 k = 0.0000 0.0250-0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8676 -10.8676 -10.8659 -10.8659 -9.6529 -9.6529 -9.6526 -9.6526 -9.2064 -9.2064 -8.2446 -8.2446 -5.6769 -5.6769 -4.6184 -4.6184 -4.5815 -4.5815 -4.5381 -4.5381 -4.5094 -4.5094 4.7781 4.7781 5.0643 5.0643 5.0653 5.0653 8.9215 8.9215 8.9234 8.9234 8.9384 8.9384 9.1621 9.1621 9.2311 9.2311 9.2415 9.2415 11.8321 11.8321 15.3238 15.3238 15.3250 15.3250 16.2456 16.2456 k = 0.0000 0.0375-0.0000 ( 2501 PWs) bands (ev): -22.9045 -22.9045 -10.8675 -10.8675 -10.8637 -10.8637 -9.6529 -9.6529 -9.6523 -9.6523 -9.2065 -9.2065 -8.2431 -8.2431 -5.6771 -5.6771 -4.6470 -4.6470 -4.5813 -4.5813 -4.5376 -4.5376 -4.4904 -4.4904 4.7805 4.7805 5.0653 5.0653 5.0675 5.0675 8.9160 8.9160 8.9206 8.9206 8.9348 8.9348 9.1501 9.1501 9.2188 9.2188 9.2394 9.2394 11.8650 11.8650 15.3354 15.3354 15.3381 15.3381 16.2616 16.2616 k = 0.0000 0.0500-0.0000 ( 2501 PWs) bands (ev): -22.9044 -22.9044 -10.8675 -10.8675 -10.8607 -10.8607 -9.6530 -9.6530 -9.6519 -9.6519 -9.2068 -9.2068 -8.2410 -8.2410 -5.6773 -5.6773 -4.6784 -4.6784 -4.5810 -4.5810 -4.5369 -4.5369 -4.4722 -4.4722 4.7839 4.7839 5.0667 5.0667 5.0705 5.0705 8.9081 8.9081 8.9166 8.9166 8.9302 8.9302 9.1294 9.1294 9.2065 9.2065 9.2364 9.2364 11.9101 11.9101 15.3516 15.3516 15.3563 15.3563 16.2838 16.2838 k = 0.0000 0.0625-0.0000 ( 2493 PWs) bands (ev): -22.9042 -22.9042 -10.8675 -10.8675 -10.8569 -10.8569 -9.6531 -9.6531 -9.6513 -9.6513 -9.2070 -9.2070 -8.2381 -8.2381 -5.6776 -5.6776 -4.7123 -4.7123 -4.5807 -4.5807 -4.5361 -4.5361 -4.4553 -4.4553 4.7882 4.7882 5.0684 5.0684 5.0744 5.0744 8.8976 8.8976 8.9116 8.9116 8.9247 8.9247 9.0987 9.0987 9.1961 9.1961 9.2326 9.2326 11.9668 11.9668 15.3722 15.3722 15.3795 15.3795 16.3123 16.3123 k = 0.0000 0.0750-0.0000 ( 2493 PWs) bands (ev): -22.9039 -22.9039 -10.8674 -10.8674 -10.8523 -10.8523 -9.6532 -9.6532 -9.6506 -9.6506 -9.2073 -9.2073 -8.2346 -8.2346 -5.6781 -5.6781 -4.7486 -4.7486 -4.5803 -4.5803 -4.5350 -4.5350 -4.4395 -4.4395 4.7934 4.7934 5.0705 5.0705 5.0793 5.0793 8.8848 8.8848 8.9056 8.9056 8.9184 8.9184 9.0591 9.0591 9.1875 9.1875 9.2280 9.2280 12.0341 12.0341 15.3973 15.3973 15.4075 15.4075 16.3471 16.3471 k = 0.0000 0.0875-0.0000 ( 2485 PWs) bands (ev): -22.9036 -22.9036 -10.8673 -10.8673 -10.8469 -10.8469 -9.6533 -9.6533 -9.6498 -9.6498 -9.2077 -9.2077 -8.2304 -8.2304 -5.6789 -5.6789 -4.7871 -4.7871 -4.5798 -4.5798 -4.5338 -4.5338 -4.4248 -4.4248 4.7993 4.7993 5.0730 5.0730 5.0850 5.0850 8.8697 8.8697 8.8987 8.8987 8.9114 8.9114 9.0123 9.0123 9.1796 9.1796 9.2225 9.2225 12.1111 12.1111 15.4266 15.4266 15.4402 15.4402 16.3880 16.3880 k = 0.0000 0.1000-0.0000 ( 2477 PWs) bands (ev): -22.9033 -22.9033 -10.8673 -10.8673 -10.8408 -10.8408 -9.6534 -9.6534 -9.6489 -9.6489 -9.2081 -9.2081 -8.2254 -8.2254 -5.6799 -5.6799 -4.8277 -4.8277 -4.5793 -4.5793 -4.5325 -4.5325 -4.4111 -4.4111 4.8060 4.8060 5.0758 5.0758 5.0917 5.0917 8.8525 8.8525 8.8909 8.8909 8.9037 8.9037 8.9600 8.9600 9.1718 9.1718 9.2163 9.2163 12.1970 12.1970 15.4602 15.4602 15.4773 15.4773 16.4349 16.4349 k = 0.0000 0.1125-0.0000 ( 2481 PWs) bands (ev): -22.9029 -22.9029 -10.8672 -10.8672 -10.8340 -10.8340 -9.6536 -9.6536 -9.6478 -9.6478 -9.2086 -9.2086 -8.2195 -8.2195 -5.6814 -5.6814 -4.8704 -4.8704 -4.5787 -4.5787 -4.5309 -4.5309 -4.3985 -4.3985 4.8134 4.8134 5.0789 5.0789 5.0993 5.0993 8.8335 8.8335 8.8823 8.8823 8.8953 8.8953 8.9033 8.9033 9.1638 9.1638 9.2093 9.2093 12.2910 12.2910 15.4977 15.4977 15.5186 15.5186 16.4878 16.4878 k = 0.0000 0.1250-0.0000 ( 2481 PWs) bands (ev): -22.9025 -22.9025 -10.8671 -10.8671 -10.8266 -10.8266 -9.6537 -9.6537 -9.6466 -9.6466 -9.2091 -9.2091 -8.2128 -8.2128 -5.6835 -5.6835 -4.9150 -4.9150 -4.5780 -4.5780 -4.5293 -4.5293 -4.3866 -4.3866 4.8214 4.8214 5.0822 5.0822 5.1079 5.1079 8.8127 8.8127 8.8429 8.8429 8.8732 8.8732 8.8863 8.8863 9.1553 9.1553 9.2015 9.2015 12.3922 12.3922 15.5392 15.5392 15.5638 15.5638 16.5465 16.5465 k = 0.0000 0.1375-0.0000 ( 2481 PWs) bands (ev): -22.9021 -22.9021 -10.8670 -10.8670 -10.8186 -10.8186 -9.6539 -9.6539 -9.6453 -9.6453 -9.2097 -9.2097 -8.2051 -8.2051 -5.6862 -5.6862 -4.9612 -4.9612 -4.5773 -4.5773 -4.5275 -4.5275 -4.3756 -4.3756 4.8298 4.8298 5.0859 5.0859 5.1174 5.1174 8.7800 8.7800 8.7904 8.7904 8.8634 8.8634 8.8768 8.8768 9.1464 9.1464 9.1930 9.1930 12.5001 12.5001 15.5843 15.5843 15.6128 15.6128 16.6109 16.6109 k = 0.0000 0.1500-0.0000 ( 2481 PWs) bands (ev): -22.9016 -22.9016 -10.8669 -10.8669 -10.8101 -10.8101 -9.6541 -9.6541 -9.6440 -9.6440 -9.2103 -9.2103 -8.1964 -8.1964 -5.6899 -5.6899 -5.0087 -5.0087 -4.5765 -4.5765 -4.5256 -4.5256 -4.3652 -4.3652 4.8387 4.8387 5.0897 5.0897 5.1279 5.1279 8.7149 8.7149 8.7668 8.7668 8.8531 8.8531 8.8670 8.8670 9.1368 9.1368 9.1838 9.1838 12.6138 12.6138 15.6329 15.6329 15.6650 15.6650 16.6810 16.6810 k = 0.0000 0.1625-0.0000 ( 2481 PWs) bands (ev): -22.9011 -22.9011 -10.8668 -10.8668 -10.8011 -10.8011 -9.6543 -9.6543 -9.6425 -9.6425 -9.2109 -9.2109 -8.1866 -8.1866 -5.6949 -5.6949 -5.0572 -5.0572 -4.5757 -4.5757 -4.5235 -4.5235 -4.3555 -4.3555 4.8479 4.8479 5.0938 5.0938 5.1394 5.1394 8.6483 8.6483 8.7421 8.7421 8.8425 8.8425 8.8568 8.8568 9.1268 9.1268 9.1738 9.1738 12.7329 12.7329 15.6847 15.6847 15.7204 15.7204 16.7566 16.7566 k = 0.0000 0.1750-0.0000 ( 2477 PWs) bands (ev): -22.9006 -22.9006 -10.8667 -10.8667 -10.7917 -10.7917 -9.6545 -9.6545 -9.6409 -9.6409 -9.2116 -9.2116 -8.1756 -8.1756 -5.7015 -5.7015 -5.1061 -5.1061 -4.5749 -4.5749 -4.5214 -4.5214 -4.3464 -4.3464 4.8573 4.8573 5.0980 5.0980 5.1520 5.1520 8.5806 8.5806 8.7164 8.7164 8.8317 8.8317 8.8465 8.8465 9.1161 9.1161 9.1633 9.1633 12.8568 12.8568 15.7395 15.7395 15.7785 15.7785 16.8375 16.8375 k = 0.0000 0.1875-0.0000 ( 2477 PWs) bands (ev): -22.9000 -22.9000 -10.8666 -10.8666 -10.7819 -10.7819 -9.6547 -9.6547 -9.6392 -9.6392 -9.2123 -9.2123 -8.1634 -8.1634 -5.7102 -5.7102 -5.1549 -5.1549 -4.5740 -4.5740 -4.5192 -4.5192 -4.3377 -4.3377 4.8668 4.8668 5.1024 5.1024 5.1655 5.1655 8.5122 8.5122 8.6900 8.6900 8.8207 8.8207 8.8361 8.8361 9.1049 9.1049 9.1521 9.1521 12.9849 12.9849 15.7970 15.7970 15.8389 15.8389 16.9236 16.9236 k = 0.0000 0.2000-0.0000 ( 2473 PWs) bands (ev): -22.8995 -22.8995 -10.8665 -10.8665 -10.7719 -10.7719 -9.6549 -9.6549 -9.6375 -9.6375 -9.2130 -9.2130 -8.1499 -8.1499 -5.7217 -5.7217 -5.2028 -5.2028 -4.5730 -4.5730 -4.5169 -4.5169 -4.3296 -4.3296 4.8764 4.8764 5.1070 5.1070 5.1800 5.1800 8.4436 8.4436 8.6630 8.6630 8.8096 8.8096 8.8257 8.8257 9.0932 9.0932 9.1403 9.1403 13.1168 13.1168 15.8570 15.8570 15.9014 15.9014 17.0148 17.0148 k = 0.0000 0.2125-0.0000 ( 2473 PWs) bands (ev): -22.8989 -22.8989 -10.8664 -10.8664 -10.7617 -10.7617 -9.6552 -9.6552 -9.6357 -9.6357 -9.2137 -9.2137 -8.1351 -8.1351 -5.7368 -5.7368 -5.2488 -5.2488 -4.5721 -4.5721 -4.5145 -4.5145 -4.3218 -4.3218 4.8860 4.8860 5.1116 5.1116 5.1954 5.1954 8.3749 8.3749 8.6357 8.6357 8.7987 8.7987 8.8155 8.8155 9.0810 9.0810 9.1280 9.1280 13.2520 13.2520 15.9192 15.9192 15.9656 15.9656 17.1110 17.1110 k = 0.0000 0.2250-0.0000 ( 2481 PWs) bands (ev): -22.8983 -22.8983 -10.8662 -10.8662 -10.7513 -10.7513 -9.6554 -9.6554 -9.6338 -9.6338 -9.2145 -9.2145 -8.1188 -8.1188 -5.7563 -5.7563 -5.2920 -5.2920 -4.5711 -4.5711 -4.5121 -4.5121 -4.3145 -4.3145 4.8955 4.8955 5.1162 5.1162 5.2118 5.2118 8.3066 8.3066 8.6082 8.6082 8.7879 8.7879 8.8055 8.8055 9.0683 9.0683 9.1152 9.1152 13.3900 13.3900 15.9831 15.9831 16.0311 16.0311 17.2119 17.2119 k = 0.0000 0.2375-0.0000 ( 2485 PWs) bands (ev): -22.8977 -22.8977 -10.8661 -10.8661 -10.7409 -10.7409 -9.6556 -9.6556 -9.6319 -9.6319 -9.2152 -9.2152 -8.1009 -8.1009 -5.7812 -5.7812 -5.3312 -5.3312 -4.5701 -4.5701 -4.5097 -4.5097 -4.3075 -4.3075 4.9049 4.9049 5.1209 5.1209 5.2291 5.2291 8.2389 8.2389 8.5806 8.5806 8.7775 8.7775 8.7959 8.7959 9.0552 9.0552 9.1019 9.1019 13.5304 13.5304 16.0484 16.0484 16.0975 16.0975 17.3175 17.3175 k = 0.0000 0.2500-0.0000 ( 2485 PWs) bands (ev): -22.8971 -22.8971 -10.8660 -10.8660 -10.7304 -10.7304 -9.6559 -9.6559 -9.6300 -9.6300 -9.2159 -9.2159 -8.0815 -8.0815 -5.8122 -5.8122 -5.3655 -5.3655 -4.5691 -4.5691 -4.5072 -4.5072 -4.3009 -4.3009 4.9140 4.9140 5.1256 5.1256 5.2471 5.2471 8.1720 8.1720 8.5533 8.5533 8.7674 8.7674 8.7867 8.7867 9.0418 9.0418 9.0882 9.0882 13.6727 13.6727 16.1148 16.1148 16.1645 16.1645 17.4276 17.4276 k = 0.0000 0.2625-0.0000 ( 2485 PWs) bands (ev): -22.8965 -22.8965 -10.8659 -10.8659 -10.7201 -10.7201 -9.6561 -9.6561 -9.6280 -9.6280 -9.2167 -9.2167 -8.0605 -8.0605 -5.8495 -5.8495 -5.3946 -5.3946 -4.5681 -4.5681 -4.5048 -4.5048 -4.2947 -4.2947 4.9228 4.9228 5.1302 5.1302 5.2660 5.2660 8.1062 8.1062 8.5263 8.5263 8.7578 8.7578 8.7781 8.7781 9.0280 9.0280 9.0741 9.0741 13.8164 13.8164 16.1819 16.1819 16.2316 16.2316 17.5181 17.5181 k = 0.0000 0.2750-0.0000 ( 2493 PWs) bands (ev): -22.8959 -22.8959 -10.8657 -10.8657 -10.7098 -10.7098 -9.6564 -9.6564 -9.6260 -9.6260 -9.2174 -9.2174 -8.0378 -8.0378 -5.8931 -5.8931 -5.4184 -5.4184 -4.5671 -4.5671 -4.5023 -4.5023 -4.2887 -4.2887 4.9313 4.9313 5.1348 5.1348 5.2854 5.2854 8.0416 8.0416 8.4997 8.4997 8.7488 8.7488 8.7701 8.7701 9.0140 9.0140 9.0597 9.0597 13.9610 13.9610 16.2491 16.2491 16.2985 16.2985 17.5320 17.5320 k = 0.0000 0.2875-0.0000 ( 2485 PWs) bands (ev): -22.8953 -22.8953 -10.8656 -10.8656 -10.6998 -10.6998 -9.6566 -9.6566 -9.6241 -9.6241 -9.2182 -9.2182 -8.0134 -8.0134 -5.9421 -5.9421 -5.4372 -5.4372 -4.5662 -4.5662 -4.4999 -4.4999 -4.2831 -4.2831 4.9395 4.9395 5.1393 5.1393 5.3055 5.3055 7.9786 7.9786 8.4738 8.4738 8.7404 8.7404 8.7628 8.7628 8.9997 8.9997 9.0451 9.0451 14.1059 14.1059 16.3161 16.3161 16.3647 16.3647 17.5458 17.5458 k = 0.0000 0.3000-0.0000 ( 2485 PWs) bands (ev): -22.8948 -22.8948 -10.8655 -10.8655 -10.6900 -10.6900 -9.6568 -9.6568 -9.6222 -9.6222 -9.2189 -9.2189 -7.9873 -7.9873 -5.9958 -5.9958 -5.4520 -5.4520 -4.5652 -4.5652 -4.4976 -4.4976 -4.2778 -4.2778 4.9473 4.9473 5.1436 5.1436 5.3259 5.3259 7.9173 7.9173 8.4486 8.4486 8.7327 8.7327 8.7562 8.7562 8.9853 8.9853 9.0302 9.0302 14.2506 14.2506 16.3824 16.3824 16.4300 16.4300 17.5596 17.5596 k = 0.0000 0.3125-0.0000 ( 2477 PWs) bands (ev): -22.8942 -22.8942 -10.8654 -10.8654 -10.6806 -10.6806 -9.6571 -9.6571 -9.6203 -9.6203 -9.2196 -9.2196 -7.9595 -7.9595 -6.0532 -6.0532 -5.4633 -5.4633 -4.5642 -4.5642 -4.4953 -4.4953 -4.2727 -4.2727 4.9547 4.9547 5.1479 5.1479 5.3466 5.3466 7.8579 7.8579 8.4243 8.4243 8.7258 8.7258 8.7505 8.7505 8.9709 8.9709 9.0152 9.0152 14.3945 14.3945 16.4475 16.4475 16.4938 16.4938 17.5731 17.5731 k = 0.0000 0.3250-0.0000 ( 2461 PWs) bands (ev): -22.8936 -22.8936 -10.8653 -10.8653 -10.6715 -10.6715 -9.6573 -9.6573 -9.6185 -9.6185 -9.2202 -9.2202 -7.9300 -7.9300 -6.1132 -6.1132 -5.4720 -5.4720 -4.5633 -4.5633 -4.4930 -4.4930 -4.2680 -4.2680 4.9617 4.9617 5.1519 5.1519 5.3674 5.3674 7.8006 7.8006 8.4011 8.4011 8.7197 8.7197 8.7457 8.7457 8.9564 8.9564 9.0001 9.0001 14.5367 14.5367 16.5110 16.5110 16.5559 16.5559 17.5864 17.5864 k = 0.0000 0.3375-0.0000 ( 2457 PWs) bands (ev): -22.8931 -22.8931 -10.8652 -10.8652 -10.6629 -10.6629 -9.6575 -9.6575 -9.6167 -9.6167 -9.2209 -9.2209 -7.8989 -7.8989 -6.1750 -6.1750 -5.4786 -5.4786 -4.5624 -4.5624 -4.4909 -4.4909 -4.2636 -4.2636 4.9683 4.9683 5.1558 5.1558 5.3883 5.3883 7.7457 7.7457 8.3789 8.3789 8.7145 8.7145 8.7418 8.7418 8.9420 8.9420 8.9850 8.9850 14.6766 14.6766 16.5723 16.5723 16.6157 16.6157 17.5992 17.5992 k = 0.0000 0.3500-0.0000 ( 2465 PWs) bands (ev): -22.8926 -22.8926 -10.8651 -10.8651 -10.6547 -10.6547 -9.6577 -9.6577 -9.6150 -9.6150 -9.2215 -9.2215 -7.8664 -7.8664 -6.2379 -6.2379 -5.4835 -5.4835 -4.5616 -4.5616 -4.4889 -4.4889 -4.2595 -4.2595 4.9744 4.9744 5.1594 5.1594 5.4089 5.4089 7.6934 7.6934 8.3580 8.3580 8.7101 8.7101 8.7388 8.7388 8.9277 8.9277 8.9700 8.9700 14.8134 14.8134 16.6309 16.6309 16.6729 16.6729 17.6116 17.6116 k = 0.0000 0.3625-0.0000 ( 2465 PWs) bands (ev): -22.8921 -22.8921 -10.8650 -10.8650 -10.6471 -10.6471 -9.6579 -9.6579 -9.6135 -9.6135 -9.2221 -9.2221 -7.8324 -7.8324 -6.3012 -6.3012 -5.4873 -5.4873 -4.5608 -4.5608 -4.4869 -4.4869 -4.2557 -4.2557 4.9800 4.9800 5.1628 5.1628 5.4290 5.4290 7.6440 7.6440 8.3384 8.3384 8.7067 8.7067 8.7368 8.7368 8.9137 8.9137 8.9551 8.9551 14.9462 14.9462 16.6863 16.6863 16.7272 16.7272 17.6233 17.6233 k = 0.0000 0.3750-0.0000 ( 2461 PWs) bands (ev): -22.8917 -22.8917 -10.8649 -10.8649 -10.6400 -10.6400 -9.6581 -9.6581 -9.6120 -9.6120 -9.2226 -9.2226 -7.7974 -7.7974 -6.3643 -6.3643 -5.4901 -5.4901 -4.5601 -4.5601 -4.4851 -4.4851 -4.2522 -4.2522 4.9852 4.9852 5.1660 5.1660 5.4486 5.4486 7.5976 7.5976 8.3203 8.3203 8.7041 8.7041 8.7357 8.7357 8.9000 8.9000 8.9404 8.9404 15.0740 15.0740 16.7381 16.7381 16.7782 16.7782 17.6344 17.6344 k = 0.0000 0.3875-0.0000 ( 2465 PWs) bands (ev): -22.8913 -22.8913 -10.8648 -10.8648 -10.6334 -10.6334 -9.6583 -9.6583 -9.6106 -9.6106 -9.2231 -9.2231 -7.7614 -7.7614 -6.4264 -6.4264 -5.4922 -5.4922 -4.5594 -4.5594 -4.4835 -4.4835 -4.2490 -4.2490 4.9899 4.9899 5.1689 5.1689 5.4673 5.4673 7.5545 7.5545 8.3036 8.3036 8.7024 8.7024 8.7356 8.7356 8.8867 8.8867 8.9261 8.9261 15.1957 15.1957 16.7858 16.7858 16.8255 16.8255 17.6448 17.6448 k = 0.0000 0.4000-0.0000 ( 2464 PWs) bands (ev): -22.8909 -22.8909 -10.8647 -10.8647 -10.6275 -10.6275 -9.6584 -9.6584 -9.6094 -9.6094 -9.2236 -9.2236 -7.7250 -7.7250 -6.4869 -6.4869 -5.4938 -5.4938 -4.5587 -4.5587 -4.4819 -4.4819 -4.2462 -4.2462 4.9942 4.9942 5.1716 5.1716 5.4849 5.4849 7.5150 7.5150 8.2885 8.2885 8.7015 8.7015 8.7363 8.7363 8.8739 8.8739 8.9122 8.9122 15.3100 15.3100 16.8291 16.8291 16.8689 16.8689 17.6543 17.6543 k = 0.0000 0.4125-0.0000 ( 2464 PWs) bands (ev): -22.8906 -22.8906 -10.8646 -10.8646 -10.6223 -10.6223 -9.6586 -9.6586 -9.6083 -9.6083 -9.2240 -9.2240 -7.6885 -7.6885 -6.5451 -6.5451 -5.4949 -5.4949 -4.5582 -4.5582 -4.4806 -4.4806 -4.2436 -4.2436 4.9979 4.9979 5.1739 5.1739 5.5012 5.5012 7.4794 7.4794 8.2750 8.2750 8.7014 8.7014 8.7379 8.7379 8.8619 8.8619 8.8989 8.8989 15.4158 15.4158 16.8675 16.8675 16.9079 16.9079 17.6629 17.6629 k = 0.0000 0.4250-0.0000 ( 2456 PWs) bands (ev): -22.8903 -22.8903 -10.8646 -10.8646 -10.6177 -10.6177 -9.6587 -9.6587 -9.6073 -9.6073 -9.2243 -9.2243 -7.6528 -7.6528 -6.6000 -6.6000 -5.4958 -5.4958 -4.5577 -4.5577 -4.4794 -4.4794 -4.2414 -4.2414 5.0011 5.0011 5.1760 5.1760 5.5160 5.5160 7.4478 7.4478 8.2632 8.2632 8.7020 8.7020 8.7403 8.7403 8.8507 8.8507 8.8863 8.8863 15.5116 15.5116 16.9010 16.9010 16.9423 16.9423 17.6705 17.6705 k = 0.0000 0.4375-0.0000 ( 2456 PWs) bands (ev): -22.8900 -22.8900 -10.8645 -10.8645 -10.6137 -10.6137 -9.6588 -9.6588 -9.6065 -9.6065 -9.2246 -9.2246 -7.6187 -7.6187 -6.6507 -6.6507 -5.4963 -5.4963 -4.5572 -4.5572 -4.4783 -4.4783 -4.2395 -4.2395 5.0039 5.0039 5.1777 5.1777 5.5290 5.5290 7.4206 7.4206 8.2531 8.2531 8.7030 8.7030 8.7432 8.7432 8.8405 8.8405 8.8746 8.8746 15.5960 15.5960 16.9292 16.9292 16.9719 16.9719 17.6771 17.6771 k = 0.0000 0.4500-0.0000 ( 2456 PWs) bands (ev): -22.8898 -22.8898 -10.8645 -10.8645 -10.6105 -10.6105 -9.6589 -9.6589 -9.6058 -9.6058 -9.2249 -9.2249 -7.5873 -7.5873 -6.6957 -6.6957 -5.4967 -5.4967 -4.5569 -4.5569 -4.4775 -4.4775 -4.2380 -4.2380 5.0062 5.0062 5.1792 5.1792 5.5400 5.5400 7.3980 7.3980 8.2449 8.2449 8.7044 8.7044 8.7465 8.7465 8.8315 8.8315 8.8641 8.8641 15.6676 15.6676 16.9521 16.9521 16.9964 16.9964 17.6825 17.6825 k = 0.0000 0.4625-0.0000 ( 2456 PWs) bands (ev): -22.8897 -22.8897 -10.8644 -10.8644 -10.6080 -10.6080 -9.6589 -9.6589 -9.6053 -9.6053 -9.2251 -9.2251 -7.5602 -7.5602 -6.7336 -6.7336 -5.4970 -5.4970 -4.5566 -4.5566 -4.4768 -4.4768 -4.2368 -4.2368 5.0079 5.0079 5.1803 5.1803 5.5487 5.5487 7.3802 7.3802 8.2384 8.2384 8.7060 8.7060 8.7498 8.7498 8.8241 8.8241 8.8551 8.8551 15.7251 15.7251 16.9698 16.9698 17.0157 17.0157 17.6868 17.6868 k = 0.0000 0.4750-0.0000 ( 2464 PWs) bands (ev): -22.8895 -22.8895 -10.8644 -10.8644 -10.6062 -10.6062 -9.6590 -9.6590 -9.6049 -9.6049 -9.2252 -9.2252 -7.5390 -7.5390 -6.7626 -6.7626 -5.4972 -5.4972 -4.5564 -4.5564 -4.4763 -4.4763 -4.2359 -4.2359 5.0092 5.0092 5.1811 5.1811 5.5551 5.5551 7.3673 7.3673 8.2337 8.2337 8.7074 8.7074 8.7528 8.7528 8.8185 8.8185 8.8480 8.8480 15.7671 15.7671 16.9823 16.9823 17.0296 17.0296 17.6899 17.6899 k = 0.0000 0.4875-0.0000 ( 2476 PWs) bands (ev): -22.8895 -22.8895 -10.8644 -10.8644 -10.6051 -10.6051 -9.6590 -9.6590 -9.6047 -9.6047 -9.2253 -9.2253 -7.5254 -7.5254 -6.7809 -6.7809 -5.4973 -5.4973 -4.5563 -4.5563 -4.4761 -4.4761 -4.2354 -4.2354 5.0099 5.0099 5.1816 5.1816 5.5590 5.5590 7.3595 7.3595 8.2309 8.2309 8.7083 8.7083 8.7549 8.7549 8.8150 8.8150 8.8435 8.8435 15.7928 15.7928 16.9898 16.9898 17.0379 17.0379 17.6918 17.6918 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -22.8895 -22.8895 -10.8644 -10.8644 -10.6047 -10.6047 -9.6590 -9.6590 -9.6046 -9.6046 -9.2253 -9.2253 -7.5207 -7.5207 -6.7871 -6.7871 -5.4973 -5.4973 -4.5563 -4.5563 -4.4760 -4.4760 -4.2353 -4.2353 5.0102 5.0102 5.1817 5.1817 5.5603 5.5603 7.3569 7.3569 8.2300 8.2300 8.7087 8.7087 8.7557 8.7557 8.8138 8.8138 8.8419 8.8419 15.8014 15.8014 16.9922 16.9922 17.0407 17.0407 17.6924 17.6924 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -22.8895 -22.8895 -10.8644 -10.8644 -10.6047 -10.6047 -9.6590 -9.6590 -9.6046 -9.6046 -9.2253 -9.2253 -7.5207 -7.5207 -6.7871 -6.7871 -5.4973 -5.4973 -4.5563 -4.5563 -4.4760 -4.4760 -4.2353 -4.2353 5.0102 5.0102 5.1817 5.1817 5.5603 5.5603 7.3569 7.3569 8.2300 8.2300 8.7087 8.7087 8.7557 8.7557 8.8138 8.8138 8.8419 8.8419 15.8014 15.8014 16.9922 16.9922 17.0407 17.0407 17.6924 17.6924 k = 0.0125 0.5000-0.0000 ( 2474 PWs) bands (ev): -22.8894 -22.8894 -10.8641 -10.8641 -10.6045 -10.6045 -9.6590 -9.6590 -9.6045 -9.6045 -9.2254 -9.2254 -7.5203 -7.5203 -6.7876 -6.7876 -5.4972 -5.4972 -4.5581 -4.5581 -4.4758 -4.4758 -4.2355 -4.2355 5.0004 5.0004 5.1689 5.1689 5.5855 5.5855 7.3562 7.3562 8.2272 8.2272 8.7105 8.7105 8.7575 8.7575 8.8137 8.8137 8.8418 8.8418 15.8030 15.8030 16.9944 16.9944 17.0419 17.0419 17.6942 17.6942 k = 0.0250 0.5000-0.0000 ( 2470 PWs) bands (ev): -22.8894 -22.8894 -10.8631 -10.8631 -10.6039 -10.6039 -9.6588 -9.6588 -9.6041 -9.6041 -9.2254 -9.2254 -7.5193 -7.5193 -6.7890 -6.7890 -5.4966 -5.4966 -4.5636 -4.5636 -4.4755 -4.4755 -4.2362 -4.2362 4.9678 4.9678 5.1451 5.1451 5.6496 5.6496 7.3539 7.3539 8.2193 8.2193 8.7143 8.7143 8.7645 8.7645 8.8131 8.8131 8.8415 8.8415 15.8079 15.8079 17.0007 17.0007 17.0455 17.0455 17.6994 17.6994 k = 0.0375 0.5000-0.0000 ( 2462 PWs) bands (ev): -22.8893 -22.8893 -10.8615 -10.8615 -10.6029 -10.6029 -9.6585 -9.6585 -9.6035 -9.6035 -9.2255 -9.2255 -7.5175 -7.5175 -6.7914 -6.7914 -5.4958 -5.4958 -4.5727 -4.5727 -4.4749 -4.4749 -4.2374 -4.2374 4.9113 4.9113 5.1290 5.1290 5.7349 5.7349 7.3502 7.3502 8.2071 8.2071 8.7163 8.7163 8.7793 8.7793 8.8118 8.8118 8.8415 8.8415 15.8161 15.8161 17.0110 17.0110 17.0518 17.0518 17.7082 17.7082 k = 0.0500 0.5000-0.0000 ( 2462 PWs) bands (ev): -22.8891 -22.8891 -10.8592 -10.8592 -10.6015 -10.6015 -9.6582 -9.6582 -9.6025 -9.6025 -9.2257 -9.2257 -7.5151 -7.5151 -6.7947 -6.7947 -5.4946 -5.4946 -4.5854 -4.5854 -4.4740 -4.4740 -4.2390 -4.2390 4.8386 4.8386 5.1228 5.1228 5.8315 5.8315 7.3448 7.3448 8.1921 8.1921 8.7149 8.7149 8.8024 8.8024 8.8092 8.8092 8.8424 8.8424 15.8276 15.8276 17.0247 17.0247 17.0612 17.0612 17.7204 17.7204 k = 0.0625 0.5000-0.0000 ( 2462 PWs) bands (ev): -22.8890 -22.8890 -10.8564 -10.8564 -10.5996 -10.5996 -9.6577 -9.6577 -9.6014 -9.6014 -9.2259 -9.2259 -7.5120 -7.5120 -6.7989 -6.7989 -5.4932 -5.4932 -4.6018 -4.6018 -4.4728 -4.4728 -4.2410 -4.2410 4.7583 4.7583 5.1227 5.1227 5.9345 5.9345 7.3376 7.3376 8.1756 8.1756 8.7106 8.7106 8.8048 8.8048 8.8320 8.8320 8.8445 8.8445 15.8424 15.8424 17.0407 17.0407 17.0747 17.0747 17.7359 17.7359 k = 0.0750 0.5000-0.0000 ( 2466 PWs) bands (ev): -22.8887 -22.8887 -10.8530 -10.8530 -10.5973 -10.5973 -9.6571 -9.6571 -9.5999 -9.5999 -9.2262 -9.2262 -7.5081 -7.5081 -6.8039 -6.8039 -5.4914 -5.4914 -4.6217 -4.6217 -4.4715 -4.4715 -4.2433 -4.2433 4.6751 4.6751 5.1264 5.1264 6.0412 6.0412 7.3286 7.3286 8.1586 8.1586 8.7042 8.7042 8.7987 8.7987 8.8478 8.8478 8.8666 8.8666 15.8604 15.8604 17.0574 17.0574 17.0941 17.0941 17.7547 17.7547 k = 0.0875 0.5000-0.0000 ( 2464 PWs) bands (ev): -22.8885 -22.8885 -10.8492 -10.8492 -10.5945 -10.5945 -9.6565 -9.6565 -9.5981 -9.5981 -9.2264 -9.2264 -7.5036 -7.5036 -6.8097 -6.8097 -5.4894 -5.4894 -4.6450 -4.6450 -4.4698 -4.4698 -4.2461 -4.2461 4.5914 4.5914 5.1326 5.1326 6.1504 6.1504 7.3177 7.3177 8.1423 8.1423 8.6960 8.6960 8.7908 8.7908 8.8526 8.8526 8.9045 8.9045 15.8818 15.8818 17.0739 17.0739 17.1199 17.1199 17.7767 17.7767 k = 0.1000 0.5000-0.0000 ( 2472 PWs) bands (ev): -22.8882 -22.8882 -10.8449 -10.8449 -10.5913 -10.5913 -9.6558 -9.6558 -9.5960 -9.5960 -9.2268 -9.2268 -7.4983 -7.4983 -6.8163 -6.8163 -5.4872 -5.4872 -4.6717 -4.6717 -4.4679 -4.4679 -4.2491 -4.2491 4.5085 4.5085 5.1407 5.1407 6.2610 6.2610 7.3047 7.3047 8.1273 8.1273 8.6863 8.6863 8.7814 8.7814 8.8587 8.8587 8.9450 8.9450 15.9065 15.9065 17.0906 17.0906 17.1519 17.1519 17.8017 17.8017 k = 0.1125 0.5000-0.0000 ( 2472 PWs) bands (ev): -22.8879 -22.8879 -10.8402 -10.8402 -10.5876 -10.5876 -9.6551 -9.6551 -9.5935 -9.5935 -9.2271 -9.2271 -7.4923 -7.4923 -6.8237 -6.8237 -5.4849 -5.4849 -4.7017 -4.7017 -4.4658 -4.4658 -4.2524 -4.2524 4.4272 4.4272 5.1505 5.1505 6.3724 6.3724 7.2897 7.2897 8.1143 8.1143 8.6754 8.6754 8.7705 8.7705 8.8658 8.8658 8.9873 8.9873 15.9346 15.9346 17.1081 17.1081 17.1892 17.1892 17.8296 17.8296 k = 0.1250 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8875 -22.8875 -10.8352 -10.8352 -10.5833 -10.5833 -9.6544 -9.6544 -9.5906 -9.5906 -9.2275 -9.2275 -7.4857 -7.4857 -6.8316 -6.8316 -5.4823 -5.4823 -4.7348 -4.7348 -4.4635 -4.4635 -4.2559 -4.2559 4.3479 4.3479 5.1615 5.1615 6.4840 6.4840 7.2726 7.2726 8.1035 8.1035 8.6634 8.6634 8.7583 8.7583 8.8741 8.8741 9.0310 9.0310 15.9660 15.9660 17.1268 17.1268 17.2314 17.2314 17.8602 17.8602 k = 0.1375 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8872 -22.8872 -10.8300 -10.8300 -10.5786 -10.5786 -9.6536 -9.6536 -9.5874 -9.5874 -9.2279 -9.2279 -7.4782 -7.4782 -6.8402 -6.8402 -5.4797 -5.4797 -4.7709 -4.7709 -4.4610 -4.4610 -4.2597 -4.2597 4.2711 4.2711 5.1739 5.1739 6.5953 6.5953 7.2536 7.2536 8.0952 8.0952 8.6503 8.6503 8.7449 8.7449 8.8835 8.8835 9.0757 9.0757 16.0007 16.0007 17.1468 17.1468 17.2781 17.2781 17.8934 17.8934 k = 0.1500 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8867 -22.8867 -10.8246 -10.8246 -10.5734 -10.5734 -9.6528 -9.6528 -9.5837 -9.5837 -9.2284 -9.2284 -7.4701 -7.4701 -6.8492 -6.8492 -5.4770 -5.4770 -4.8098 -4.8098 -4.4583 -4.4583 -4.2636 -4.2636 4.1967 4.1967 5.1873 5.1873 6.7058 6.7058 7.2326 7.2326 8.0896 8.0896 8.6364 8.6364 8.7304 8.7304 8.8940 8.8940 9.1210 9.1210 16.0388 16.0388 17.1683 17.1683 17.3292 17.3292 17.9290 17.9290 k = 0.1625 0.5000-0.0000 ( 2484 PWs) bands (ev): -22.8863 -22.8863 -10.8192 -10.8192 -10.5677 -10.5677 -9.6521 -9.6521 -9.5797 -9.5797 -9.2289 -9.2289 -7.4612 -7.4612 -6.8588 -6.8588 -5.4744 -5.4744 -4.8513 -4.8513 -4.4554 -4.4554 -4.2677 -4.2677 4.1251 4.1251 5.2018 5.2018 6.8149 6.8149 7.2101 7.2101 8.0866 8.0866 8.6217 8.6217 8.7148 8.7148 8.9057 8.9057 9.1666 9.1666 16.0803 16.0803 17.1911 17.1911 17.3844 17.3844 17.9666 17.9666 k = 0.1750 0.5000-0.0000 ( 2484 PWs) bands (ev): -22.8859 -22.8859 -10.8137 -10.8137 -10.5614 -10.5614 -9.6513 -9.6513 -9.5751 -9.5751 -9.2294 -9.2294 -7.4516 -7.4516 -6.8687 -6.8687 -5.4717 -5.4717 -4.8952 -4.8952 -4.4524 -4.4524 -4.2720 -4.2720 4.0562 4.0562 5.2173 5.2173 6.9222 6.9222 7.1865 7.1865 8.0861 8.0861 8.6063 8.6063 8.6982 8.6982 8.9185 8.9185 9.2124 9.2124 16.1250 16.1250 17.2152 17.2152 17.4437 17.4437 18.0063 18.0063 k = 0.1875 0.5000-0.0000 ( 2484 PWs) bands (ev): -22.8854 -22.8854 -10.8082 -10.8082 -10.5547 -10.5547 -9.6506 -9.6506 -9.5702 -9.5702 -9.2299 -9.2299 -7.4413 -7.4413 -6.8789 -6.8789 -5.4692 -5.4692 -4.9413 -4.9413 -4.4493 -4.4493 -4.2763 -4.2763 3.9902 3.9902 5.2336 5.2336 7.0261 7.0261 7.1627 7.1627 8.0879 8.0879 8.5903 8.5903 8.6807 8.6807 8.9325 8.9325 9.2580 9.2580 16.1731 16.1731 17.2406 17.2406 17.5069 17.5069 18.0475 18.0475 k = 0.2000 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8849 -22.8849 -10.8029 -10.8029 -10.5475 -10.5475 -9.6499 -9.6499 -9.5648 -9.5648 -9.2304 -9.2304 -7.4302 -7.4302 -6.8894 -6.8894 -5.4669 -5.4669 -4.9893 -4.9893 -4.4462 -4.4462 -4.2807 -4.2807 3.9271 3.9271 5.2506 5.2506 7.1103 7.1103 7.1553 7.1553 8.0919 8.0919 8.5739 8.5739 8.6625 8.6625 8.9477 8.9477 9.3034 9.3034 16.2244 16.2244 17.2671 17.2671 17.5739 17.5739 18.0901 18.0901 k = 0.2125 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8844 -22.8844 -10.7977 -10.7977 -10.5398 -10.5398 -9.6493 -9.6493 -9.5589 -9.5589 -9.2310 -9.2310 -7.4183 -7.4183 -6.9000 -6.9000 -5.4649 -5.4649 -5.0389 -5.0389 -4.4429 -4.4429 -4.2851 -4.2851 3.8669 3.8669 5.2683 5.2683 7.1011 7.1011 7.2376 7.2376 8.0979 8.0979 8.5571 8.5571 8.6435 8.6435 8.9643 8.9643 9.3483 9.3483 16.2788 16.2788 17.2947 17.2947 17.6445 17.6445 18.1332 18.1332 k = 0.2250 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8839 -22.8839 -10.7926 -10.7926 -10.5318 -10.5318 -9.6486 -9.6486 -9.5527 -9.5527 -9.2315 -9.2315 -7.4057 -7.4057 -6.9108 -6.9108 -5.4633 -5.4633 -5.0899 -5.0899 -4.4397 -4.4397 -4.2895 -4.2895 3.8096 3.8096 5.2866 5.2866 7.0751 7.0751 7.3330 7.3330 8.1055 8.1055 8.5402 8.5402 8.6240 8.6240 8.9821 8.9821 9.3926 9.3926 16.3363 16.3363 17.3233 17.3233 17.7184 17.7184 18.1585 18.1585 k = 0.2375 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8834 -22.8834 -10.7879 -10.7879 -10.5235 -10.5235 -9.6480 -9.6480 -9.5460 -9.5460 -9.2321 -9.2321 -7.3924 -7.3924 -6.9215 -6.9215 -5.4624 -5.4624 -5.1416 -5.1416 -4.4364 -4.4364 -4.2938 -4.2938 3.7552 3.7552 5.3054 5.3054 7.0477 7.0477 7.4260 7.4260 8.1147 8.1147 8.5231 8.5231 8.6039 8.6039 9.0013 9.0013 9.4361 9.4361 16.3967 16.3967 17.3527 17.3527 17.7956 17.7956 18.1218 18.1218 k = 0.2500 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.8829 -22.8829 -10.7833 -10.7833 -10.5148 -10.5148 -9.6475 -9.6475 -9.5389 -9.5389 -9.2327 -9.2327 -7.3783 -7.3783 -6.9323 -6.9323 -5.4626 -5.4626 -5.1936 -5.1936 -4.4332 -4.4332 -4.2982 -4.2982 3.7036 3.7036 5.3246 5.3246 7.0199 7.0199 7.5152 7.5152 8.1250 8.1250 8.5059 8.5059 8.5835 8.5835 9.0218 9.0218 9.4787 9.4787 16.4596 16.4596 17.3828 17.3828 17.8758 17.8758 18.0826 18.0826 k = 0.2625 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8824 -22.8824 -10.7791 -10.7791 -10.5060 -10.5060 -9.6470 -9.6470 -9.5314 -9.5314 -9.2332 -9.2332 -7.3635 -7.3635 -6.9429 -6.9429 -5.4645 -5.4645 -5.2448 -5.2448 -4.4300 -4.4300 -4.3024 -4.3024 3.6549 3.6549 5.3440 5.3440 6.9922 6.9922 7.6002 7.6002 8.1363 8.1363 8.4889 8.4889 8.5628 8.5628 9.0437 9.0437 9.5203 9.5203 16.5250 16.5250 17.4135 17.4135 17.9583 17.9583 18.0461 18.0461 k = 0.2750 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8818 -22.8818 -10.7751 -10.7751 -10.4971 -10.4971 -9.6465 -9.6465 -9.5236 -9.5236 -9.2338 -9.2338 -7.3479 -7.3479 -6.9533 -6.9533 -5.4696 -5.4696 -5.2937 -5.2937 -4.4269 -4.4269 -4.3064 -4.3064 3.6091 3.6091 5.3635 5.3635 6.9649 6.9649 7.6806 7.6806 8.1484 8.1484 8.4721 8.4721 8.5420 8.5420 9.0669 9.0669 9.5606 9.5606 16.5923 16.5923 17.4447 17.4447 18.0094 18.0094 18.0466 18.0466 k = 0.2875 0.5000-0.0000 ( 2484 PWs) bands (ev): -22.8813 -22.8813 -10.7714 -10.7714 -10.4881 -10.4881 -9.6461 -9.6461 -9.5156 -9.5156 -9.2343 -9.2343 -7.3317 -7.3317 -6.9635 -6.9635 -5.4808 -5.4808 -5.3370 -5.3370 -4.4239 -4.4239 -4.3104 -4.3104 3.5660 3.5660 5.3831 5.3831 6.9381 6.9381 7.7561 7.7561 8.1610 8.1610 8.4556 8.4556 8.5211 8.5211 9.0914 9.0914 9.5997 9.5997 16.6610 16.6610 17.4761 17.4761 17.9809 17.9809 18.1325 18.1325 k = 0.3000 0.5000-0.0000 ( 2488 PWs) bands (ev): -22.8808 -22.8808 -10.7680 -10.7680 -10.4792 -10.4792 -9.6457 -9.6457 -9.5073 -9.5073 -9.2349 -9.2349 -7.3148 -7.3148 -6.9734 -6.9734 -5.5026 -5.5026 -5.3700 -5.3700 -4.4211 -4.4211 -4.3141 -4.3141 3.5257 3.5257 5.4026 5.4026 6.9121 6.9121 7.8265 7.8265 8.1740 8.1740 8.4394 8.4394 8.5004 8.5004 9.1170 9.1170 9.6373 9.6373 16.7305 16.7305 17.5076 17.5076 17.9557 17.9557 18.2214 18.2214 k = 0.3125 0.5000-0.0000 ( 2486 PWs) bands (ev): -22.8804 -22.8804 -10.7648 -10.7648 -10.4704 -10.4704 -9.6453 -9.6453 -9.4989 -9.4989 -9.2354 -9.2354 -7.2973 -7.2973 -6.9829 -6.9829 -5.5370 -5.5370 -5.3903 -5.3903 -4.4184 -4.4184 -4.3175 -4.3175 3.4880 3.4880 5.4218 5.4218 6.8870 6.8870 7.8917 7.8917 8.1871 8.1871 8.4238 8.4238 8.4799 8.4799 9.1436 9.1436 9.6733 9.6733 16.7997 16.7997 17.5390 17.5390 17.9361 17.9361 18.3113 18.3113 k = 0.3250 0.5000-0.0000 ( 2478 PWs) bands (ev): -22.8799 -22.8799 -10.7619 -10.7619 -10.4618 -10.4618 -9.6450 -9.6450 -9.4903 -9.4903 -9.2359 -9.2359 -7.2793 -7.2793 -6.9919 -6.9919 -5.5808 -5.5808 -5.4009 -5.4009 -4.4159 -4.4159 -4.3208 -4.3208 3.4531 3.4531 5.4407 5.4407 6.8629 6.8629 7.9515 7.9515 8.2002 8.2002 8.4087 8.4087 8.4598 8.4598 9.1710 9.1710 9.7077 9.7077 16.8676 16.8676 17.5701 17.5701 17.9233 17.9233 18.4014 18.4014 k = 0.3375 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8794 -22.8794 -10.7593 -10.7593 -10.4535 -10.4535 -9.6447 -9.6447 -9.4818 -9.4818 -9.2364 -9.2364 -7.2609 -7.2609 -7.0004 -7.0004 -5.6292 -5.6292 -5.4063 -5.4063 -4.4137 -4.4137 -4.3237 -4.3237 3.4208 3.4208 5.4591 5.4591 6.8400 6.8400 8.0061 8.0061 8.2132 8.2132 8.3943 8.3943 8.4403 8.4403 9.1988 9.1988 9.7402 9.7402 16.9327 16.9327 17.6008 17.6008 17.9188 17.9188 18.4904 18.4904 k = 0.3500 0.5000-0.0000 ( 2480 PWs) bands (ev): -22.8790 -22.8790 -10.7569 -10.7569 -10.4456 -10.4456 -9.6444 -9.6444 -9.4734 -9.4734 -9.2368 -9.2368 -7.2422 -7.2422 -7.0084 -7.0084 -5.6793 -5.6793 -5.4090 -5.4090 -4.4117 -4.4117 -4.3263 -4.3263 3.3911 3.3911 5.4769 5.4769 6.8184 6.8184 8.0555 8.0555 8.2258 8.2258 8.3806 8.3806 8.4214 8.4214 9.2267 9.2267 9.7708 9.7708 16.9933 16.9933 17.6308 17.6308 17.9241 17.9241 18.5753 18.5753 k = 0.3625 0.5000-0.0000 ( 2472 PWs) bands (ev): -22.8786 -22.8786 -10.7548 -10.7548 -10.4380 -10.4380 -9.6441 -9.6441 -9.4651 -9.4651 -9.2373 -9.2373 -7.2233 -7.2233 -7.0156 -7.0156 -5.7294 -5.7294 -5.4103 -5.4103 -4.4099 -4.4099 -4.3286 -4.3286 3.3639 3.3639 5.4939 5.4939 6.7982 6.7982 8.0997 8.0997 8.2379 8.2379 8.3677 8.3677 8.4034 8.4034 9.2544 9.2544 9.7994 9.7994 17.0477 17.0477 17.6599 17.6599 17.9410 17.9410 18.6449 18.6449 k = 0.3750 0.5000-0.0000 ( 2462 PWs) bands (ev): -22.8782 -22.8782 -10.7529 -10.7529 -10.4310 -10.4310 -9.6439 -9.6439 -9.4571 -9.4571 -9.2377 -9.2377 -7.2046 -7.2046 -7.0221 -7.0221 -5.7784 -5.7784 -5.4108 -5.4108 -4.4085 -4.4085 -4.3306 -4.3306 3.3392 3.3392 5.5100 5.5100 6.7795 6.7795 8.1391 8.1391 8.2494 8.2494 8.3557 8.3557 8.3864 8.3864 9.2815 9.2815 9.8259 9.8259 17.0944 17.0944 17.6879 17.6879 17.9706 17.9706 18.6894 18.6894 k = 0.3875 0.5000-0.0000 ( 2468 PWs) bands (ev): -22.8779 -22.8779 -10.7512 -10.7512 -10.4245 -10.4245 -9.6437 -9.6437 -9.4495 -9.4495 -9.2380 -9.2380 -7.1863 -7.1863 -7.0277 -7.0277 -5.8257 -5.8257 -5.4110 -5.4110 -4.4072 -4.4072 -4.3323 -4.3323 3.3170 3.3170 5.5251 5.5251 6.7623 6.7623 8.1738 8.1738 8.2602 8.2602 8.3446 8.3446 8.3705 8.3705 9.3074 9.3074 9.8502 9.8502 17.1325 17.1325 17.7146 17.7146 18.0138 18.0138 18.7243 18.7243 k = 0.4000 0.5000-0.0000 ( 2468 PWs) bands (ev): -22.8775 -22.8775 -10.7497 -10.7497 -10.4185 -10.4185 -9.6435 -9.6435 -9.4424 -9.4424 -9.2384 -9.2384 -7.1688 -7.1688 -7.0322 -7.0322 -5.8704 -5.8704 -5.4109 -5.4109 -4.4063 -4.4063 -4.3337 -4.3337 3.2972 3.2972 5.5390 5.5390 6.7467 6.7467 8.2040 8.2040 8.2702 8.2702 8.3344 8.3344 8.3560 8.3560 9.3320 9.3320 9.8722 9.8722 17.1620 17.1620 17.7396 17.7396 18.0701 18.0701 18.7548 18.7548 k = 0.4125 0.5000-0.0000 ( 2468 PWs) bands (ev): -22.8772 -22.8772 -10.7484 -10.7484 -10.4132 -10.4132 -9.6434 -9.6434 -9.4358 -9.4358 -9.2387 -9.2387 -7.1526 -7.1526 -7.0355 -7.0355 -5.9121 -5.9121 -5.4108 -5.4108 -4.4055 -4.4055 -4.3348 -4.3348 3.2798 3.2798 5.5515 5.5515 6.7329 6.7329 8.2301 8.2301 8.2792 8.2792 8.3253 8.3253 8.3428 8.3428 9.3547 9.3547 9.8918 9.8918 17.1837 17.1837 17.7626 17.7626 18.1386 18.1386 18.7818 18.7818 k = 0.4250 0.5000-0.0000 ( 2468 PWs) bands (ev): -22.8770 -22.8770 -10.7473 -10.7473 -10.4085 -10.4085 -9.6432 -9.6432 -9.4299 -9.4299 -9.2389 -9.2389 -7.1382 -7.1382 -7.0374 -7.0374 -5.9500 -5.9500 -5.4106 -5.4106 -4.4049 -4.4049 -4.3357 -4.3357 3.2649 3.2649 5.5627 5.5627 6.7208 6.7208 8.2521 8.2521 8.2872 8.2872 8.3171 8.3171 8.3313 8.3313 9.3751 9.3751 9.9089 9.9089 17.1989 17.1989 17.7834 17.7834 18.2173 18.2173 18.8051 18.8051 k = 0.4375 0.5000-0.0000 ( 2472 PWs) bands (ev): -22.8768 -22.8768 -10.7463 -10.7463 -10.4045 -10.4045 -9.6431 -9.6431 -9.4248 -9.4248 -9.2391 -9.2391 -7.1261 -7.1261 -7.0377 -7.0377 -5.9837 -5.9837 -5.4103 -5.4103 -4.4045 -4.4045 -4.3364 -4.3364 3.2522 3.2522 5.5724 5.5724 6.7104 6.7104 8.2703 8.2703 8.2940 8.2940 8.3101 8.3101 8.3215 8.3215 9.3930 9.3930 9.9235 9.9235 17.2091 17.2091 17.8017 17.8017 18.3043 18.3043 18.8245 18.8245 k = 0.4500 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8766 -22.8766 -10.7456 -10.7456 -10.4012 -10.4012 -9.6430 -9.6430 -9.4204 -9.4204 -9.2393 -9.2393 -7.1168 -7.1168 -7.0365 -7.0365 -6.0123 -6.0123 -5.4101 -5.4101 -4.4042 -4.4042 -4.3369 -4.3369 3.2419 3.2419 5.5804 5.5804 6.7019 6.7019 8.2848 8.2848 8.2994 8.2994 8.3043 8.3043 8.3137 8.3137 9.4081 9.4081 9.9355 9.9355 17.2156 17.2156 17.8171 17.8171 18.3971 18.3971 18.8399 18.8399 k = 0.4625 0.5000-0.0000 ( 2476 PWs) bands (ev): -22.8765 -22.8765 -10.7450 -10.7450 -10.3986 -10.3986 -9.6430 -9.6430 -9.4170 -9.4170 -9.2395 -9.2395 -7.1103 -7.1103 -7.0342 -7.0342 -6.0354 -6.0354 -5.4100 -5.4100 -4.4041 -4.4041 -4.3372 -4.3372 3.2339 3.2339 5.5867 5.5867 6.6953 6.6953 8.2953 8.2953 8.2992 8.2992 8.3043 8.3043 8.3082 8.3082 9.4200 9.4200 9.9449 9.9449 17.2196 17.2196 17.8295 17.8295 18.4929 18.4929 18.8509 18.8509 k = 0.4750 0.5000-0.0000 ( 2472 PWs) bands (ev): -22.8764 -22.8764 -10.7446 -10.7446 -10.3968 -10.3968 -9.6429 -9.6429 -9.4145 -9.4145 -9.2396 -9.2396 -7.1062 -7.1062 -7.0317 -7.0317 -6.0523 -6.0523 -5.4098 -5.4098 -4.4040 -4.4040 -4.3374 -4.3374 3.2282 3.2282 5.5913 5.5913 6.6905 6.6905 8.2945 8.2945 8.3024 8.3024 8.3048 8.3048 8.3085 8.3085 9.4287 9.4287 9.9516 9.9516 17.2218 17.2218 17.8384 17.8384 18.5879 18.5879 18.8578 18.8578 k = 0.4875 0.5000-0.0000 ( 2468 PWs) bands (ev): -22.8763 -22.8763 -10.7443 -10.7443 -10.3957 -10.3957 -9.6429 -9.6429 -9.4130 -9.4130 -9.2396 -9.2396 -7.1040 -7.1040 -7.0297 -7.0297 -6.0627 -6.0627 -5.4097 -5.4097 -4.4039 -4.4039 -4.3375 -4.3375 3.2248 3.2248 5.5941 5.5941 6.6876 6.6876 8.2922 8.2922 8.3006 8.3006 8.3084 8.3084 8.3108 8.3108 9.4339 9.4339 9.9557 9.9557 17.2230 17.2230 17.8439 17.8439 18.6730 18.6730 18.8614 18.8614 k = 0.5000 0.5000-0.0000 ( 2464 PWs) bands (ev): -22.8763 -22.8763 -10.7443 -10.7443 -10.3953 -10.3953 -9.6429 -9.6429 -9.4124 -9.4124 -9.2396 -9.2396 -7.1033 -7.1033 -7.0290 -7.0290 -6.0662 -6.0662 -5.4097 -5.4097 -4.4039 -4.4039 -4.3376 -4.3376 3.2236 3.2236 5.5950 5.5950 6.6867 6.6867 8.2915 8.2915 8.2999 8.2999 8.3095 8.3095 8.3119 8.3119 9.4357 9.4357 9.9571 9.9571 17.2233 17.2233 17.8457 17.8457 18.7160 18.7160 18.8625 18.8625 k = 0.5000 0.5000-0.0000 ( 2464 PWs) bands (ev): -22.8763 -22.8763 -10.7443 -10.7443 -10.3953 -10.3953 -9.6429 -9.6429 -9.4124 -9.4124 -9.2396 -9.2396 -7.1033 -7.1033 -7.0290 -7.0290 -6.0662 -6.0662 -5.4097 -5.4097 -4.4039 -4.4039 -4.3376 -4.3376 3.2236 3.2236 5.5950 5.5950 6.6867 6.6867 8.2915 8.2915 8.2999 8.2999 8.3095 8.3095 8.3119 8.3119 9.4357 9.4357 9.9571 9.9571 17.2233 17.2233 17.8457 17.8457 18.7160 18.7160 18.8625 18.8625 k = 0.4911 0.4911-0.0000 ( 2468 PWs) bands (ev): -22.8763 -22.8763 -10.7443 -10.7443 -10.3957 -10.3957 -9.6429 -9.6429 -9.4130 -9.4130 -9.2396 -9.2396 -7.1041 -7.1041 -7.0296 -7.0296 -6.0626 -6.0626 -5.4097 -5.4097 -4.4039 -4.4039 -4.3375 -4.3375 3.2248 3.2248 5.5941 5.5941 6.6877 6.6877 8.2923 8.2923 8.3006 8.3006 8.3085 8.3085 8.3107 8.3107 9.4339 9.4339 9.9557 9.9557 17.2229 17.2229 17.8439 17.8439 18.6721 18.6721 18.8614 18.8614 k = 0.4821 0.4821-0.0000 ( 2468 PWs) bands (ev): -22.8764 -22.8764 -10.7446 -10.7446 -10.3968 -10.3968 -9.6429 -9.6429 -9.4145 -9.4145 -9.2396 -9.2396 -7.1073 -7.1073 -7.0306 -7.0306 -6.0521 -6.0521 -5.4098 -5.4098 -4.4039 -4.4039 -4.3374 -4.3374 3.2283 3.2283 5.5912 5.5912 6.6906 6.6906 8.2944 8.2944 8.3024 8.3024 8.3054 8.3054 8.3079 8.3079 9.4285 9.4285 9.9516 9.9516 17.2217 17.2217 17.8381 17.8381 18.5844 18.5844 18.8583 18.8583 k = 0.4732 0.4732-0.0000 ( 2476 PWs) bands (ev): -22.8765 -22.8765 -10.7450 -10.7450 -10.3987 -10.3987 -9.6430 -9.6430 -9.4171 -9.4171 -9.2395 -9.2395 -7.1151 -7.1151 -7.0293 -7.0293 -6.0351 -6.0351 -5.4100 -5.4100 -4.4040 -4.4040 -4.3372 -4.3372 3.2341 3.2341 5.5866 5.5866 6.6955 6.6955 8.2971 8.2971 8.2979 8.2979 8.3026 8.3026 8.3093 8.3093 9.4196 9.4196 9.9449 9.9449 17.2190 17.2190 17.8282 17.8282 18.4857 18.4857 18.8531 18.8531 k = 0.4643 0.4643-0.0000 ( 2476 PWs) bands (ev): -22.8766 -22.8766 -10.7456 -10.7456 -10.4014 -10.4014 -9.6430 -9.6430 -9.4206 -9.4206 -9.2393 -9.2393 -7.1294 -7.1294 -7.0233 -7.0233 -6.0122 -6.0122 -5.4102 -5.4102 -4.4042 -4.4042 -4.3369 -4.3369 3.2422 3.2422 5.5801 5.5801 6.7023 6.7023 8.2875 8.2875 8.2968 8.2968 8.3014 8.3014 8.3165 8.3165 9.4072 9.4072 9.9358 9.9358 17.2138 17.2138 17.8135 17.8135 18.3857 18.3857 18.8458 18.8458 k = 0.4554 0.4554-0.0000 ( 2474 PWs) bands (ev): -22.8768 -22.8768 -10.7463 -10.7463 -10.4048 -10.4048 -9.6431 -9.6431 -9.4250 -9.4250 -9.2391 -9.2391 -7.1502 -7.1502 -7.0120 -7.0120 -5.9842 -5.9842 -5.4104 -5.4104 -4.4043 -4.4043 -4.3366 -4.3366 3.2525 3.2525 5.5719 5.5719 6.7111 6.7111 8.2742 8.2742 8.2896 8.2896 8.3056 8.3056 8.3265 8.3265 9.3916 9.3916 9.9246 9.9246 17.2046 17.2046 17.7930 17.7930 18.2899 18.2899 18.8364 18.8364 k = 0.4464 0.4464-0.0000 ( 2474 PWs) bands (ev): -22.8770 -22.8770 -10.7472 -10.7472 -10.4089 -10.4089 -9.6432 -9.6432 -9.4302 -9.4302 -9.2389 -9.2389 -7.1762 -7.1762 -6.9958 -6.9958 -5.9518 -5.9518 -5.4107 -5.4107 -4.4045 -4.4045 -4.3361 -4.3361 3.2651 3.2651 5.5621 5.5621 6.7219 6.7219 8.2574 8.2574 8.2811 8.2811 8.3106 8.3106 8.3388 8.3388 9.3728 9.3728 9.9115 9.9115 17.1896 17.1896 17.7650 17.7650 18.2033 18.2033 18.8249 18.8249 k = 0.4375 0.4375-0.0000 ( 2478 PWs) bands (ev): -22.8773 -22.8773 -10.7483 -10.7483 -10.4138 -10.4138 -9.6434 -9.6434 -9.4363 -9.4363 -9.2386 -9.2386 -7.2062 -7.2062 -6.9755 -6.9755 -5.9159 -5.9159 -5.4110 -5.4110 -4.4047 -4.4047 -4.3356 -4.3356 3.2798 3.2798 5.5508 5.5508 6.7346 6.7346 8.2370 8.2370 8.2715 8.2715 8.3164 8.3164 8.3532 8.3532 9.3512 9.3512 9.8968 9.8968 17.1662 17.1662 17.7279 17.7279 18.1306 18.1306 18.8113 18.8113 k = 0.4286 0.4286-0.0000 ( 2478 PWs) bands (ev): -22.8776 -22.8776 -10.7496 -10.7496 -10.4194 -10.4194 -9.6435 -9.6435 -9.4429 -9.4429 -9.2383 -9.2383 -7.2391 -7.2391 -6.9515 -6.9515 -5.8772 -5.8772 -5.4114 -5.4114 -4.4050 -4.4050 -4.3349 -4.3349 3.2968 3.2968 5.5380 5.5380 6.7494 6.7494 8.2126 8.2126 8.2610 8.2610 8.3229 8.3229 8.3696 8.3696 9.3271 9.3271 9.8808 9.8808 17.1315 17.1315 17.6817 17.6817 18.0749 18.0749 18.7955 18.7955 k = 0.4196 0.4196-0.0000 ( 2478 PWs) bands (ev): -22.8779 -22.8779 -10.7509 -10.7509 -10.4257 -10.4257 -9.6437 -9.6437 -9.4502 -9.4502 -9.2379 -9.2379 -7.2742 -7.2742 -6.9243 -6.9243 -5.8361 -5.8361 -5.4118 -5.4118 -4.4053 -4.4053 -4.3342 -4.3342 3.3158 3.3158 5.5240 5.5240 6.7661 6.7661 8.1839 8.1839 8.2499 8.2499 8.3302 8.3302 8.3877 8.3877 9.3010 9.3010 9.8638 9.8638 17.0830 17.0830 17.6288 17.6288 18.0363 18.0363 18.7777 18.7777 k = 0.4107 0.4107-0.0000 ( 2468 PWs) bands (ev): -22.8783 -22.8783 -10.7525 -10.7525 -10.4327 -10.4327 -9.6438 -9.6438 -9.4579 -9.4579 -9.2375 -9.2375 -7.3109 -7.3109 -6.8940 -6.8940 -5.7934 -5.7934 -5.4121 -5.4121 -4.4056 -4.4056 -4.3333 -4.3333 3.3368 3.3368 5.5087 5.5087 6.7848 6.7848 8.1506 8.1506 8.2383 8.2383 8.3383 8.3383 8.4075 8.4075 9.2735 9.2735 9.8460 9.8460 17.0189 17.0189 17.5734 17.5734 18.0123 18.0123 18.7577 18.7577 k = 0.4018 0.4018-0.0000 ( 2474 PWs) bands (ev): -22.8787 -22.8787 -10.7542 -10.7542 -10.4404 -10.4404 -9.6440 -9.6440 -9.4661 -9.4661 -9.2371 -9.2371 -7.3485 -7.3485 -6.8609 -6.8609 -5.7494 -5.7494 -5.4126 -5.4126 -4.4059 -4.4059 -4.3324 -4.3324 3.3599 3.3599 5.4925 5.4925 6.8056 6.8056 8.1125 8.1125 8.2266 8.2266 8.3471 8.3471 8.4287 8.4287 9.2450 9.2450 9.8276 9.8276 16.9391 16.9391 17.5189 17.5189 17.9992 17.9992 18.7355 18.7355 k = 0.3929 0.3929-0.0000 ( 2470 PWs) bands (ev): -22.8792 -22.8792 -10.7560 -10.7560 -10.4487 -10.4487 -9.6442 -9.6442 -9.4745 -9.4745 -9.2366 -9.2366 -7.3868 -7.3868 -6.8253 -6.8253 -5.7046 -5.7046 -5.4130 -5.4130 -4.4063 -4.4063 -4.3314 -4.3314 3.3848 3.3848 5.4753 5.4753 6.8283 6.8283 8.0692 8.0692 8.2150 8.2150 8.3567 8.3567 8.4512 8.4512 9.2161 9.2161 9.8087 9.8087 16.8452 16.8452 17.4667 17.4667 17.9936 17.9936 18.6979 18.6979 k = 0.3839 0.3839-0.0000 ( 2466 PWs) bands (ev): -22.8797 -22.8797 -10.7580 -10.7580 -10.4576 -10.4576 -9.6444 -9.6444 -9.4831 -9.4831 -9.2361 -9.2361 -7.4254 -7.4254 -6.7873 -6.7873 -5.6592 -5.6592 -5.4133 -5.4133 -4.4067 -4.4067 -4.3303 -4.3303 3.4116 3.4116 5.4574 5.4574 6.8532 6.8532 8.0205 8.0205 8.2037 8.2037 8.3670 8.3670 8.4748 8.4748 9.1875 9.1875 9.7894 9.7894 16.7397 16.7397 17.4164 17.4164 17.9931 17.9931 18.6080 18.6080 k = 0.3750 0.3750-0.0000 ( 2472 PWs) bands (ev): -22.8802 -22.8802 -10.7601 -10.7601 -10.4672 -10.4672 -9.6446 -9.6446 -9.4919 -9.4919 -9.2356 -9.2356 -7.4641 -7.4641 -6.7471 -6.7471 -5.6137 -5.6137 -5.4137 -5.4137 -4.4071 -4.4071 -4.3291 -4.3291 3.4402 3.4402 5.4388 5.4388 6.8800 6.8800 7.9664 7.9664 8.1931 8.1931 8.3781 8.3781 8.4994 8.4994 9.1596 9.1596 9.7699 9.7699 16.6251 16.6251 17.3670 17.3670 17.9953 17.9953 18.5088 18.5088 k = 0.3661 0.3661-0.0000 ( 2472 PWs) bands (ev): -22.8807 -22.8807 -10.7623 -10.7623 -10.4773 -10.4773 -9.6449 -9.6449 -9.5007 -9.5007 -9.2350 -9.2350 -7.5026 -7.5026 -6.7049 -6.7049 -5.5683 -5.5683 -5.4140 -5.4140 -4.4075 -4.4075 -4.3278 -4.3278 3.4705 3.4705 5.4198 5.4198 6.9090 6.9090 7.9068 7.9068 8.1834 8.1834 8.3898 8.3898 8.5248 8.5248 9.1330 9.1330 9.7501 9.7501 16.5036 16.5036 17.3177 17.3177 17.9986 17.9986 18.4054 18.4054 k = 0.3571 0.3571-0.0000 ( 2482 PWs) bands (ev): -22.8813 -22.8813 -10.7647 -10.7647 -10.4879 -10.4879 -9.6451 -9.6451 -9.5094 -9.5094 -9.2343 -9.2343 -7.5407 -7.5407 -6.6609 -6.6609 -5.5232 -5.5232 -5.4142 -5.4142 -4.4080 -4.4080 -4.3264 -4.3264 3.5024 3.5024 5.4004 5.4004 6.9401 6.9401 7.8417 7.8417 8.1748 8.1748 8.4022 8.4022 8.5509 8.5509 9.1078 9.1078 9.7302 9.7302 16.3770 16.3770 17.2678 17.2678 18.0012 18.0012 18.2992 18.2992 k = 0.3482 0.3482-0.0000 ( 2482 PWs) bands (ev): -22.8819 -22.8819 -10.7672 -10.7672 -10.4991 -10.4991 -9.6453 -9.6453 -9.5181 -9.5181 -9.2337 -9.2337 -7.5782 -7.5782 -6.6153 -6.6153 -5.4786 -5.4786 -5.4142 -5.4142 -4.4085 -4.4085 -4.3250 -4.3250 3.5358 3.5358 5.3807 5.3807 6.9732 6.9732 7.7715 7.7715 8.1675 8.1675 8.4153 8.4153 8.5775 8.5775 9.0844 9.0844 9.7101 9.7101 16.2465 16.2465 17.2170 17.2170 18.0018 18.0018 18.1912 18.1912 k = 0.3393 0.3393-0.0000 ( 2478 PWs) bands (ev): -22.8826 -22.8826 -10.7698 -10.7698 -10.5107 -10.5107 -9.6456 -9.6456 -9.5266 -9.5266 -9.2329 -9.2329 -7.6152 -7.6152 -6.5682 -6.5682 -5.4347 -5.4347 -5.4141 -5.4141 -4.4089 -4.4089 -4.3235 -4.3235 3.5708 3.5708 5.3609 5.3609 7.0085 7.0085 7.6963 7.6963 8.1619 8.1619 8.4289 8.4289 8.6045 8.6045 9.0630 9.0630 9.6899 9.6899 16.1131 16.1131 17.1649 17.1649 17.9984 17.9984 18.0826 18.0826 k = 0.3304 0.3304-0.0000 ( 2478 PWs) bands (ev): -22.8832 -22.8832 -10.7726 -10.7726 -10.5226 -10.5226 -9.6458 -9.6458 -9.5350 -9.5350 -9.2322 -9.2322 -7.6513 -7.6513 -6.5199 -6.5199 -5.4138 -5.4138 -5.3916 -5.3916 -4.4095 -4.4095 -4.3220 -4.3220 3.6071 3.6071 5.3410 5.3410 7.0460 7.0460 7.6166 7.6166 8.1580 8.1580 8.4431 8.4431 8.6317 8.6317 9.0436 9.0436 9.6696 9.6696 15.9773 15.9773 17.1117 17.1117 17.9642 17.9642 18.0000 18.0000 k = 0.3214 0.3214-0.0000 ( 2482 PWs) bands (ev): -22.8839 -22.8839 -10.7754 -10.7754 -10.5350 -10.5350 -9.6461 -9.6461 -9.5430 -9.5430 -9.2314 -9.2314 -7.6867 -7.6867 -6.4706 -6.4706 -5.4132 -5.4132 -5.3496 -5.3496 -4.4100 -4.4100 -4.3205 -4.3205 3.6447 3.6447 5.3213 5.3213 7.0855 7.0855 7.5328 7.5328 8.1561 8.1561 8.4579 8.4579 8.6590 8.6590 9.0261 9.0261 9.6493 9.6493 15.8398 15.8398 17.0572 17.0572 17.8574 17.8574 17.9846 17.9846 k = 0.3125 0.3125-0.0000 ( 2482 PWs) bands (ev): -22.8846 -22.8846 -10.7783 -10.7783 -10.5477 -10.5477 -9.6463 -9.6463 -9.5508 -9.5508 -9.2307 -9.2307 -7.7210 -7.7210 -6.4205 -6.4205 -5.4122 -5.4122 -5.3086 -5.3086 -4.4105 -4.4105 -4.3190 -4.3190 3.6836 3.6836 5.3017 5.3017 7.1271 7.1271 7.4456 7.4456 8.1563 8.1563 8.4732 8.4732 8.6863 8.6863 9.0106 9.0106 9.6289 9.6289 15.7008 15.7008 17.0015 17.0015 17.7467 17.7467 17.9677 17.9677 k = 0.3036 0.3036-0.0000 ( 2474 PWs) bands (ev): -22.8854 -22.8854 -10.7814 -10.7814 -10.5606 -10.5606 -9.6466 -9.6466 -9.5584 -9.5584 -9.2298 -9.2298 -7.7544 -7.7544 -6.3697 -6.3697 -5.4109 -5.4109 -5.2689 -5.2689 -4.4111 -4.4111 -4.3175 -4.3175 3.7236 3.7236 5.2823 5.2823 7.1703 7.1703 7.3557 7.3557 8.1587 8.1587 8.4889 8.4889 8.7135 8.7135 8.9970 8.9970 9.6085 9.6085 15.5608 15.5608 16.9448 16.9448 17.6358 17.6358 17.9455 17.9455 k = 0.2946 0.2946-0.0000 ( 2478 PWs) bands (ev): -22.8861 -22.8861 -10.7845 -10.7845 -10.5738 -10.5738 -9.6468 -9.6468 -9.5655 -9.5655 -9.2290 -9.2290 -7.7868 -7.7868 -6.3186 -6.3186 -5.4090 -5.4090 -5.2304 -5.2304 -4.4117 -4.4117 -4.3161 -4.3161 3.7646 3.7646 5.2633 5.2633 7.2106 7.2106 7.2682 7.2682 8.1634 8.1634 8.5051 8.5051 8.7405 8.7405 8.9850 8.9850 9.5882 9.5882 15.4200 15.4200 16.8871 16.8871 17.5253 17.5253 17.9176 17.9176 k = 0.2857 0.2857-0.0000 ( 2480 PWs) bands (ev): -22.8869 -22.8869 -10.7877 -10.7877 -10.5871 -10.5871 -9.6471 -9.6471 -9.5724 -9.5724 -9.2281 -9.2281 -7.8180 -7.8180 -6.2674 -6.2674 -5.4064 -5.4064 -5.1933 -5.1933 -4.4124 -4.4124 -4.3147 -4.3147 3.8067 3.8067 5.2446 5.2446 7.1604 7.1604 7.2713 7.2713 8.1706 8.1706 8.5216 8.5216 8.7671 8.7671 8.9747 8.9747 9.5680 9.5680 15.2786 15.2786 16.8285 16.8285 17.4155 17.4155 17.8841 17.8841 k = 0.2768 0.2768-0.0000 ( 2474 PWs) bands (ev): -22.8876 -22.8876 -10.7909 -10.7909 -10.6005 -10.6005 -9.6474 -9.6474 -9.5789 -9.5789 -9.2272 -9.2272 -7.8481 -7.8481 -6.2163 -6.2163 -5.4031 -5.4031 -5.1576 -5.1576 -4.4131 -4.4131 -4.3135 -4.3135 3.8497 3.8497 5.2264 5.2264 7.0650 7.0650 7.3200 7.3200 8.1802 8.1802 8.5385 8.5385 8.7933 8.7933 8.9659 8.9659 9.5478 9.5478 15.1368 15.1368 16.7692 16.7692 17.3066 17.3066 17.8452 17.8452 k = 0.2679 0.2679-0.0000 ( 2462 PWs) bands (ev): -22.8884 -22.8884 -10.7942 -10.7942 -10.6141 -10.6141 -9.6476 -9.6476 -9.5851 -9.5851 -9.2263 -9.2263 -7.8770 -7.8770 -6.1658 -6.1658 -5.3987 -5.3987 -5.1233 -5.1233 -4.4139 -4.4139 -4.3125 -4.3125 3.8936 3.8936 5.2088 5.2088 6.9668 6.9668 7.3725 7.3725 8.1923 8.1923 8.5556 8.5556 8.8190 8.8190 8.9585 8.9585 9.5279 9.5279 14.9948 14.9948 16.7092 16.7092 17.1988 17.1988 17.8012 17.8012 k = 0.2589 0.2589-0.0000 ( 2468 PWs) bands (ev): -22.8892 -22.8892 -10.7976 -10.7976 -10.6276 -10.6276 -9.6479 -9.6479 -9.5909 -9.5909 -9.2254 -9.2254 -7.9048 -7.9048 -6.1161 -6.1161 -5.3932 -5.3932 -5.0905 -5.0905 -4.4147 -4.4147 -4.3117 -4.3117 3.9381 3.9381 5.1916 5.1916 6.8674 6.8674 7.4275 7.4275 8.2068 8.2068 8.5731 8.5731 8.8441 8.8441 8.9524 8.9524 9.5082 9.5082 14.8528 14.8528 16.6487 16.6487 17.0924 17.0924 17.7526 17.7526 k = 0.2500 0.2500-0.0000 ( 2468 PWs) bands (ev): -22.8900 -22.8900 -10.8010 -10.8010 -10.6411 -10.6411 -9.6481 -9.6481 -9.5964 -9.5964 -9.2245 -9.2245 -7.9313 -7.9313 -6.0676 -6.0676 -5.3862 -5.3862 -5.0591 -5.0591 -4.4157 -4.4157 -4.3112 -4.3112 3.9833 3.9833 5.1751 5.1751 6.7675 6.7675 7.4849 7.4849 8.2238 8.2238 8.5907 8.5907 8.8684 8.8684 8.9475 8.9475 9.4887 9.4887 14.7108 14.7108 16.5878 16.5878 16.9875 16.9875 17.6999 17.6999 k = 0.2411 0.2411-0.0000 ( 2468 PWs) bands (ev): -22.8908 -22.8908 -10.8044 -10.8044 -10.6545 -10.6545 -9.6484 -9.6484 -9.6015 -9.6015 -9.2235 -9.2235 -7.9567 -7.9567 -6.0207 -6.0207 -5.3774 -5.3774 -5.0292 -5.0292 -4.4167 -4.4167 -4.3110 -4.3110 4.0291 4.0291 5.1592 5.1592 6.6674 6.6674 7.5445 7.5445 8.2431 8.2431 8.6084 8.6084 8.8917 8.8917 8.9440 8.9440 9.4696 9.4696 14.5692 14.5692 16.5265 16.5265 16.8843 16.8843 17.6437 17.6437 k = 0.2321 0.2321-0.0000 ( 2478 PWs) bands (ev): -22.8916 -22.8916 -10.8079 -10.8079 -10.6679 -10.6679 -9.6486 -9.6486 -9.6063 -9.6063 -9.2226 -9.2226 -7.9808 -7.9808 -5.9760 -5.9760 -5.3665 -5.3665 -5.0006 -5.0006 -4.4179 -4.4179 -4.3112 -4.3112 4.0753 4.0753 5.1440 5.1440 6.5676 6.5676 7.6062 7.6062 8.2648 8.2648 8.6262 8.6262 8.9130 8.9130 8.9426 8.9426 9.4509 9.4509 14.4279 14.4279 16.4649 16.4649 16.7831 16.7831 17.5843 17.5843 k = 0.2232 0.2232-0.0000 ( 2478 PWs) bands (ev): -22.8924 -22.8924 -10.8114 -10.8114 -10.6810 -10.6810 -9.6489 -9.6489 -9.6108 -9.6108 -9.2216 -9.2216 -8.0037 -8.0037 -5.9339 -5.9339 -5.3532 -5.3532 -4.9734 -4.9734 -4.4192 -4.4192 -4.3117 -4.3117 4.1219 4.1219 5.1294 5.1294 6.4685 6.4685 7.6700 7.6700 8.2886 8.2886 8.6441 8.6441 8.9275 8.9275 8.9481 8.9481 9.4326 9.4326 14.2873 14.2873 16.4032 16.4032 16.6840 16.6840 17.5224 17.5224 k = 0.2143 0.2143-0.0000 ( 2476 PWs) bands (ev): -22.8932 -22.8932 -10.8148 -10.8148 -10.6940 -10.6940 -9.6491 -9.6491 -9.6150 -9.6150 -9.2207 -9.2207 -8.0254 -8.0254 -5.8948 -5.8948 -5.3370 -5.3370 -4.9476 -4.9476 -4.4206 -4.4206 -4.3127 -4.3127 4.1687 4.1687 5.1156 5.1156 6.3704 6.3704 7.7358 7.7358 8.3145 8.3145 8.6619 8.6619 8.9307 8.9307 8.9647 8.9647 9.4149 9.4149 14.1474 14.1474 16.3415 16.3415 16.5871 16.5871 17.4584 17.4584 k = 0.2054 0.2054-0.0000 ( 2482 PWs) bands (ev): -22.8940 -22.8940 -10.8183 -10.8183 -10.7067 -10.7067 -9.6494 -9.6494 -9.6188 -9.6188 -9.2197 -9.2197 -8.0459 -8.0459 -5.8593 -5.8593 -5.3177 -5.3177 -4.9230 -4.9230 -4.4223 -4.4223 -4.3143 -4.3143 4.2155 4.2155 5.1025 5.1025 6.2737 6.2737 7.8034 7.8034 8.3423 8.3423 8.6797 8.6797 8.9308 8.9308 8.9842 8.9842 9.3977 9.3977 14.0084 14.0084 16.2798 16.2798 16.4927 16.4927 17.3926 17.3926 k = 0.1964 0.1964-0.0000 ( 2478 PWs) bands (ev): -22.8948 -22.8948 -10.8217 -10.8217 -10.7191 -10.7191 -9.6496 -9.6496 -9.6224 -9.6224 -9.2188 -9.2188 -8.0652 -8.0652 -5.8275 -5.8275 -5.2951 -5.2951 -4.8996 -4.8996 -4.4241 -4.4241 -4.3163 -4.3163 4.2623 4.2623 5.0901 5.0901 6.1787 6.1787 7.8728 7.8728 8.3719 8.3719 8.6973 8.6973 8.9305 8.9305 9.0037 9.0037 9.3812 9.3812 13.8705 13.8705 16.2182 16.2182 16.4008 16.4008 17.3255 17.3255 k = 0.1875 0.1875-0.0000 ( 2480 PWs) bands (ev): -22.8955 -22.8955 -10.8251 -10.8251 -10.7312 -10.7312 -9.6498 -9.6498 -9.6257 -9.6257 -9.2178 -9.2178 -8.0833 -8.0833 -5.7997 -5.7997 -5.2691 -5.2691 -4.8773 -4.8773 -4.4262 -4.4262 -4.3190 -4.3190 4.3088 4.3088 5.0786 5.0786 6.0857 6.0857 7.9439 7.9439 8.4030 8.4030 8.7147 8.7147 8.9305 8.9305 9.0225 9.0225 9.3653 9.3653 13.7338 13.7338 16.1570 16.1570 16.3117 16.3117 17.2574 17.2574 k = 0.1786 0.1786-0.0000 ( 2476 PWs) bands (ev): -22.8963 -22.8963 -10.8285 -10.8285 -10.7429 -10.7429 -9.6501 -9.6501 -9.6288 -9.6288 -9.2169 -9.2169 -8.1003 -8.1003 -5.7759 -5.7759 -5.2398 -5.2398 -4.8561 -4.8561 -4.4285 -4.4285 -4.3222 -4.3222 4.3549 4.3549 5.0678 5.0678 5.9950 5.9950 8.0163 8.0163 8.4356 8.4356 8.7318 8.7318 8.9306 8.9306 9.0406 9.0406 9.3502 9.3502 13.5987 13.5987 16.0962 16.0962 16.2256 16.2256 17.1885 17.1885 k = 0.1696 0.1696-0.0000 ( 2476 PWs) bands (ev): -22.8970 -22.8970 -10.8317 -10.8317 -10.7543 -10.7543 -9.6503 -9.6503 -9.6316 -9.6316 -9.2160 -9.2160 -8.1162 -8.1162 -5.7558 -5.7558 -5.2077 -5.2077 -4.8359 -4.8359 -4.4310 -4.4310 -4.3262 -4.3262 4.4003 4.4003 5.0577 5.0577 5.9069 5.9069 8.0901 8.0901 8.4693 8.4693 8.7486 8.7486 8.9310 8.9310 9.0577 9.0577 9.3359 9.3359 13.4652 13.4652 16.0360 16.0360 16.1424 16.1424 17.1193 17.1193 k = 0.1607 0.1607-0.0000 ( 2468 PWs) bands (ev): -22.8977 -22.8977 -10.8350 -10.8350 -10.7652 -10.7652 -9.6505 -9.6505 -9.6342 -9.6342 -9.2151 -9.2151 -8.1310 -8.1310 -5.7392 -5.7392 -5.1730 -5.1730 -4.8166 -4.8166 -4.4339 -4.4339 -4.3308 -4.3308 4.4448 4.4448 5.0486 5.0486 5.8218 5.8218 8.1648 8.1648 8.5040 8.5040 8.7650 8.7650 8.9315 8.9315 9.0740 9.0740 9.3225 9.3225 13.3336 13.3336 15.9765 15.9765 16.0625 16.0625 17.0499 17.0499 k = 0.1518 0.1518-0.0000 ( 2470 PWs) bands (ev): -22.8984 -22.8984 -10.8381 -10.8381 -10.7757 -10.7757 -9.6508 -9.6508 -9.6365 -9.6365 -9.2143 -9.2143 -8.1447 -8.1447 -5.7256 -5.7256 -5.1364 -5.1364 -4.7981 -4.7981 -4.4371 -4.4371 -4.3361 -4.3361 4.4882 4.4882 5.0402 5.0402 5.7399 5.7399 8.2402 8.2402 8.5395 8.5395 8.7810 8.7810 8.9321 8.9321 9.0894 9.0894 9.3100 9.3100 13.2042 13.2042 15.9179 15.9179 15.9860 15.9860 16.9808 16.9808 k = 0.1429 0.1429-0.0000 ( 2476 PWs) bands (ev): -22.8991 -22.8991 -10.8411 -10.8411 -10.7857 -10.7857 -9.6510 -9.6510 -9.6387 -9.6387 -9.2135 -9.2135 -8.1574 -8.1574 -5.7146 -5.7146 -5.0983 -5.0983 -4.7804 -4.7804 -4.4406 -4.4406 -4.3421 -4.3421 4.5301 4.5301 5.0328 5.0328 5.6615 5.6615 8.3161 8.3161 8.5756 8.5756 8.7964 8.7964 8.9327 8.9327 9.1038 9.1038 9.2985 9.2985 13.0773 13.0773 15.8605 15.8605 15.9129 15.9129 16.9121 16.9121 k = 0.1339 0.1339-0.0000 ( 2468 PWs) bands (ev): -22.8997 -22.8997 -10.8440 -10.8440 -10.7953 -10.7953 -9.6512 -9.6512 -9.6406 -9.6406 -9.2127 -9.2127 -8.1690 -8.1690 -5.7058 -5.7058 -5.0593 -5.0593 -4.7635 -4.7635 -4.4445 -4.4445 -4.3488 -4.3488 4.5703 4.5703 5.0263 5.0263 5.5869 5.5869 8.3918 8.3918 8.6121 8.6121 8.8113 8.8113 8.9333 8.9333 9.1172 9.1172 9.2880 9.2880 12.9531 12.9531 15.8045 15.8045 15.8435 15.8435 16.8443 16.8443 k = 0.1250 0.1250-0.0000 ( 2472 PWs) bands (ev): -22.9003 -22.9003 -10.8468 -10.8468 -10.8043 -10.8043 -9.6514 -9.6514 -9.6424 -9.6424 -9.2119 -9.2119 -8.1797 -8.1797 -5.6988 -5.6988 -5.0198 -5.0198 -4.7471 -4.7471 -4.4488 -4.4488 -4.3564 -4.3564 4.6082 4.6082 5.0209 5.0209 5.5164 5.5164 8.4669 8.4669 8.6491 8.6491 8.8255 8.8255 8.9338 8.9338 9.1296 9.1296 9.2785 9.2785 12.8320 12.8320 15.7500 15.7500 15.7778 15.7778 16.7778 16.7778 k = 0.1161 0.1161-0.0000 ( 2476 PWs) bands (ev): -22.9009 -22.9009 -10.8495 -10.8495 -10.8128 -10.8128 -9.6516 -9.6516 -9.6440 -9.6440 -9.2112 -9.2112 -8.1895 -8.1895 -5.6933 -5.6933 -4.9803 -4.9803 -4.7314 -4.7314 -4.4535 -4.4535 -4.3647 -4.3647 4.6435 4.6435 5.0167 5.0167 5.4503 5.4503 8.5404 8.5404 8.6866 8.6866 8.8391 8.8391 8.9342 8.9342 9.1411 9.1411 9.2702 9.2702 12.7145 12.7145 15.6973 15.6973 15.7161 15.7161 16.7130 16.7130 k = 0.1071 0.1071-0.0000 ( 2482 PWs) bands (ev): -22.9014 -22.9014 -10.8520 -10.8520 -10.8207 -10.8207 -9.6517 -9.6517 -9.6454 -9.6454 -9.2105 -9.2105 -8.1984 -8.1984 -5.6891 -5.6891 -4.9410 -4.9410 -4.7163 -4.7163 -4.4586 -4.4586 -4.3737 -4.3737 4.6757 4.6757 5.0139 5.0139 5.3890 5.3890 8.6109 8.6109 8.7255 8.7255 8.8519 8.8519 8.9346 8.9346 9.1515 9.1515 9.2629 9.2629 12.6008 12.6008 15.6468 15.6468 15.6584 15.6584 16.6503 16.6503 k = 0.0982 0.0982-0.0000 ( 2482 PWs) bands (ev): -22.9019 -22.9019 -10.8544 -10.8544 -10.8280 -10.8280 -9.6519 -9.6519 -9.6467 -9.6467 -9.2099 -9.2099 -8.2064 -8.2064 -5.6858 -5.6858 -4.9024 -4.9024 -4.7016 -4.7016 -4.4642 -4.4642 -4.3836 -4.3836 4.7042 4.7042 5.0126 5.0126 5.3326 5.3326 8.6754 8.6754 8.7676 8.7676 8.8639 8.8639 8.9348 8.9348 9.1609 9.1609 9.2568 9.2568 12.4916 12.4916 15.5986 15.5986 15.6048 15.6048 16.5902 16.5902 k = 0.0893 0.0893-0.0000 ( 2486 PWs) bands (ev): -22.9024 -22.9024 -10.8566 -10.8566 -10.8348 -10.8348 -9.6521 -9.6521 -9.6478 -9.6478 -9.2093 -9.2093 -8.2135 -8.2135 -5.6832 -5.6832 -4.8646 -4.8646 -4.6874 -4.6874 -4.4702 -4.4702 -4.3943 -4.3943 4.7285 4.7285 5.0131 5.0131 5.2815 5.2815 8.7302 8.7302 8.8160 8.8160 8.8750 8.8750 8.9349 8.9349 9.1693 9.1693 9.2517 9.2517 12.3875 12.3875 15.5530 15.5530 15.5557 15.5557 16.5333 16.5333 k = 0.0804 0.0804-0.0000 ( 2486 PWs) bands (ev): -22.9028 -22.9028 -10.8586 -10.8586 -10.8409 -10.8409 -9.6522 -9.6522 -9.6488 -9.6488 -9.2087 -9.2087 -8.2199 -8.2199 -5.6813 -5.6813 -4.8279 -4.8279 -4.6736 -4.6736 -4.4766 -4.4766 -4.4059 -4.4059 4.7482 4.7482 5.0156 5.0156 5.2360 5.2360 8.7736 8.7736 8.8711 8.8711 8.8852 8.8852 8.9349 8.9349 9.1766 9.1766 9.2478 9.2478 12.2890 12.2890 15.5096 15.5096 15.5117 15.5117 16.4801 16.4801 k = 0.0714 0.0714-0.0000 ( 2494 PWs) bands (ev): -22.9032 -22.9032 -10.8604 -10.8604 -10.8465 -10.8465 -9.6524 -9.6524 -9.6497 -9.6497 -9.2082 -9.2082 -8.2255 -8.2255 -5.6799 -5.6799 -4.7925 -4.7925 -4.6602 -4.6602 -4.4835 -4.4835 -4.4184 -4.4184 4.7629 4.7629 5.0199 5.0199 5.1961 5.1961 8.8082 8.8082 8.8944 8.8944 8.9274 8.9274 8.9368 8.9368 9.1831 9.1831 9.2450 9.2450 12.1970 12.1970 15.4694 15.4694 15.4723 15.4723 16.4309 16.4309 k = 0.0625 0.0625-0.0000 ( 2497 PWs) bands (ev): -22.9036 -22.9036 -10.8621 -10.8621 -10.8514 -10.8514 -9.6525 -9.6525 -9.6505 -9.6505 -9.2078 -9.2078 -8.2304 -8.2304 -5.6789 -5.6789 -4.7584 -4.7584 -4.6473 -4.6473 -4.4908 -4.4908 -4.4317 -4.4317 4.7730 4.7730 5.0259 5.0259 5.1620 5.1620 8.8370 8.8370 8.9025 8.9025 8.9342 8.9342 8.9868 8.9868 9.1889 9.1889 9.2432 9.2432 12.1123 12.1123 15.4335 15.4335 15.4369 15.4369 16.3864 16.3864 k = 0.0536 0.0536-0.0000 ( 2505 PWs) bands (ev): -22.9039 -22.9039 -10.8635 -10.8635 -10.8557 -10.8557 -9.6526 -9.6526 -9.6511 -9.6511 -9.2074 -9.2074 -8.2346 -8.2346 -5.6782 -5.6782 -4.7259 -4.7259 -4.6348 -4.6348 -4.4984 -4.4984 -4.4461 -4.4461 4.7787 4.7787 5.0330 5.0330 5.1336 5.1336 8.8614 8.8614 8.9096 8.9096 8.9344 8.9344 9.0393 9.0393 9.1943 9.1943 9.2422 9.2422 12.0358 12.0358 15.4022 15.4022 15.4055 15.4055 16.3468 16.3468 k = 0.0446 0.0446-0.0000 ( 2505 PWs) bands (ev): -22.9041 -22.9041 -10.8648 -10.8648 -10.8593 -10.8593 -9.6527 -9.6527 -9.6517 -9.6517 -9.2070 -9.2070 -8.2381 -8.2381 -5.6776 -5.6776 -4.6949 -4.6949 -4.6228 -4.6228 -4.5064 -4.5064 -4.4614 -4.4614 4.7810 4.7810 5.0406 5.0406 5.1107 5.1107 8.8819 8.8819 8.9154 8.9154 8.9347 8.9347 9.0852 9.0852 9.2001 9.2001 9.2419 9.2419 11.9686 11.9686 15.3755 15.3755 15.3783 15.3783 16.3127 16.3127 k = 0.0357 0.0357-0.0000 ( 2505 PWs) bands (ev): -22.9044 -22.9044 -10.8658 -10.8658 -10.8623 -10.8623 -9.6527 -9.6527 -9.6521 -9.6521 -9.2068 -9.2068 -8.2409 -8.2409 -5.6773 -5.6773 -4.6657 -4.6657 -4.6113 -4.6113 -4.5145 -4.5145 -4.4777 -4.4777 4.7810 4.7810 5.0479 5.0479 5.0928 5.0928 8.8985 8.8985 8.9199 8.9199 8.9355 8.9355 9.1220 9.1220 9.2076 9.2076 9.2421 9.2421 11.9116 11.9116 15.3536 15.3536 15.3557 15.3557 16.2843 16.2843 k = 0.0268 0.0268-0.0000 ( 2505 PWs) bands (ev): -22.9045 -22.9045 -10.8666 -10.8666 -10.8646 -10.8646 -9.6528 -9.6528 -9.6524 -9.6524 -9.2066 -9.2066 -8.2431 -8.2431 -5.6771 -5.6771 -4.6384 -4.6384 -4.6007 -4.6007 -4.5226 -4.5226 -4.4948 -4.4948 4.7796 4.7796 5.0544 5.0544 5.0796 5.0796 8.9111 8.9111 8.9229 8.9229 8.9369 8.9369 9.1473 9.1473 9.2180 9.2180 9.2424 9.2424 11.8660 11.8660 15.3366 15.3366 15.3378 15.3378 16.2620 16.2620 k = 0.0179 0.0179-0.0000 ( 2513 PWs) bands (ev): -22.9046 -22.9046 -10.8671 -10.8671 -10.8662 -10.8662 -9.6528 -9.6528 -9.6527 -9.6527 -9.2064 -9.2064 -8.2446 -8.2446 -5.6769 -5.6769 -4.6134 -4.6134 -4.5914 -4.5914 -4.5301 -4.5301 -4.5126 -4.5126 4.7779 4.7779 5.0593 5.0593 5.0705 5.0705 8.9196 8.9196 8.9247 8.9247 8.9388 8.9388 9.1615 9.1615 9.2301 9.2301 9.2428 9.2428 11.8326 11.8326 15.3243 15.3243 15.3249 15.3249 16.2458 16.2458 k = 0.0089 0.0089-0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8675 -10.8675 -10.8672 -10.8672 -9.6529 -9.6529 -9.6528 -9.6528 -9.2063 -9.2063 -8.2455 -8.2455 -5.6769 -5.6769 -4.5921 -4.5921 -4.5844 -4.5844 -4.5361 -4.5361 -4.5294 -4.5294 4.7766 4.7766 5.0625 5.0625 5.0653 5.0653 8.9243 8.9243 8.9255 8.9255 8.9407 8.9407 9.1680 9.1680 9.2397 9.2397 9.2431 9.2431 11.8122 11.8122 15.3170 15.3170 15.3171 15.3171 16.2361 16.2361 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8676 -10.8676 -10.8676 -10.8676 -9.6529 -9.6529 -9.6529 -9.6529 -9.2063 -9.2063 -8.2458 -8.2458 -5.6768 -5.6768 -4.5816 -4.5816 -4.5816 -4.5816 -4.5385 -4.5385 -4.5385 -4.5385 4.7761 4.7761 5.0635 5.0635 5.0635 5.0635 8.9257 8.9257 8.9257 8.9257 8.9415 8.9415 9.1698 9.1698 9.2432 9.2432 9.2432 9.2432 11.8054 11.8054 15.3145 15.3145 15.3145 15.3145 16.2328 16.2328 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8676 -10.8676 -10.8676 -10.8676 -9.6529 -9.6529 -9.6529 -9.6529 -9.2063 -9.2063 -8.2458 -8.2458 -5.6768 -5.6768 -4.5816 -4.5816 -4.5816 -4.5816 -4.5385 -4.5385 -4.5385 -4.5385 4.7761 4.7761 5.0635 5.0635 5.0635 5.0635 8.9257 8.9257 8.9257 8.9257 8.9415 8.9415 9.1698 9.1698 9.2432 9.2432 9.2432 9.2432 11.8054 11.8054 15.3145 15.3145 15.3145 15.3145 16.2328 16.2328 k = 0.0074 0.0074 0.0074 ( 2517 PWs) bands (ev): -22.9047 -22.9047 -10.8674 -10.8674 -10.8674 -10.8674 -9.6528 -9.6528 -9.6528 -9.6528 -9.2063 -9.2063 -8.2455 -8.2455 -5.6769 -5.6769 -4.5912 -4.5912 -4.5858 -4.5858 -4.5349 -4.5349 -4.5301 -4.5301 4.7766 4.7766 5.0623 5.0623 5.0655 5.0655 8.9242 8.9242 8.9255 8.9255 8.9407 8.9407 9.1679 9.1679 9.2395 9.2395 9.2432 9.2432 11.8124 11.8124 15.3171 15.3171 15.3171 15.3171 16.2362 16.2362 k = 0.0147 0.0147 0.0147 ( 2511 PWs) bands (ev): -22.9046 -22.9046 -10.8667 -10.8667 -10.8667 -10.8667 -9.6528 -9.6528 -9.6527 -9.6527 -9.2064 -9.2064 -8.2446 -8.2446 -5.6769 -5.6769 -4.6107 -4.6107 -4.5959 -4.5959 -4.5268 -4.5268 -4.5142 -4.5142 4.7779 4.7779 5.0586 5.0586 5.0714 5.0714 8.9197 8.9197 8.9241 8.9241 8.9392 8.9392 9.1611 9.1611 9.2297 9.2297 9.2432 9.2432 11.8331 11.8331 15.3247 15.3247 15.3249 15.3249 16.2461 16.2461 k = 0.0221 0.0221 0.0221 ( 2511 PWs) bands (ev): -22.9045 -22.9045 -10.8655 -10.8655 -10.8655 -10.8655 -9.6527 -9.6527 -9.6526 -9.6526 -9.2066 -9.2066 -8.2430 -8.2430 -5.6771 -5.6771 -4.6337 -4.6337 -4.6089 -4.6089 -4.5171 -4.5171 -4.4972 -4.4972 4.7792 4.7792 5.0533 5.0533 5.0812 5.0812 8.9121 8.9121 8.9193 8.9193 8.9391 8.9391 9.1459 9.1459 9.2179 9.2179 9.2432 9.2432 11.8670 11.8670 15.3375 15.3375 15.3377 15.3377 16.2624 16.2624 k = 0.0294 0.0294 0.0294 ( 2505 PWs) bands (ev): -22.9044 -22.9044 -10.8640 -10.8640 -10.8639 -10.8639 -9.6525 -9.6525 -9.6523 -9.6523 -9.2068 -9.2068 -8.2408 -8.2408 -5.6773 -5.6773 -4.6585 -4.6585 -4.6237 -4.6237 -4.5069 -4.5069 -4.4807 -4.4807 4.7795 4.7795 5.0477 5.0477 5.0950 5.0950 8.9016 8.9016 8.9103 8.9103 8.9413 8.9413 9.1184 9.1184 9.2090 9.2090 9.2432 9.2432 11.9132 11.9132 15.3551 15.3551 15.3555 15.3555 16.2850 16.2850 k = 0.0368 0.0368 0.0368 ( 2505 PWs) bands (ev): -22.9041 -22.9041 -10.8619 -10.8619 -10.8619 -10.8619 -9.6523 -9.6523 -9.6520 -9.6520 -9.2071 -9.2071 -8.2380 -8.2380 -5.6777 -5.6777 -4.6849 -4.6849 -4.6397 -4.6397 -4.4968 -4.4968 -4.4650 -4.4650 4.7767 4.7767 5.0437 5.0437 5.1126 5.1126 8.8882 8.8882 8.8975 8.8975 8.9452 8.9452 9.0785 9.0785 9.2038 9.2038 9.2433 9.2433 11.9708 11.9708 15.3776 15.3776 15.3783 15.3783 16.3136 16.3136 k = 0.0441 0.0441 0.0441 ( 2499 PWs) bands (ev): -22.9039 -22.9039 -10.8595 -10.8595 -10.8594 -10.8594 -9.6521 -9.6521 -9.6516 -9.6516 -9.2074 -9.2074 -8.2345 -8.2345 -5.6782 -5.6782 -4.7125 -4.7125 -4.6567 -4.6567 -4.4869 -4.4869 -4.4503 -4.4503 4.7689 4.7689 5.0436 5.0436 5.1340 5.1340 8.8720 8.8720 8.8816 8.8816 8.9506 8.9506 9.0289 9.0289 9.2013 9.2013 9.2436 9.2436 12.0386 12.0386 15.4047 15.4047 15.4057 15.4057 16.3478 16.3478 k = 0.0515 0.0515 0.0515 ( 2499 PWs) bands (ev): -22.9036 -22.9036 -10.8566 -10.8566 -10.8564 -10.8564 -9.6518 -9.6518 -9.6511 -9.6511 -9.2078 -9.2078 -8.2303 -8.2303 -5.6789 -5.6789 -4.7414 -4.7414 -4.6748 -4.6748 -4.4772 -4.4772 -4.4368 -4.4368 4.7539 4.7539 5.0495 5.0495 5.1593 5.1593 8.8531 8.8531 8.8627 8.8627 8.9571 8.9571 8.9717 8.9717 9.2002 9.2002 9.2441 9.2441 12.1155 12.1155 15.4362 15.4362 15.4376 15.4376 16.3872 16.3872 k = 0.0588 0.0588 0.0588 ( 2493 PWs) bands (ev): -22.9032 -22.9032 -10.8532 -10.8532 -10.8530 -10.8530 -9.6514 -9.6514 -9.6506 -9.6506 -9.2082 -9.2082 -8.2254 -8.2254 -5.6798 -5.6798 -4.7714 -4.7714 -4.6937 -4.6937 -4.4677 -4.4677 -4.4243 -4.4243 4.7306 4.7306 5.0627 5.0627 5.1883 5.1883 8.8316 8.8316 8.8411 8.8411 8.9086 8.9086 8.9648 8.9648 9.2001 9.2001 9.2448 9.2448 12.2004 12.2004 15.4720 15.4720 15.4738 15.4738 16.4313 16.4313 k = 0.0662 0.0662 0.0662 ( 2487 PWs) bands (ev): -22.9028 -22.9028 -10.8494 -10.8494 -10.8492 -10.8492 -9.6510 -9.6510 -9.6499 -9.6499 -9.2088 -9.2088 -8.2198 -8.2198 -5.6811 -5.6811 -4.8026 -4.8026 -4.7136 -4.7136 -4.4585 -4.4585 -4.4130 -4.4130 4.6992 4.6992 5.0834 5.0834 5.2210 5.2210 8.8077 8.8077 8.8163 8.8163 8.8415 8.8415 8.9734 8.9734 9.2008 9.2008 9.2458 9.2458 12.2923 12.2923 15.5118 15.5118 15.5141 15.5141 16.4794 16.4794 k = 0.0735 0.0735 0.0735 ( 2493 PWs) bands (ev): -22.9024 -22.9024 -10.8452 -10.8452 -10.8449 -10.8449 -9.6505 -9.6505 -9.6492 -9.6492 -9.2093 -9.2093 -8.2135 -8.2135 -5.6828 -5.6828 -4.8347 -4.8347 -4.7343 -4.7343 -4.4496 -4.4496 -4.4027 -4.4027 4.6602 4.6602 5.1110 5.1110 5.2573 5.2573 8.7676 8.7676 8.7816 8.7816 8.7926 8.7926 8.9831 8.9831 9.2021 9.2021 9.2471 9.2471 12.3903 12.3903 15.5553 15.5553 15.5582 15.5582 16.5308 16.5308 k = 0.0809 0.0809 0.0809 ( 2481 PWs) bands (ev): -22.9019 -22.9019 -10.8405 -10.8405 -10.8402 -10.8402 -9.6499 -9.6499 -9.6484 -9.6484 -9.2099 -9.2099 -8.2064 -8.2064 -5.6849 -5.6849 -4.8679 -4.8679 -4.7557 -4.7557 -4.4409 -4.4409 -4.3935 -4.3935 4.6146 4.6146 5.1448 5.1448 5.2972 5.2972 8.6943 8.6943 8.7535 8.7535 8.7634 8.7634 8.9938 8.9938 9.2039 9.2039 9.2488 9.2488 12.4935 12.4935 15.6023 15.6023 15.6058 15.6058 16.5850 16.5850 k = 0.0882 0.0882 0.0882 ( 2472 PWs) bands (ev): -22.9013 -22.9013 -10.8355 -10.8355 -10.8351 -10.8351 -9.6492 -9.6492 -9.6475 -9.6475 -9.2106 -9.2106 -8.1985 -8.1985 -5.6876 -5.6876 -4.9021 -4.9021 -4.7780 -4.7780 -4.4325 -4.4325 -4.3855 -4.3855 4.5634 4.5634 5.1840 5.1840 5.3406 5.3406 8.6185 8.6185 8.7236 8.7236 8.7331 8.7331 9.0054 9.0054 9.2063 9.2063 9.2509 9.2509 12.6014 12.6014 15.6524 15.6524 15.6567 15.6567 16.6412 16.6412 k = 0.0956 0.0956 0.0956 ( 2466 PWs) bands (ev): -22.9008 -22.9008 -10.8300 -10.8300 -10.8295 -10.8295 -9.6485 -9.6485 -9.6466 -9.6466 -9.2113 -9.2113 -8.1898 -8.1898 -5.6908 -5.6908 -4.9372 -4.9372 -4.8010 -4.8010 -4.4243 -4.4243 -4.3785 -4.3785 4.5073 4.5073 5.2280 5.2280 5.3874 5.3874 8.5414 8.5414 8.6920 8.6920 8.7012 8.7012 9.0180 9.0180 9.2091 9.2091 9.2534 9.2534 12.7131 12.7131 15.7055 15.7055 15.7105 15.7105 16.6985 16.6985 k = 0.1029 0.1029 0.1029 ( 2469 PWs) bands (ev): -22.9002 -22.9002 -10.8241 -10.8241 -10.8236 -10.8236 -9.6477 -9.6477 -9.6455 -9.6455 -9.2121 -9.2121 -8.1803 -8.1803 -5.6947 -5.6947 -4.9732 -4.9732 -4.8246 -4.8246 -4.4163 -4.4163 -4.3725 -4.3725 4.4468 4.4468 5.2765 5.2765 5.4376 5.4376 8.4636 8.4636 8.6591 8.6591 8.6679 8.6679 9.0315 9.0315 9.2125 9.2125 9.2563 9.2563 12.8281 12.8281 15.7612 15.7612 15.7671 15.7671 16.7564 16.7564 k = 0.1103 0.1103 0.1103 ( 2475 PWs) bands (ev): -22.8995 -22.8995 -10.8179 -10.8179 -10.8172 -10.8172 -9.6468 -9.6468 -9.6443 -9.6443 -9.2129 -9.2129 -8.1700 -8.1700 -5.6994 -5.6994 -5.0101 -5.0101 -4.8488 -4.8488 -4.4085 -4.4085 -4.3676 -4.3676 4.3826 4.3826 5.3291 5.3291 5.4910 5.4910 8.3857 8.3857 8.6250 8.6250 8.6335 8.6335 9.0459 9.0459 9.2163 9.2163 9.2596 9.2596 12.9461 12.9461 15.8192 15.8192 15.8260 15.8260 16.8141 16.8141 k = 0.1176 0.1176 0.1176 ( 2469 PWs) bands (ev): -22.8989 -22.8989 -10.8112 -10.8112 -10.8105 -10.8105 -9.6457 -9.6457 -9.6430 -9.6430 -9.2137 -9.2137 -8.1587 -8.1587 -5.7050 -5.7050 -5.0478 -5.0478 -4.8736 -4.8736 -4.4011 -4.4011 -4.3636 -4.3636 4.3149 4.3149 5.3855 5.3855 5.5476 5.5476 8.3082 8.3082 8.5900 8.5900 8.5981 8.5981 9.0612 9.0612 9.2207 9.2207 9.2633 9.2633 13.0665 13.0665 15.8793 15.8793 15.8871 15.8871 16.8710 16.8710 k = 0.1250 0.1250 0.1250 ( 2478 PWs) bands (ev): -22.8982 -22.8982 -10.8042 -10.8042 -10.8033 -10.8033 -9.6446 -9.6446 -9.6416 -9.6416 -9.2146 -9.2146 -8.1466 -8.1466 -5.7114 -5.7114 -5.0862 -5.0862 -4.8988 -4.8988 -4.3939 -4.3939 -4.3607 -4.3607 4.2443 4.2443 5.4454 5.4454 5.6073 5.6073 8.2315 8.2315 8.5543 8.5543 8.5619 8.5619 9.0773 9.0773 9.2256 9.2256 9.2675 9.2675 13.1888 13.1888 15.9411 15.9411 15.9501 15.9501 16.9267 16.9267 k = 0.1324 0.1324 0.1324 ( 2469 PWs) bands (ev): -22.8974 -22.8974 -10.7968 -10.7968 -10.7958 -10.7958 -9.6433 -9.6433 -9.6401 -9.6401 -9.2156 -9.2156 -8.1335 -8.1335 -5.7188 -5.7188 -5.1253 -5.1253 -4.9244 -4.9244 -4.3870 -4.3870 -4.3587 -4.3587 4.1709 4.1709 5.5087 5.5087 5.6699 5.6699 8.1559 8.1559 8.5181 8.5181 8.5252 8.5252 9.0943 9.0943 9.2309 9.2309 9.2722 9.2722 13.3129 13.3129 16.0045 16.0045 16.0147 16.0147 16.9809 16.9809 k = 0.1397 0.1397 0.1397 ( 2469 PWs) bands (ev): -22.8967 -22.8967 -10.7890 -10.7890 -10.7879 -10.7879 -9.6419 -9.6419 -9.6385 -9.6385 -9.2165 -9.2165 -8.1195 -8.1195 -5.7273 -5.7273 -5.1650 -5.1650 -4.9503 -4.9503 -4.3804 -4.3804 -4.3577 -4.3577 4.0952 4.0952 5.5753 5.5753 5.7354 5.7354 8.0819 8.0819 8.4815 8.4815 8.4881 8.4881 9.1120 9.1120 9.2368 9.2368 9.2773 9.2773 13.4383 13.4383 16.0692 16.0692 16.0806 16.0806 17.0335 17.0335 k = 0.1471 0.1471 0.1471 ( 2469 PWs) bands (ev): -22.8959 -22.8959 -10.7809 -10.7809 -10.7797 -10.7797 -9.6404 -9.6404 -9.6367 -9.6367 -9.2175 -9.2175 -8.1045 -8.1045 -5.7369 -5.7369 -5.2054 -5.2054 -4.9764 -4.9764 -4.3743 -4.3743 -4.3575 -4.3575 4.0173 4.0173 5.6448 5.6448 5.8036 5.8036 8.0096 8.0096 8.4447 8.4447 8.4508 8.4508 9.1306 9.1306 9.2432 9.2432 9.2830 9.2830 13.5648 13.5648 16.1349 16.1349 16.1476 16.1476 17.0842 17.0842 k = 0.1544 0.1544 0.1544 ( 2466 PWs) bands (ev): -22.8951 -22.8951 -10.7725 -10.7725 -10.7712 -10.7712 -9.6387 -9.6387 -9.6348 -9.6348 -9.2186 -9.2186 -8.0885 -8.0885 -5.7476 -5.7476 -5.2463 -5.2463 -5.0026 -5.0026 -4.3685 -4.3685 -4.3583 -4.3583 3.9375 3.9375 5.7173 5.7173 5.8745 5.8745 7.9394 7.9394 8.4080 8.4080 8.4135 8.4135 9.1498 9.1498 9.2502 9.2502 9.2891 9.2891 13.6920 13.6920 16.2013 16.2013 16.2154 16.2154 17.1331 17.1331 k = 0.1618 0.1618 0.1618 ( 2479 PWs) bands (ev): -22.8942 -22.8942 -10.7638 -10.7638 -10.7623 -10.7623 -9.6369 -9.6369 -9.6328 -9.6328 -9.2196 -9.2196 -8.0715 -8.0715 -5.7597 -5.7597 -5.2877 -5.2877 -5.0288 -5.0288 -4.3632 -4.3632 -4.3598 -4.3598 3.8560 3.8560 5.7924 5.7924 5.9479 5.9479 7.8715 7.8715 8.3715 8.3715 8.3764 8.3764 9.1697 9.1697 9.2577 9.2577 9.2958 9.2958 13.8196 13.8196 16.2683 16.2683 16.2838 16.2838 17.1802 17.1802 k = 0.1691 0.1691 0.1691 ( 2479 PWs) bands (ev): -22.8934 -22.8934 -10.7547 -10.7547 -10.7532 -10.7532 -9.6349 -9.6349 -9.6306 -9.6306 -9.2207 -9.2207 -8.0534 -8.0534 -5.7730 -5.7730 -5.3295 -5.3295 -5.0550 -5.0550 -4.3622 -4.3622 -4.3584 -4.3584 3.7730 3.7730 5.8702 5.8702 6.0237 6.0237 7.8062 7.8062 8.3353 8.3353 8.3396 8.3396 9.1904 9.1904 9.2657 9.2657 9.3030 9.3030 13.9475 13.9475 16.3355 16.3355 16.3526 16.3526 17.2257 17.2257 k = 0.1765 0.1765 0.1765 ( 2479 PWs) bands (ev): -22.8925 -22.8925 -10.7454 -10.7454 -10.7437 -10.7437 -9.6327 -9.6327 -9.6282 -9.6282 -9.2218 -9.2218 -8.0344 -8.0344 -5.7876 -5.7876 -5.3717 -5.3717 -5.0810 -5.0810 -4.3654 -4.3654 -4.3541 -4.3541 3.6887 3.6887 5.9504 5.9504 6.1018 6.1018 7.7437 7.7437 8.2997 8.2997 8.3033 8.3033 9.2116 9.2116 9.2743 9.2743 9.3108 9.3108 14.0752 14.0752 16.4028 16.4028 16.4214 16.4214 17.2697 17.2697 k = 0.1838 0.1838 0.1838 ( 2479 PWs) bands (ev): -22.8916 -22.8916 -10.7358 -10.7358 -10.7340 -10.7340 -9.6304 -9.6304 -9.6257 -9.6257 -9.2230 -9.2230 -8.0142 -8.0142 -5.8035 -5.8035 -5.4143 -5.4143 -5.1069 -5.1069 -4.3694 -4.3694 -4.3504 -4.3504 3.6032 3.6032 6.0328 6.0328 6.1820 6.1820 7.6842 7.6842 8.2646 8.2646 8.2676 8.2676 9.2334 9.2334 9.2835 9.2835 9.3191 9.3191 14.2026 14.2026 16.4698 16.4698 16.4899 16.4899 17.3123 17.3123 k = 0.1912 0.1912 0.1912 ( 2473 PWs) bands (ev): -22.8907 -22.8907 -10.7260 -10.7260 -10.7240 -10.7240 -9.6279 -9.6279 -9.6231 -9.6231 -9.2242 -9.2242 -7.9930 -7.9930 -5.8209 -5.8209 -5.4571 -5.4571 -5.1324 -5.1324 -4.3740 -4.3740 -4.3474 -4.3474 3.5168 3.5168 6.1174 6.1174 6.2643 6.2643 7.6278 7.6278 8.2303 8.2303 8.2326 8.2326 9.2558 9.2558 9.2934 9.2934 9.3280 9.3280 14.3294 14.3294 16.5362 16.5362 16.5579 16.5579 17.3537 17.3537 k = 0.1985 0.1985 0.1985 ( 2473 PWs) bands (ev): -22.8898 -22.8898 -10.7160 -10.7160 -10.7138 -10.7138 -9.6252 -9.6252 -9.6202 -9.6202 -9.2254 -9.2254 -7.9707 -7.9707 -5.8396 -5.8396 -5.5001 -5.5001 -5.1576 -5.1576 -4.3793 -4.3793 -4.3450 -4.3450 3.4295 3.4295 6.2040 6.2040 6.3484 6.3484 7.5747 7.5747 8.1969 8.1969 8.1985 8.1985 9.2786 9.2786 9.3038 9.3038 9.3375 9.3375 14.4551 14.4551 16.6017 16.6017 16.6251 16.6251 17.3940 17.3940 k = 0.2059 0.2059 0.2059 ( 2467 PWs) bands (ev): -22.8889 -22.8889 -10.7057 -10.7057 -10.7034 -10.7034 -9.6223 -9.6223 -9.6172 -9.6172 -9.2266 -9.2266 -7.9473 -7.9473 -5.8596 -5.8596 -5.5433 -5.5433 -5.1824 -5.1824 -4.3853 -4.3853 -4.3434 -4.3434 3.3415 3.3415 6.2923 6.2923 6.4342 6.4342 7.5249 7.5249 8.1645 8.1645 8.1653 8.1653 9.3017 9.3017 9.3150 9.3150 9.3476 9.3476 14.5796 14.5796 16.6659 16.6659 16.6910 16.6910 17.4333 17.4333 k = 0.2132 0.2132 0.2132 ( 2461 PWs) bands (ev): -22.8880 -22.8880 -10.6953 -10.6953 -10.6928 -10.6928 -9.6192 -9.6192 -9.6140 -9.6140 -9.2279 -9.2279 -7.9229 -7.9229 -5.8809 -5.8809 -5.5867 -5.5867 -5.2068 -5.2068 -4.3919 -4.3919 -4.3425 -4.3425 3.2530 3.2530 6.3823 6.3823 6.5216 6.5216 7.4787 7.4787 8.1332 8.1332 8.1333 8.1333 9.3234 9.3234 9.3287 9.3287 9.3582 9.3582 14.7024 14.7024 16.7286 16.7286 16.7552 16.7552 17.4720 17.4720 k = 0.2206 0.2206 0.2206 ( 2467 PWs) bands (ev): -22.8870 -22.8870 -10.6847 -10.6847 -10.6821 -10.6821 -9.6159 -9.6159 -9.6106 -9.6106 -9.2291 -9.2291 -7.8974 -7.8974 -5.9036 -5.9036 -5.6300 -5.6300 -5.2306 -5.2306 -4.3991 -4.3991 -4.3424 -4.3424 3.1640 3.1640 6.4737 6.4737 6.6104 6.6104 7.4361 7.4361 8.1024 8.1024 8.1032 8.1032 9.3376 9.3376 9.3508 9.3508 9.3695 9.3695 14.8231 14.8231 16.7891 16.7891 16.8173 16.8173 17.5101 17.5101 k = 0.2279 0.2279 0.2279 ( 2476 PWs) bands (ev): -22.8861 -22.8861 -10.6739 -10.6739 -10.6712 -10.6712 -9.6124 -9.6124 -9.6070 -9.6070 -9.2304 -9.2304 -7.8708 -7.8708 -5.9274 -5.9274 -5.6734 -5.6734 -5.2540 -5.2540 -4.4069 -4.4069 -4.3431 -4.3431 3.0747 3.0747 6.5663 6.5663 6.7003 6.7003 7.3972 7.3972 8.0730 8.0730 8.0745 8.0745 9.3506 9.3506 9.3751 9.3751 9.3814 9.3814 14.9414 14.9414 16.8469 16.8469 16.8765 16.8765 17.5479 17.5479 k = 0.2353 0.2353 0.2353 ( 2470 PWs) bands (ev): -22.8851 -22.8851 -10.6630 -10.6630 -10.6602 -10.6602 -9.6086 -9.6086 -9.6032 -9.6032 -9.2318 -9.2318 -7.8431 -7.8431 -5.9525 -5.9525 -5.7167 -5.7167 -5.2769 -5.2769 -4.4151 -4.4151 -4.3447 -4.3447 2.9853 2.9853 6.6599 6.6599 6.7911 6.7911 7.3620 7.3620 8.0451 8.0451 8.0474 8.0474 9.3641 9.3641 9.3939 9.3939 9.3998 9.3998 15.0566 15.0566 16.9015 16.9015 16.9323 16.9323 17.5859 17.5859 k = 0.2426 0.2426 0.2426 ( 2470 PWs) bands (ev): -22.8842 -22.8842 -10.6521 -10.6521 -10.6491 -10.6491 -9.6047 -9.6047 -9.5992 -9.5992 -9.2331 -9.2331 -7.8145 -7.8145 -5.9785 -5.9785 -5.7599 -5.7599 -5.2993 -5.2993 -4.4238 -4.4238 -4.3471 -4.3471 2.8959 2.8959 6.7541 6.7541 6.8825 6.8825 7.3305 7.3305 8.0189 8.0189 8.0220 8.0220 9.3781 9.3781 9.4070 9.4070 9.4248 9.4248 15.1682 15.1682 16.9522 16.9522 16.9839 16.9839 17.6242 17.6242 k = 0.2500 0.2500 0.2500 ( 2470 PWs) bands (ev): -22.8833 -22.8833 -10.6411 -10.6411 -10.6380 -10.6380 -9.6005 -9.6005 -9.5950 -9.5950 -9.2345 -9.2345 -7.7847 -7.7847 -6.0056 -6.0056 -5.8029 -5.8029 -5.3211 -5.3211 -4.4329 -4.4329 -4.3505 -4.3505 2.8065 2.8065 6.8485 6.8485 6.9742 6.9742 7.3028 7.3028 7.9946 7.9946 7.9985 7.9985 9.3927 9.3927 9.4207 9.4207 9.4500 9.4500 15.2757 15.2757 16.9980 16.9980 17.0302 17.0302 17.6634 17.6634 k = 0.2574 0.2574 0.2574 ( 2470 PWs) bands (ev): -22.8823 -22.8823 -10.6300 -10.6300 -10.6268 -10.6268 -9.5961 -9.5961 -9.5906 -9.5906 -9.2359 -9.2359 -7.7540 -7.7540 -6.0336 -6.0336 -5.8456 -5.8456 -5.3425 -5.3425 -4.4424 -4.4424 -4.3547 -4.3547 2.7173 2.7173 6.9427 6.9427 7.0657 7.0657 7.2789 7.2789 7.9727 7.9727 7.9774 7.9774 9.4078 9.4078 9.4350 9.4350 9.4754 9.4754 15.3784 15.3784 17.0383 17.0383 17.0703 17.0703 17.7041 17.7041 k = 0.2647 0.2647 0.2647 ( 2470 PWs) bands (ev): -22.8814 -22.8814 -10.6190 -10.6190 -10.6156 -10.6156 -9.5914 -9.5914 -9.5859 -9.5859 -9.2373 -9.2373 -7.7223 -7.7223 -6.0623 -6.0623 -5.8881 -5.8881 -5.3634 -5.3634 -4.4522 -4.4522 -4.3599 -4.3599 2.6286 2.6286 7.0359 7.0359 7.1562 7.1562 7.2590 7.2590 7.9535 7.9535 7.9592 7.9592 9.4236 9.4236 9.4499 9.4499 9.5008 9.5008 15.4755 15.4755 17.0720 17.0720 17.1031 17.1031 17.7467 17.7467 k = 0.2721 0.2721 0.2721 ( 2470 PWs) bands (ev): -22.8805 -22.8805 -10.6079 -10.6079 -10.6045 -10.6045 -9.5865 -9.5865 -9.5810 -9.5810 -9.2387 -9.2387 -7.6897 -7.6897 -6.0918 -6.0918 -5.9303 -5.9303 -5.3838 -5.3838 -4.4623 -4.4623 -4.3660 -4.3660 2.5403 2.5403 7.1263 7.1263 7.2439 7.2439 7.2450 7.2450 7.9377 7.9377 7.9445 7.9445 9.4398 9.4398 9.4654 9.4654 9.5263 9.5263 15.5663 15.5663 17.0981 17.0981 17.1274 17.1274 17.7919 17.7919 k = 0.2794 0.2794 0.2794 ( 2470 PWs) bands (ev): -22.8796 -22.8796 -10.5969 -10.5969 -10.5934 -10.5934 -9.5814 -9.5814 -9.5760 -9.5760 -9.2402 -9.2402 -7.6562 -7.6562 -6.1218 -6.1218 -5.9720 -5.9720 -5.4037 -5.4037 -4.4727 -4.4727 -4.3729 -4.3729 2.4526 2.4526 7.2018 7.2018 7.2444 7.2444 7.3306 7.3306 7.9265 7.9265 7.9348 7.9348 9.4567 9.4567 9.4814 9.4814 9.5518 9.5518 15.6502 15.6502 17.1159 17.1159 17.1423 17.1423 17.8405 17.8405 k = 0.2868 0.2868 0.2868 ( 2464 PWs) bands (ev): -22.8787 -22.8787 -10.5860 -10.5860 -10.5824 -10.5824 -9.5761 -9.5761 -9.5707 -9.5707 -9.2416 -9.2416 -7.6218 -7.6218 -6.1522 -6.1522 -6.0133 -6.0133 -5.4233 -5.4233 -4.4833 -4.4833 -4.3807 -4.3807 2.3657 2.3657 7.2116 7.2116 7.3094 7.3094 7.4108 7.4108 7.9213 7.9213 7.9319 7.9319 9.4740 9.4740 9.4980 9.4980 9.5772 9.5772 15.7264 15.7264 17.1246 17.1246 17.1470 17.1470 17.8930 17.8930 k = 0.2941 0.2941 0.2941 ( 2470 PWs) bands (ev): -22.8778 -22.8778 -10.5752 -10.5752 -10.5715 -10.5715 -9.5705 -9.5705 -9.5652 -9.5652 -9.2431 -9.2431 -7.5866 -7.5866 -6.1830 -6.1830 -6.0541 -6.0541 -5.4424 -5.4424 -4.4940 -4.4940 -4.3894 -4.3894 2.2798 2.2798 7.2070 7.2070 7.3851 7.3851 7.4824 7.4824 7.9245 7.9245 7.9389 7.9389 9.4919 9.4919 9.5152 9.5152 9.6024 9.6024 15.7943 15.7943 17.1237 17.1237 17.1410 17.1410 17.9501 17.9501 k = 0.3015 0.3015 0.3015 ( 2473 PWs) bands (ev): -22.8770 -22.8770 -10.5645 -10.5645 -10.5608 -10.5608 -9.5647 -9.5647 -9.5595 -9.5595 -9.2445 -9.2445 -7.5506 -7.5506 -6.2140 -6.2140 -6.0942 -6.0942 -5.4612 -5.4612 -4.5049 -4.5049 -4.3990 -4.3990 2.1949 2.1949 7.2040 7.2040 7.4518 7.4518 7.5414 7.5414 7.9394 7.9394 7.9596 7.9596 9.5103 9.5103 9.5328 9.5328 9.6275 9.6275 15.8534 15.8534 17.1131 17.1131 17.1242 17.1242 18.0123 18.0123 k = 0.3088 0.3088 0.3088 ( 2473 PWs) bands (ev): -22.8761 -22.8761 -10.5539 -10.5539 -10.5503 -10.5503 -9.5587 -9.5587 -9.5536 -9.5536 -9.2460 -9.2460 -7.5140 -7.5140 -6.2452 -6.2452 -6.1338 -6.1338 -5.4796 -5.4796 -4.5158 -4.5158 -4.4093 -4.4093 2.1113 2.1113 7.2036 7.2036 7.5049 7.5049 7.5845 7.5845 7.9692 7.9692 7.9971 7.9971 9.5291 9.5291 9.5510 9.5510 9.6523 9.6523 15.9035 15.9035 17.0928 17.0928 17.0971 17.0971 18.0799 18.0799 k = 0.3162 0.3162 0.3162 ( 2473 PWs) bands (ev): -22.8753 -22.8753 -10.5435 -10.5435 -10.5399 -10.5399 -9.5525 -9.5525 -9.5475 -9.5475 -9.2475 -9.2475 -7.4768 -7.4768 -6.2763 -6.2763 -6.1726 -6.1726 -5.4976 -5.4976 -4.5268 -4.5268 -4.4204 -4.4204 2.0290 2.0290 7.2058 7.2058 7.5425 7.5425 7.6115 7.6115 8.0155 8.0155 8.0514 8.0514 9.5484 9.5484 9.5696 9.5696 9.6768 9.6768 15.9444 15.9444 17.0604 17.0604 17.0633 17.0633 18.1530 18.1530 k = 0.3235 0.3235 0.3235 ( 2473 PWs) bands (ev): -22.8745 -22.8745 -10.5334 -10.5334 -10.5298 -10.5298 -9.5461 -9.5461 -9.5412 -9.5412 -9.2490 -9.2490 -7.4390 -7.4390 -6.3073 -6.3073 -6.2107 -6.2107 -5.5153 -5.5153 -4.5377 -4.5377 -4.4321 -4.4321 1.9482 1.9482 7.2105 7.2105 7.5657 7.5657 7.6255 7.6255 8.0767 8.0767 8.1191 8.1191 9.5680 9.5680 9.5887 9.5887 9.7009 9.7009 15.9763 15.9763 17.0149 17.0149 17.0253 17.0253 18.2315 18.2315 k = 0.3309 0.3309 0.3309 ( 2473 PWs) bands (ev): -22.8737 -22.8737 -10.5235 -10.5235 -10.5199 -10.5199 -9.5396 -9.5396 -9.5348 -9.5348 -9.2504 -9.2504 -7.4007 -7.4007 -6.3381 -6.3381 -6.2479 -6.2479 -5.5327 -5.5327 -4.5486 -4.5486 -4.4446 -4.4446 1.8692 1.8692 7.2176 7.2176 7.5778 7.5778 7.6307 7.6307 8.1494 8.1494 8.1957 8.1957 9.5881 9.5881 9.6083 9.6083 9.7246 9.7246 15.9996 15.9996 16.9619 16.9619 16.9797 16.9797 18.3152 18.3152 k = 0.3382 0.3382 0.3382 ( 2467 PWs) bands (ev): -22.8729 -22.8729 -10.5138 -10.5138 -10.5104 -10.5104 -9.5329 -9.5329 -9.5283 -9.5283 -9.2519 -9.2519 -7.3621 -7.3621 -6.3686 -6.3686 -6.2843 -6.2843 -5.5498 -5.5498 -4.5594 -4.5594 -4.4576 -4.4576 1.7919 1.7919 7.2268 7.2268 7.5824 7.5824 7.6305 7.6305 8.2295 8.2295 8.2776 8.2776 9.6085 9.6085 9.6282 9.6282 9.7478 9.7478 16.0146 16.0146 16.9023 16.9023 16.9275 16.9275 18.4034 18.4034 k = 0.3456 0.3456 0.3456 ( 2467 PWs) bands (ev): -22.8722 -22.8722 -10.5044 -10.5044 -10.5011 -10.5011 -9.5260 -9.5260 -9.5216 -9.5216 -9.2533 -9.2533 -7.3233 -7.3233 -6.3986 -6.3986 -6.3197 -6.3197 -5.5666 -5.5666 -4.5700 -4.5700 -4.4711 -4.4711 1.7167 1.7167 7.2380 7.2380 7.5822 7.5822 7.6270 7.6270 8.3141 8.3141 8.3623 8.3623 9.6293 9.6293 9.6485 9.6485 9.7705 9.7705 16.0222 16.0222 16.8374 16.8374 16.8695 16.8695 18.4951 18.4951 k = 0.3529 0.3529 0.3529 ( 2461 PWs) bands (ev): -22.8715 -22.8715 -10.4954 -10.4954 -10.4921 -10.4921 -9.5191 -9.5191 -9.5149 -9.5149 -9.2548 -9.2548 -7.2843 -7.2843 -6.4281 -6.4281 -6.3541 -6.3541 -5.5831 -5.5831 -4.5805 -4.5805 -4.4851 -4.4851 1.6437 1.6437 7.2509 7.2509 7.5791 7.5791 7.6217 7.6217 8.4010 8.4010 8.4481 8.4481 9.6504 9.6504 9.6692 9.6692 9.7926 9.7926 16.0229 16.0229 16.7683 16.7683 16.8070 16.8070 18.5888 18.5888 k = 0.3603 0.3603 0.3603 ( 2455 PWs) bands (ev): -22.8708 -22.8708 -10.4866 -10.4866 -10.4835 -10.4835 -9.5121 -9.5121 -9.5081 -9.5081 -9.2561 -9.2561 -7.2453 -7.2453 -6.4569 -6.4569 -6.3874 -6.3874 -5.5993 -5.5993 -4.5907 -4.5907 -4.4994 -4.4994 1.5729 1.5729 7.2653 7.2653 7.5743 7.5743 7.6155 7.6155 8.4886 8.4886 8.5338 8.5338 9.6718 9.6718 9.6903 9.6903 9.8140 9.8140 16.0176 16.0176 16.6959 16.6959 16.7407 16.7407 18.6809 18.6809 k = 0.3676 0.3676 0.3676 ( 2455 PWs) bands (ev): -22.8701 -22.8701 -10.4783 -10.4783 -10.4753 -10.4753 -9.5051 -9.5051 -9.5013 -9.5013 -9.2575 -9.2575 -7.2064 -7.2064 -6.4850 -6.4850 -6.4195 -6.4195 -5.6152 -5.6152 -4.6007 -4.6007 -4.5141 -4.5141 1.5047 1.5047 7.2809 7.2809 7.5685 7.5685 7.6087 7.6087 8.5758 8.5758 8.6185 8.6185 9.6935 9.6935 9.7117 9.7117 9.8347 9.8347 16.0071 16.0071 16.6212 16.6212 16.6716 16.6716 18.7633 18.7633 k = 0.3750 0.3750 0.3750 ( 2458 PWs) bands (ev): -22.8695 -22.8695 -10.4702 -10.4702 -10.4675 -10.4675 -9.4980 -9.4980 -9.4945 -9.4945 -9.2588 -9.2588 -7.1677 -7.1677 -6.5123 -6.5123 -6.4504 -6.4504 -5.6308 -5.6308 -4.6103 -4.6103 -4.5289 -4.5289 1.4390 1.4390 7.2975 7.2975 7.5623 7.5623 7.6018 7.6018 8.6618 8.6618 8.7016 8.7016 9.7154 9.7154 9.7334 9.7334 9.8547 9.8547 15.9921 15.9921 16.5452 16.5452 16.6007 16.6007 18.8280 18.8280 k = 0.3824 0.3824 0.3824 ( 2458 PWs) bands (ev): -22.8689 -22.8689 -10.4626 -10.4626 -10.4600 -10.4600 -9.4910 -9.4910 -9.4878 -9.4878 -9.2601 -9.2601 -7.1295 -7.1295 -6.5386 -6.5386 -6.4801 -6.4801 -5.6461 -5.6461 -4.6196 -4.6196 -4.5438 -4.5438 1.3762 1.3762 7.3148 7.3148 7.5560 7.5560 7.5950 7.5950 8.7457 8.7457 8.7823 8.7823 9.7377 9.7377 9.7554 9.7554 9.8739 9.8739 15.9734 15.9734 16.4687 16.4687 16.5288 16.5288 18.8806 18.8806 k = 0.3897 0.3897 0.3897 ( 2458 PWs) bands (ev): -22.8683 -22.8683 -10.4554 -10.4554 -10.4530 -10.4530 -9.4841 -9.4841 -9.4811 -9.4811 -9.2614 -9.2614 -7.0918 -7.0918 -6.5638 -6.5638 -6.5083 -6.5083 -5.6610 -5.6610 -4.6286 -4.6286 -4.5587 -4.5587 1.3163 1.3163 7.3326 7.3326 7.5498 7.5498 7.5884 7.5884 8.8269 8.8269 8.8601 8.8601 9.7602 9.7602 9.7778 9.7778 9.8921 9.8921 15.9517 15.9517 16.3927 16.3927 16.4565 16.4565 18.9275 18.9275 k = 0.3971 0.3971 0.3971 ( 2458 PWs) bands (ev): -22.8678 -22.8678 -10.4485 -10.4485 -10.4464 -10.4464 -9.4773 -9.4773 -9.4746 -9.4746 -9.2626 -9.2626 -7.0549 -7.0549 -6.5879 -6.5879 -6.5352 -6.5352 -5.6756 -5.6756 -4.6371 -4.6371 -4.5735 -4.5735 1.2595 1.2595 7.3505 7.3505 7.5439 7.5439 7.5821 7.5821 8.9048 8.9048 8.9345 8.9345 9.7829 9.7829 9.8004 9.8004 9.9095 9.9095 15.9275 15.9275 16.3179 16.3179 16.3848 16.3848 18.9708 18.9708 k = 0.4044 0.4044 0.4044 ( 2452 PWs) bands (ev): -22.8673 -22.8673 -10.4422 -10.4422 -10.4402 -10.4402 -9.4707 -9.4707 -9.4683 -9.4683 -9.2637 -9.2637 -7.0190 -7.0190 -6.6108 -6.6108 -6.5605 -6.5605 -5.6898 -5.6898 -4.6452 -4.6452 -4.5880 -4.5880 1.2059 1.2059 7.3684 7.3684 7.5385 7.5385 7.5762 7.5762 8.9789 8.9789 9.0051 9.0051 9.8058 9.8058 9.8232 9.8232 9.9259 9.9259 15.9014 15.9014 16.2454 16.2454 16.3143 16.3143 19.0112 19.0113 k = 0.4118 0.4118 0.4118 ( 2458 PWs) bands (ev): -22.8668 -22.8668 -10.4362 -10.4362 -10.4345 -10.4345 -9.4643 -9.4643 -9.4622 -9.4622 -9.2648 -9.2648 -6.9843 -6.9843 -6.6323 -6.6323 -6.5843 -6.5843 -5.7036 -5.7036 -4.6528 -4.6528 -4.6021 -4.6021 1.1557 1.1557 7.3858 7.3858 7.5335 7.5335 7.5706 7.5706 9.0487 9.0487 9.0713 9.0713 9.8289 9.8289 9.8462 9.8462 9.9413 9.9413 15.8737 15.8737 16.1758 16.1758 16.2458 16.2458 19.0489 19.0545 k = 0.4191 0.4191 0.4191 ( 2449 PWs) bands (ev): -22.8664 -22.8664 -10.4307 -10.4307 -10.4292 -10.4292 -9.4582 -9.4582 -9.4563 -9.4563 -9.2658 -9.2658 -6.9510 -6.9510 -6.6524 -6.6524 -6.6065 -6.6065 -5.7169 -5.7169 -4.6599 -4.6599 -4.6157 -4.6157 1.1089 1.1089 7.4026 7.4026 7.5292 7.5292 7.5655 7.5655 9.1137 9.1137 9.1329 9.1329 9.8521 9.8521 9.8692 9.8692 9.9557 9.9557 15.8449 15.8449 16.1102 16.1102 16.1798 16.1798 19.0837 19.0897 k = 0.4265 0.4265 0.4265 ( 2455 PWs) bands (ev): -22.8660 -22.8660 -10.4256 -10.4256 -10.4244 -10.4244 -9.4523 -9.4523 -9.4508 -9.4508 -9.2667 -9.2667 -6.9194 -6.9194 -6.6709 -6.6709 -6.6270 -6.6270 -5.7296 -5.7296 -4.6665 -4.6665 -4.6288 -4.6288 1.0658 1.0658 7.4183 7.4183 7.5258 7.5258 7.5609 7.5609 9.1734 9.1734 9.1893 9.1893 9.8753 9.8753 9.8922 9.8922 9.9690 9.9690 15.8151 15.8151 16.0494 16.0494 16.1170 16.1170 19.1164 19.1172 k = 0.4338 0.4338 0.4338 ( 2461 PWs) bands (ev): -22.8656 -22.8656 -10.4211 -10.4211 -10.4200 -10.4200 -9.4469 -9.4469 -9.4456 -9.4456 -9.2676 -9.2676 -6.8899 -6.8899 -6.6877 -6.6877 -6.6457 -6.6457 -5.7417 -5.7417 -4.6726 -4.6726 -4.6410 -4.6410 1.0265 1.0265 7.4326 7.4326 7.5232 7.5232 7.5567 7.5567 9.2275 9.2275 9.2404 9.2404 9.8981 9.8981 9.9148 9.9148 9.9811 9.9811 15.7845 15.7845 15.9943 15.9943 16.0580 16.0580 19.1447 19.1482 k = 0.4412 0.4412 0.4412 ( 2470 PWs) bands (ev): -22.8653 -22.8653 -10.4169 -10.4169 -10.4161 -10.4161 -9.4419 -9.4419 -9.4409 -9.4409 -9.2684 -9.2684 -6.8627 -6.8627 -6.7026 -6.7026 -6.6627 -6.6627 -5.7530 -5.7530 -4.6781 -4.6781 -4.6524 -4.6524 0.9909 0.9909 7.4450 7.4450 7.5219 7.5219 7.5529 7.5529 9.2759 9.2759 9.2860 9.2860 9.9203 9.9203 9.9368 9.9368 9.9922 9.9922 15.7535 15.7535 15.9458 15.9458 16.0034 16.0034 19.1723 19.1732 k = 0.4485 0.4485 0.4485 ( 2467 PWs) bands (ev): -22.8650 -22.8650 -10.4133 -10.4133 -10.4126 -10.4126 -9.4374 -9.4374 -9.4366 -9.4366 -9.2691 -9.2691 -6.8382 -6.8382 -6.7155 -6.7155 -6.6777 -6.6777 -5.7635 -5.7635 -4.6829 -4.6829 -4.6628 -4.6628 0.9593 0.9593 7.4553 7.4553 7.5220 7.5220 7.5496 7.5496 9.3183 9.3183 9.3259 9.3259 9.9416 9.9416 9.9578 9.9578 10.0021 10.0021 15.7225 15.7225 15.9041 15.9041 15.9539 15.9539 19.1949 19.1956 k = 0.4559 0.4559 0.4559 ( 2467 PWs) bands (ev): -22.8648 -22.8648 -10.4101 -10.4101 -10.4096 -10.4096 -9.4333 -9.4333 -9.4327 -9.4327 -9.2697 -9.2697 -6.8173 -6.8173 -6.7258 -6.7258 -6.6909 -6.6909 -5.7730 -5.7730 -4.6872 -4.6872 -4.6721 -4.6721 0.9318 0.9318 7.4630 7.4630 7.5235 7.5235 7.5468 7.5468 9.3547 9.3547 9.3602 9.3602 9.9614 9.9614 9.9774 9.9774 10.0109 10.0109 15.6924 15.6924 15.8694 15.8694 15.9097 15.9097 19.2138 19.2149 k = 0.4632 0.4632 0.4632 ( 2467 PWs) bands (ev): -22.8646 -22.8646 -10.4075 -10.4075 -10.4071 -10.4071 -9.4299 -9.4299 -9.4294 -9.4294 -9.2702 -9.2702 -6.8005 -6.8005 -6.7331 -6.7331 -6.7021 -6.7021 -5.7813 -5.7813 -4.6908 -4.6908 -4.6802 -4.6802 0.9083 0.9083 7.4684 7.4684 7.5263 7.5263 7.5444 7.5444 9.3851 9.3851 9.3889 9.3889 9.9792 9.9792 9.9950 9.9950 10.0185 10.0185 15.6643 15.6643 15.8413 15.8413 15.8715 15.8715 19.2310 19.2312 k = 0.4706 0.4706 0.4706 ( 2455 PWs) bands (ev): -22.8644 -22.8644 -10.4053 -10.4053 -10.4050 -10.4050 -9.4270 -9.4270 -9.4267 -9.4267 -9.2706 -9.2706 -6.7892 -6.7892 -6.7363 -6.7363 -6.7114 -6.7114 -5.7884 -5.7884 -4.6938 -4.6938 -4.6869 -4.6869 0.8890 0.8890 7.4717 7.4717 7.5298 7.5298 7.5424 7.5424 9.4098 9.4098 9.4121 9.4121 9.9943 9.9943 10.0103 10.0103 10.0251 10.0251 15.6394 15.6394 15.8191 15.8191 15.8397 15.8397 19.2445 19.2449 k = 0.4779 0.4779 0.4779 ( 2455 PWs) bands (ev): -22.8643 -22.8643 -10.4035 -10.4035 -10.4034 -10.4034 -9.4247 -9.4247 -9.4245 -9.4245 -9.2710 -9.2710 -6.7836 -6.7836 -6.7353 -6.7353 -6.7186 -6.7186 -5.7941 -5.7941 -4.6961 -4.6961 -4.6922 -4.6922 0.8739 0.8739 7.4736 7.4736 7.5334 7.5334 7.5409 7.5409 9.4287 9.4287 9.4300 9.4300 10.0063 10.0063 10.0227 10.0227 10.0307 10.0307 15.6189 15.6189 15.8024 15.8024 15.8145 15.8145 19.2554 19.2555 k = 0.4853 0.4853 0.4853 ( 2443 PWs) bands (ev): -22.8641 -22.8641 -10.4023 -10.4023 -10.4023 -10.4023 -9.4230 -9.4230 -9.4229 -9.4229 -9.2712 -9.2712 -6.7820 -6.7820 -6.7320 -6.7320 -6.7238 -6.7238 -5.7982 -5.7982 -4.6978 -4.6978 -4.6960 -4.6960 0.8632 0.8632 7.4746 7.4746 7.5363 7.5363 7.5398 7.5398 9.4421 9.4421 9.4427 9.4427 10.0146 10.0146 10.0319 10.0319 10.0352 10.0352 15.6037 15.6037 15.7908 15.7908 15.7963 15.7963 19.2591 19.2597 k = 0.4926 0.4926 0.4926 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4016 -10.4016 -10.4016 -10.4016 -9.4220 -9.4220 -9.4220 -9.4220 -9.2714 -9.2714 -6.7821 -6.7821 -6.7290 -6.7290 -6.7269 -6.7269 -5.8008 -5.8008 -4.6988 -4.6988 -4.6984 -4.6984 0.8567 0.8567 7.4751 7.4751 7.5383 7.5383 7.5391 7.5391 9.4501 9.4501 9.4502 9.4502 10.0195 10.0195 10.0375 10.0375 10.0383 10.0383 15.5943 15.5943 15.7839 15.7839 15.7853 15.7853 19.2529 19.2530 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4013 -10.4013 -10.4013 -10.4013 -9.4217 -9.4217 -9.4217 -9.4217 -9.2714 -9.2714 -6.7822 -6.7822 -6.7279 -6.7279 -6.7279 -6.7279 -5.8016 -5.8016 -4.6991 -4.6991 -4.6991 -4.6991 0.8545 0.8545 7.4753 7.4753 7.5389 7.5389 7.5389 7.5389 9.4527 9.4527 9.4527 9.4527 10.0210 10.0210 10.0394 10.0394 10.0394 10.0394 15.5911 15.5911 15.7817 15.7817 15.7817 15.7817 19.2509 19.2509 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4013 -10.4013 -10.4013 -10.4013 -9.4217 -9.4217 -9.4217 -9.4217 -9.2714 -9.2714 -6.7822 -6.7822 -6.7279 -6.7279 -6.7279 -6.7279 -5.8016 -5.8016 -4.6991 -4.6991 -4.6991 -4.6991 0.8545 0.8545 7.4753 7.4753 7.5389 7.5389 7.5389 7.5389 9.4527 9.4527 9.4527 9.4527 10.0210 10.0210 10.0394 10.0394 10.0394 10.0394 15.5911 15.5911 15.7817 15.7817 15.7817 15.7817 19.2509 19.2513 k = 0.4911 0.5000 0.4911 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4017 -10.4017 -10.4015 -10.4015 -9.4222 -9.4222 -9.4218 -9.4218 -9.2714 -9.2714 -6.7821 -6.7821 -6.7290 -6.7290 -6.7269 -6.7269 -5.8008 -5.8008 -4.6988 -4.6988 -4.6984 -4.6984 0.8566 0.8566 7.4751 7.4751 7.5382 7.5382 7.5392 7.5392 9.4490 9.4490 9.4515 9.4515 10.0195 10.0195 10.0374 10.0374 10.0384 10.0384 15.5942 15.5942 15.7840 15.7840 15.7852 15.7852 19.2528 19.2530 k = 0.4821 0.5000 0.4821 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4028 -10.4028 -10.4018 -10.4018 -9.4236 -9.4236 -9.4223 -9.4223 -9.2712 -9.2712 -6.7819 -6.7819 -6.7322 -6.7322 -6.7237 -6.7237 -5.7983 -5.7983 -4.6977 -4.6977 -4.6962 -4.6962 0.8630 0.8630 7.4746 7.4746 7.5362 7.5362 7.5400 7.5400 9.4376 9.4376 9.4476 9.4476 10.0146 10.0146 10.0317 10.0317 10.0357 10.0357 15.6035 15.6035 15.7909 15.7909 15.7958 15.7958 19.2585 19.2589 k = 0.4732 0.5000 0.4732 ( 2454 PWs) bands (ev): -22.8642 -22.8642 -10.4045 -10.4045 -10.4023 -10.4023 -9.4260 -9.4260 -9.4230 -9.4230 -9.2710 -9.2710 -6.7825 -6.7825 -6.7374 -6.7374 -6.7176 -6.7176 -5.7942 -5.7942 -4.6960 -4.6960 -4.6925 -4.6925 0.8736 0.8736 7.4736 7.4736 7.5332 7.5332 7.5413 7.5413 9.4184 9.4184 9.4412 9.4412 10.0060 10.0060 10.0223 10.0223 10.0319 10.0319 15.6186 15.6186 15.8026 15.8026 15.8133 15.8133 19.2463 19.2597 k = 0.4643 0.5000 0.4643 ( 2458 PWs) bands (ev): -22.8644 -22.8644 -10.4070 -10.4070 -10.4031 -10.4031 -9.4293 -9.4293 -9.4241 -9.4241 -9.2707 -9.2707 -6.7846 -6.7846 -6.7444 -6.7444 -6.7079 -6.7079 -5.7886 -5.7886 -4.6935 -4.6935 -4.6874 -4.6874 0.8885 0.8885 7.4714 7.4714 7.5296 7.5296 7.5431 7.5431 9.3915 9.3915 9.4323 9.4323 9.9934 9.9934 10.0096 10.0096 10.0272 10.0272 15.6392 15.6392 15.8191 15.8191 15.8377 15.8377 19.2285 19.2306 k = 0.4554 0.5000 0.4554 ( 2462 PWs) bands (ev): -22.8646 -22.8646 -10.4102 -10.4102 -10.4041 -10.4041 -9.4335 -9.4335 -9.4255 -9.4255 -9.2702 -9.2702 -6.7888 -6.7888 -6.7529 -6.7529 -6.6943 -6.6943 -5.7816 -5.7816 -4.6904 -4.6904 -4.6810 -4.6810 0.9075 0.9075 7.4677 7.4677 7.5261 7.5261 7.5455 7.5455 9.3567 9.3567 9.4209 9.4209 9.9773 9.9773 9.9939 9.9939 10.0219 10.0219 15.6646 15.6646 15.8407 15.8407 15.8687 15.8687 19.2058 19.2060 k = 0.4464 0.5000 0.4464 ( 2466 PWs) bands (ev): -22.8648 -22.8648 -10.4141 -10.4141 -10.4054 -10.4054 -9.4384 -9.4384 -9.4271 -9.4271 -9.2697 -9.2697 -6.7953 -6.7953 -6.7625 -6.7625 -6.6767 -6.6767 -5.7733 -5.7733 -4.6866 -4.6866 -4.6733 -4.6733 0.9306 0.9306 7.4616 7.4616 7.5234 7.5234 7.5485 7.5485 9.3138 9.3138 9.4070 9.4070 9.9581 9.9581 9.9752 9.9752 10.0157 10.0157 15.6941 15.6941 15.8674 15.8674 15.9061 15.9061 19.1788 19.1788 k = 0.4375 0.5000 0.4375 ( 2466 PWs) bands (ev): -22.8650 -22.8650 -10.4187 -10.4187 -10.4068 -10.4068 -9.4441 -9.4441 -9.4290 -9.4290 -9.2691 -9.2691 -6.8044 -6.8044 -6.7726 -6.7726 -6.6554 -6.6554 -5.7640 -5.7640 -4.6822 -4.6822 -4.6644 -4.6644 0.9578 0.9578 7.4529 7.4529 7.5221 7.5221 7.5522 7.5522 9.2630 9.2630 9.3906 9.3906 9.9365 9.9365 9.9539 9.9539 10.0086 10.0086 15.7269 15.7269 15.8995 15.8995 15.9496 15.9496 19.1473 19.1473 k = 0.4286 0.5000 0.4286 ( 2466 PWs) bands (ev): -22.8653 -22.8653 -10.4239 -10.4239 -10.4085 -10.4085 -9.4504 -9.4504 -9.4313 -9.4313 -9.2684 -9.2684 -6.8162 -6.8162 -6.7827 -6.7827 -6.6306 -6.6306 -5.7536 -5.7536 -4.6771 -4.6771 -4.6543 -4.6543 0.9891 0.9891 7.4415 7.4415 7.5222 7.5222 7.5565 7.5565 9.2043 9.2043 9.3718 9.3718 9.9130 9.9130 9.9301 9.9301 10.0005 10.0005 15.7622 15.7622 15.9371 15.9371 15.9989 15.9989 19.1116 19.1116 k = 0.4196 0.5000 0.4196 ( 2454 PWs) bands (ev): -22.8656 -22.8656 -10.4299 -10.4299 -10.4104 -10.4104 -9.4573 -9.4573 -9.4338 -9.4338 -9.2677 -9.2677 -6.8304 -6.8304 -6.7927 -6.7927 -6.6024 -6.6024 -5.7425 -5.7425 -4.6715 -4.6715 -4.6433 -4.6433 1.0243 1.0243 7.4278 7.4278 7.5236 7.5236 7.5615 7.5615 9.1381 9.1381 9.3506 9.3506 9.8877 9.8877 9.9043 9.9043 9.9914 9.9914 15.7994 15.7994 15.9802 15.9802 16.0534 16.0534 19.0720 19.0720 k = 0.4107 0.5000 0.4107 ( 2450 PWs) bands (ev): -22.8660 -22.8660 -10.4365 -10.4365 -10.4126 -10.4126 -9.4646 -9.4646 -9.4365 -9.4365 -9.2668 -9.2668 -6.8468 -6.8468 -6.8024 -6.8024 -6.5712 -6.5712 -5.7307 -5.7307 -4.6653 -4.6653 -4.6313 -4.6313 1.0634 1.0634 7.4121 7.4121 7.5260 7.5260 7.5671 7.5671 9.0646 9.0646 9.3271 9.3271 9.8608 9.8608 9.8768 9.8768 9.9813 9.9813 15.8381 15.8381 16.0284 16.0284 16.1129 16.1129 19.0287 19.0287 k = 0.4018 0.5000 0.4018 ( 2450 PWs) bands (ev): -22.8663 -22.8663 -10.4437 -10.4437 -10.4150 -10.4150 -9.4724 -9.4724 -9.4395 -9.4395 -9.2659 -9.2659 -6.8649 -6.8649 -6.8121 -6.8121 -6.5371 -6.5371 -5.7185 -5.7185 -4.6586 -4.6586 -4.6186 -4.6186 1.1064 1.1064 7.3950 7.3950 7.5292 7.5292 7.5734 7.5734 8.9844 8.9844 9.3013 9.3013 9.8321 9.8321 9.8484 9.8484 9.9702 9.9702 15.8779 15.8779 16.0813 16.0813 16.1768 16.1768 18.9821 18.9821 k = 0.3929 0.5000 0.3929 ( 2454 PWs) bands (ev): -22.8668 -22.8668 -10.4516 -10.4516 -10.4176 -10.4176 -9.4804 -9.4804 -9.4428 -9.4428 -9.2649 -9.2649 -6.8843 -6.8843 -6.8218 -6.8218 -6.5002 -6.5002 -5.7059 -5.7059 -4.6514 -4.6514 -4.6052 -4.6052 1.1530 1.1530 7.3767 7.3767 7.5329 7.5329 7.5804 7.5804 8.8979 8.8979 9.2733 9.2733 9.8012 9.8012 9.8195 9.8195 9.9579 9.9579 15.9188 15.9188 16.1383 16.1383 16.2447 16.2447 18.9325 18.9325 k = 0.3839 0.5000 0.3839 ( 2448 PWs) bands (ev): -22.8672 -22.8672 -10.4601 -10.4601 -10.4204 -10.4204 -9.4887 -9.4887 -9.4463 -9.4463 -9.2639 -9.2639 -6.9048 -6.9048 -6.8313 -6.8313 -6.4607 -6.4607 -5.6930 -5.6930 -4.6437 -4.6437 -4.5913 -4.5913 1.2033 1.2033 7.3577 7.3577 7.5373 7.5373 7.5879 7.5879 8.8059 8.8059 9.2431 9.2431 9.7682 9.7682 9.7906 9.7906 9.9446 9.9446 15.9604 15.9604 16.1987 16.1987 16.3160 16.3160 18.8800 18.8800 k = 0.3750 0.5000 0.3750 ( 2448 PWs) bands (ev): -22.8677 -22.8677 -10.4692 -10.4692 -10.4234 -10.4234 -9.4971 -9.4971 -9.4500 -9.4500 -9.2628 -9.2628 -6.9260 -6.9260 -6.8408 -6.8408 -6.4189 -6.4189 -5.6801 -5.6801 -4.6357 -4.6357 -4.5770 -4.5770 1.2571 1.2571 7.3381 7.3381 7.5421 7.5421 7.5958 7.5958 8.7087 8.7087 9.2110 9.2110 9.7334 9.7334 9.7617 9.7617 9.9302 9.9302 16.0028 16.0028 16.2620 16.2620 16.3904 16.3904 18.8251 18.8251 k = 0.3661 0.5000 0.3661 ( 2448 PWs) bands (ev): -22.8682 -22.8682 -10.4788 -10.4788 -10.4267 -10.4267 -9.5055 -9.5055 -9.4539 -9.4539 -9.2616 -9.2616 -6.9480 -6.9480 -6.8501 -6.8501 -6.3748 -6.3748 -5.6671 -5.6671 -4.6273 -4.6273 -4.5623 -4.5623 1.3144 1.3144 7.3182 7.3182 7.5474 7.5474 7.6042 7.6042 8.6071 8.6071 9.1769 9.1769 9.6971 9.6971 9.7325 9.7325 9.9147 9.9147 16.0457 16.0457 16.3273 16.3273 16.4672 16.4672 18.7680 18.7680 k = 0.3571 0.5000 0.3571 ( 2456 PWs) bands (ev): -22.8687 -22.8687 -10.4890 -10.4890 -10.4302 -10.4302 -9.5140 -9.5140 -9.4581 -9.4581 -9.2604 -9.2604 -6.9704 -6.9704 -6.8592 -6.8592 -6.3286 -6.3286 -5.6542 -5.6542 -4.6186 -4.6186 -4.5475 -4.5475 1.3750 1.3750 7.2984 7.2984 7.5532 7.5532 7.6128 7.6128 8.5015 8.5015 9.1410 9.1410 9.6598 9.6598 9.7031 9.7031 9.8981 9.8981 16.0888 16.0888 16.3941 16.3941 16.5462 16.5462 18.7091 18.7091 k = 0.3482 0.5000 0.3482 ( 2456 PWs) bands (ev): -22.8693 -22.8693 -10.4997 -10.4997 -10.4339 -10.4339 -9.5224 -9.5224 -9.4624 -9.4624 -9.2591 -9.2591 -6.9931 -6.9931 -6.8680 -6.8680 -6.2804 -6.2804 -5.6415 -5.6415 -4.6097 -4.6097 -4.5326 -4.5326 1.4388 1.4388 7.2788 7.2788 7.5595 7.5595 7.6214 7.6214 8.3926 8.3926 9.1035 9.1035 9.6216 9.6216 9.6734 9.6734 9.8804 9.8804 16.1320 16.1320 16.4617 16.4617 16.6268 16.6268 18.6485 18.6485 k = 0.3393 0.5000 0.3393 ( 2454 PWs) bands (ev): -22.8698 -22.8698 -10.5108 -10.5108 -10.4379 -10.4379 -9.5306 -9.5306 -9.4669 -9.4669 -9.2578 -9.2578 -7.0161 -7.0161 -6.8763 -6.8763 -6.2305 -6.2305 -5.6290 -5.6290 -4.6005 -4.6005 -4.5177 -4.5177 1.5057 1.5057 7.2597 7.2597 7.5662 7.5662 7.6300 7.6300 8.2808 8.2808 9.0645 9.0645 9.5828 9.5828 9.6433 9.6433 9.8616 9.8616 16.1746 16.1746 16.5296 16.5296 16.7087 16.7087 18.5867 18.5867 k = 0.3304 0.5000 0.3304 ( 2452 PWs) bands (ev): -22.8704 -22.8704 -10.5224 -10.5224 -10.4420 -10.4420 -9.5387 -9.5387 -9.4715 -9.4715 -9.2565 -9.2565 -7.0391 -7.0391 -6.8841 -6.8841 -6.1789 -6.1789 -5.6168 -5.6168 -4.5912 -4.5912 -4.5029 -4.5029 1.5756 1.5756 7.2412 7.2412 7.5734 7.5734 7.6382 7.6382 8.1667 8.1667 9.0243 9.0243 9.5436 9.5436 9.6130 9.6130 9.8417 9.8417 16.2164 16.2164 16.5971 16.5971 16.7915 16.7915 18.5239 18.5239 k = 0.3214 0.5000 0.3214 ( 2452 PWs) bands (ev): -22.8711 -22.8711 -10.5343 -10.5343 -10.4464 -10.4464 -9.5466 -9.5466 -9.4763 -9.4763 -9.2552 -9.2552 -7.0621 -7.0621 -6.8914 -6.8914 -6.1259 -6.1259 -5.6050 -5.6050 -4.5818 -4.5818 -4.4884 -4.4884 1.6484 1.6484 7.2237 7.2237 7.5812 7.5812 7.6457 7.6457 8.0508 8.0508 8.9832 8.9832 9.5041 9.5041 9.5823 9.5823 9.8207 9.8207 16.2568 16.2568 16.6636 16.6636 16.8749 16.8749 18.4604 18.4604 k = 0.3125 0.5000 0.3125 ( 2456 PWs) bands (ev): -22.8717 -22.8717 -10.5466 -10.5466 -10.4510 -10.4510 -9.5542 -9.5542 -9.4812 -9.4812 -9.2538 -9.2538 -7.0851 -7.0851 -6.8980 -6.8980 -6.0716 -6.0716 -5.5935 -5.5935 -4.5723 -4.5723 -4.4742 -4.4742 1.7240 1.7240 7.2073 7.2073 7.5895 7.5895 7.6521 7.6521 7.9337 7.9337 8.9414 8.9414 9.4647 9.4647 9.5515 9.5515 9.7985 9.7985 16.2952 16.2952 16.7287 16.7287 16.9587 16.9587 18.3963 18.3963 k = 0.3036 0.5000 0.3036 ( 2444 PWs) bands (ev): -22.8724 -22.8724 -10.5592 -10.5592 -10.4557 -10.4557 -9.5616 -9.5616 -9.4862 -9.4862 -9.2524 -9.2524 -7.1078 -7.1078 -6.9040 -6.9040 -6.0160 -6.0160 -5.5825 -5.5825 -4.5629 -4.5629 -4.4604 -4.4604 1.8022 1.8022 7.1921 7.1921 7.5982 7.5982 7.6564 7.6564 7.8164 7.8164 8.8994 8.8994 9.4253 9.4253 9.5204 9.5204 9.7753 9.7753 16.3309 16.3309 16.7918 16.7918 17.0425 17.0425 18.3321 18.3321 k = 0.2946 0.5000 0.2946 ( 2452 PWs) bands (ev): -22.8730 -22.8730 -10.5720 -10.5720 -10.4607 -10.4607 -9.5686 -9.5686 -9.4912 -9.4912 -9.2511 -9.2511 -7.1303 -7.1303 -6.9092 -6.9092 -5.9594 -5.9594 -5.5719 -5.5719 -4.5535 -4.5535 -4.4470 -4.4470 1.8830 1.8830 7.1784 7.1784 7.6073 7.6073 7.6510 7.6510 7.7066 7.7066 8.8575 8.8575 9.3863 9.3863 9.4893 9.4893 9.7510 9.7510 16.3634 16.3634 16.8524 16.8524 17.1262 17.1262 18.2679 18.2679 k = 0.2857 0.5000 0.2857 ( 2460 PWs) bands (ev): -22.8737 -22.8737 -10.5850 -10.5850 -10.4658 -10.4658 -9.5754 -9.5754 -9.4964 -9.4964 -9.2497 -9.2497 -7.1524 -7.1524 -6.9137 -6.9137 -5.9020 -5.9020 -5.5619 -5.5619 -4.5442 -4.5442 -4.4341 -4.4341 1.9661 1.9661 7.1660 7.1660 7.5670 7.5670 7.6177 7.6177 7.6721 7.6721 8.8163 8.8163 9.3476 9.3476 9.4581 9.4581 9.7256 9.7256 16.3918 16.3918 16.9100 16.9100 17.2094 17.2094 18.2038 18.2038 k = 0.2768 0.5000 0.2768 ( 2456 PWs) bands (ev): -22.8744 -22.8744 -10.5981 -10.5981 -10.4710 -10.4710 -9.5818 -9.5818 -9.5015 -9.5015 -9.2483 -9.2483 -7.1742 -7.1742 -6.9173 -6.9173 -5.8438 -5.8438 -5.5523 -5.5523 -4.5352 -4.5352 -4.4217 -4.4217 2.0516 2.0516 7.1553 7.1553 7.4506 7.4506 7.6268 7.6268 7.6692 7.6692 8.7765 8.7765 9.3094 9.3094 9.4269 9.4269 9.6991 9.6991 16.4157 16.4157 16.9642 16.9642 17.2920 17.2920 18.1403 18.1403 k = 0.2679 0.5000 0.2679 ( 2468 PWs) bands (ev): -22.8751 -22.8751 -10.6114 -10.6114 -10.4765 -10.4765 -9.5879 -9.5879 -9.5067 -9.5067 -9.2470 -9.2470 -7.1955 -7.1955 -6.9201 -6.9201 -5.7851 -5.7851 -5.5433 -5.5433 -4.5264 -4.5264 -4.4099 -4.4099 2.1392 2.1392 7.1458 7.1458 7.3325 7.3325 7.6345 7.6345 7.6673 7.6673 8.7387 8.7387 9.2719 9.2719 9.3958 9.3958 9.6715 9.6715 16.4343 16.4343 17.0146 17.0146 17.3738 17.3738 18.0775 18.0775 k = 0.2589 0.5000 0.2589 ( 2468 PWs) bands (ev): -22.8758 -22.8758 -10.6247 -10.6247 -10.4820 -10.4820 -9.5937 -9.5937 -9.5120 -9.5120 -9.2456 -9.2456 -7.2163 -7.2163 -6.9220 -6.9220 -5.7260 -5.7260 -5.5349 -5.5349 -4.5179 -4.5179 -4.3986 -4.3986 2.2289 2.2289 7.1359 7.1359 7.2166 7.2166 7.6359 7.6359 7.6685 7.6685 8.7036 8.7036 9.2351 9.2351 9.3649 9.3649 9.6430 9.6430 16.4472 16.4472 17.0610 17.0610 17.4546 17.4546 18.0154 18.0154 k = 0.2500 0.5000 0.2500 ( 2458 PWs) bands (ev): -22.8765 -22.8765 -10.6380 -10.6380 -10.4877 -10.4877 -9.5992 -9.5992 -9.5172 -9.5172 -9.2443 -9.2443 -7.2366 -7.2366 -6.9231 -6.9231 -5.6665 -5.6665 -5.5270 -5.5270 -4.5098 -4.5098 -4.3879 -4.3879 2.3206 2.3206 7.0855 7.0855 7.1438 7.1438 7.6267 7.6267 7.6764 7.6764 8.6719 8.6719 9.1992 9.1992 9.3342 9.3342 9.6134 9.6134 16.4541 16.4541 17.1029 17.1029 17.5342 17.5342 17.9545 17.9545 k = 0.2411 0.5000 0.2411 ( 2466 PWs) bands (ev): -22.8772 -22.8772 -10.6513 -10.6513 -10.4934 -10.4934 -9.6044 -9.6044 -9.5223 -9.5223 -9.2430 -9.2430 -7.2563 -7.2563 -6.9233 -6.9233 -5.6070 -5.6070 -5.5197 -5.5197 -4.5021 -4.5021 -4.3777 -4.3777 2.4141 2.4141 6.9736 6.9736 7.1355 7.1355 7.6086 7.6086 7.6882 7.6882 8.6443 8.6443 9.1642 9.1642 9.3038 9.3038 9.5829 9.5829 16.4547 16.4547 17.1403 17.1403 17.6125 17.6125 17.8948 17.8948 k = 0.2321 0.5000 0.2321 ( 2466 PWs) bands (ev): -22.8780 -22.8780 -10.6644 -10.6644 -10.4993 -10.4993 -9.6092 -9.6092 -9.5275 -9.5275 -9.2418 -9.2418 -7.2754 -7.2754 -6.9226 -6.9226 -5.5476 -5.5476 -5.5130 -5.5130 -4.4950 -4.4950 -4.3680 -4.3680 2.5094 2.5094 6.8588 6.8588 7.1332 7.1332 7.5829 7.5829 7.7021 7.7021 8.6214 8.6214 9.1302 9.1302 9.2739 9.2739 9.5514 9.5514 16.4492 16.4492 17.1730 17.1730 17.6891 17.6891 17.8366 17.8366 k = 0.2232 0.5000 0.2232 ( 2470 PWs) bands (ev): -22.8787 -22.8787 -10.6775 -10.6775 -10.5052 -10.5052 -9.6137 -9.6137 -9.5326 -9.5326 -9.2406 -9.2406 -7.2939 -7.2939 -6.9211 -6.9211 -5.5074 -5.5074 -5.4878 -5.4878 -4.4884 -4.4884 -4.3588 -4.3588 2.6062 2.6062 6.7450 6.7450 7.1335 7.1335 7.5502 7.5502 7.7172 7.7172 8.6035 8.6035 9.0974 9.0974 9.2443 9.2443 9.5190 9.5190 16.4377 16.4377 17.2010 17.2010 17.7603 17.7603 17.7838 17.7838 k = 0.2143 0.5000 0.2143 ( 2482 PWs) bands (ev): -22.8794 -22.8794 -10.6903 -10.6903 -10.5111 -10.5111 -9.6180 -9.6180 -9.5376 -9.5376 -9.2394 -9.2394 -7.3117 -7.3117 -6.9188 -6.9188 -5.5017 -5.5017 -5.4291 -5.4291 -4.4825 -4.4825 -4.3500 -4.3500 2.7046 2.7046 6.6329 6.6329 7.1356 7.1356 7.5103 7.5103 7.7334 7.7334 8.5907 8.5907 9.0658 9.0658 9.2154 9.2154 9.4858 9.4858 16.4207 16.4207 17.2243 17.2243 17.7228 17.7228 17.8395 17.8395 k = 0.2054 0.5000 0.2054 ( 2482 PWs) bands (ev): -22.8801 -22.8801 -10.7029 -10.7029 -10.5170 -10.5170 -9.6220 -9.6220 -9.5425 -9.5425 -9.2382 -9.2382 -7.3288 -7.3288 -6.9157 -6.9157 -5.4969 -5.4969 -5.3707 -5.3707 -4.4772 -4.4772 -4.3416 -4.3416 2.8044 2.8044 6.5229 6.5229 7.1396 7.1396 7.4636 7.4636 7.7506 7.7506 8.5831 8.5831 9.0355 9.0355 9.1870 9.1870 9.4517 9.4517 16.3988 16.3988 17.2430 17.2430 17.6696 17.6696 17.9110 17.9110 k = 0.1964 0.5000 0.1964 ( 2478 PWs) bands (ev): -22.8808 -22.8808 -10.7153 -10.7153 -10.5230 -10.5230 -9.6257 -9.6257 -9.5473 -9.5473 -9.2371 -9.2371 -7.3452 -7.3452 -6.9118 -6.9118 -5.4927 -5.4927 -5.3129 -5.3129 -4.4727 -4.4727 -4.3336 -4.3336 2.9055 2.9055 6.4153 6.4153 7.1451 7.1451 7.4104 7.4104 7.7687 7.7687 8.5802 8.5802 9.0065 9.0065 9.1593 9.1593 9.4169 9.4169 16.3727 16.3727 17.2573 17.2573 17.6179 17.6179 17.9807 17.9807 k = 0.1875 0.5000 0.1875 ( 2478 PWs) bands (ev): -22.8814 -22.8814 -10.7274 -10.7274 -10.5289 -10.5289 -9.6291 -9.6291 -9.5519 -9.5519 -9.2361 -9.2361 -7.3610 -7.3610 -6.9072 -6.9072 -5.4892 -5.4892 -5.2560 -5.2560 -4.4688 -4.4688 -4.3258 -4.3258 3.0078 3.0078 6.3103 6.3103 7.1520 7.1520 7.3512 7.3512 7.7877 7.7877 8.5816 8.5816 8.9789 8.9789 9.1324 9.1324 9.3815 9.3815 16.3430 16.3430 17.2673 17.2673 17.5680 17.5680 18.0485 18.0485 k = 0.1786 0.5000 0.1786 ( 2478 PWs) bands (ev): -22.8821 -22.8821 -10.7391 -10.7391 -10.5348 -10.5348 -9.6323 -9.6323 -9.5565 -9.5565 -9.2351 -9.2351 -7.3759 -7.3759 -6.9019 -6.9019 -5.4862 -5.4862 -5.2002 -5.2002 -4.4657 -4.4657 -4.3184 -4.3184 3.1113 3.1113 6.2082 6.2082 7.1595 7.1595 7.2870 7.2870 7.8075 7.8075 8.5869 8.5869 8.9527 8.9527 9.1062 9.1062 9.3454 9.3454 16.3105 16.3105 17.2732 17.2732 17.5202 17.5202 18.1141 18.1141 k = 0.1696 0.5000 0.1696 ( 2486 PWs) bands (ev): -22.8827 -22.8827 -10.7504 -10.7504 -10.5405 -10.5405 -9.6353 -9.6353 -9.5609 -9.5609 -9.2341 -9.2341 -7.3902 -7.3902 -6.8961 -6.8961 -5.4839 -5.4839 -5.1455 -5.1455 -4.4633 -4.4633 -4.3113 -4.3113 3.2157 3.2157 6.1092 6.1092 7.1644 7.1644 7.2216 7.2216 7.8282 7.8282 8.5953 8.5953 8.9281 8.9281 9.0810 9.0810 9.3087 9.3087 16.2758 16.2758 17.2752 17.2752 17.4744 17.4744 18.1773 18.1773 k = 0.1607 0.5000 0.1607 ( 2480 PWs) bands (ev): -22.8834 -22.8834 -10.7614 -10.7614 -10.5462 -10.5462 -9.6380 -9.6380 -9.5651 -9.5651 -9.2332 -9.2332 -7.4037 -7.4037 -6.8897 -6.8897 -5.4821 -5.4821 -5.0922 -5.0922 -4.4616 -4.4616 -4.3043 -4.3043 3.3211 3.3211 6.0136 6.0136 7.1302 7.1302 7.1917 7.1917 7.8497 7.8497 8.6065 8.6065 8.9050 8.9050 9.0567 9.0567 9.2716 9.2716 16.2397 16.2397 17.2735 17.2735 17.4309 17.4309 18.2382 18.2382 k = 0.1518 0.5000 0.1518 ( 2472 PWs) bands (ev): -22.8840 -22.8840 -10.7719 -10.7719 -10.5518 -10.5518 -9.6405 -9.6405 -9.5691 -9.5691 -9.2323 -9.2323 -7.4165 -7.4165 -6.8829 -6.8829 -5.4809 -5.4809 -5.0404 -5.0404 -4.4605 -4.4605 -4.2976 -4.2976 3.4272 3.4272 5.9216 5.9216 7.0556 7.0556 7.1990 7.1990 7.8721 7.8721 8.6198 8.6198 8.8834 8.8834 9.0333 9.0333 9.2341 9.2341 16.2027 16.2027 17.2683 17.2683 17.3895 17.3895 18.2950 18.2950 k = 0.1429 0.5000 0.1429 ( 2472 PWs) bands (ev): -22.8845 -22.8845 -10.7820 -10.7820 -10.5572 -10.5572 -9.6428 -9.6428 -9.5730 -9.5730 -9.2315 -9.2315 -7.4285 -7.4285 -6.8756 -6.8756 -5.4803 -5.4803 -4.9904 -4.9904 -4.4600 -4.4600 -4.2912 -4.2912 3.5341 3.5341 5.8334 5.8334 6.9738 6.9738 7.2105 7.2105 7.8951 7.8951 8.6347 8.6347 8.8634 8.8634 9.0111 9.0111 9.1964 9.1964 16.1654 16.1654 17.2598 17.2598 17.3505 17.3505 18.2398 18.2398 k = 0.1339 0.5000 0.1339 ( 2480 PWs) bands (ev): -22.8851 -22.8851 -10.7915 -10.7915 -10.5624 -10.5624 -9.6450 -9.6450 -9.5767 -9.5767 -9.2308 -9.2308 -7.4397 -7.4397 -6.8681 -6.8681 -5.4801 -5.4801 -4.9423 -4.9423 -4.4600 -4.4600 -4.2850 -4.2850 3.6416 3.6416 5.7492 5.7492 6.8881 6.8881 7.2231 7.2231 7.9189 7.9189 8.6507 8.6507 8.8450 8.8450 8.9899 8.9899 9.1585 9.1585 16.1282 16.1282 17.2480 17.2480 17.3138 17.3138 18.1737 18.1737 k = 0.1250 0.5000 0.1250 ( 2472 PWs) bands (ev): -22.8856 -22.8856 -10.8006 -10.8006 -10.5674 -10.5674 -9.6469 -9.6469 -9.5802 -9.5802 -9.2301 -9.2301 -7.4503 -7.4503 -6.8604 -6.8604 -5.4803 -5.4803 -4.8962 -4.8962 -4.4605 -4.4605 -4.2791 -4.2791 3.7495 3.7495 5.6693 5.6693 6.7993 6.7993 7.2363 7.2363 7.9433 7.9433 8.6676 8.6676 8.8282 8.8282 8.9699 8.9699 9.1205 9.1205 16.0917 16.0917 17.2333 17.2333 17.2795 17.2795 18.1100 18.1100 k = 0.1161 0.5000 0.1161 ( 2472 PWs) bands (ev): -22.8861 -22.8861 -10.8091 -10.8091 -10.5721 -10.5721 -9.6487 -9.6487 -9.5835 -9.5835 -9.2294 -9.2294 -7.4600 -7.4600 -6.8526 -6.8526 -5.4810 -5.4810 -4.8524 -4.8524 -4.4614 -4.4614 -4.2735 -4.2735 3.8579 3.8579 5.5939 5.5939 6.7079 6.7079 7.2497 7.2497 7.9682 7.9682 8.6848 8.6848 8.8129 8.8129 8.9511 8.9511 9.0827 9.0827 16.0561 16.0561 17.2158 17.2158 17.2478 17.2478 18.0497 18.0497 k = 0.1071 0.5000 0.1071 ( 2476 PWs) bands (ev): -22.8866 -22.8866 -10.8171 -10.8171 -10.5767 -10.5767 -9.6503 -9.6503 -9.5865 -9.5865 -9.2288 -9.2288 -7.4691 -7.4691 -6.8448 -6.8448 -5.4820 -5.4820 -4.8110 -4.8110 -4.4625 -4.4625 -4.2682 -4.2682 3.9665 3.9665 5.5232 5.5232 6.6142 6.6142 7.2630 7.2630 7.9937 7.9937 8.7020 8.7020 8.7991 8.7991 8.9335 8.9335 9.0451 9.0451 16.0219 16.0219 17.1958 17.1958 17.2185 17.2185 17.9934 17.9934 k = 0.0982 0.5000 0.0982 ( 2480 PWs) bands (ev): -22.8870 -22.8870 -10.8245 -10.8245 -10.5809 -10.5809 -9.6518 -9.6518 -9.5893 -9.5893 -9.2282 -9.2282 -7.4774 -7.4774 -6.8371 -6.8371 -5.4833 -5.4833 -4.7722 -4.7722 -4.4639 -4.4639 -4.2632 -4.2632 4.0752 4.0752 5.4574 5.4574 6.5185 6.5185 7.2761 7.2761 8.0194 8.0194 8.7189 8.7189 8.7867 8.7867 8.9173 8.9173 9.0081 9.0081 15.9893 15.9893 17.1741 17.1741 17.1913 17.1913 17.9418 17.9418 k = 0.0893 0.5000 0.0893 ( 2476 PWs) bands (ev): -22.8875 -22.8875 -10.8313 -10.8313 -10.5849 -10.5849 -9.6531 -9.6531 -9.5920 -9.5920 -9.2277 -9.2277 -7.4849 -7.4849 -6.8296 -6.8296 -5.4848 -5.4848 -4.7362 -4.7362 -4.4655 -4.4655 -4.2585 -4.2585 4.1838 4.1838 5.3968 5.3968 6.4213 6.4213 7.2886 7.2886 8.0454 8.0454 8.7352 8.7352 8.7758 8.7758 8.9024 8.9024 8.9717 8.9717 15.9587 15.9587 17.1517 17.1517 17.1657 17.1657 17.8952 17.8952 k = 0.0804 0.5000 0.0804 ( 2476 PWs) bands (ev): -22.8878 -22.8878 -10.8375 -10.8375 -10.5885 -10.5885 -9.6543 -9.6543 -9.5943 -9.5943 -9.2273 -9.2273 -7.4918 -7.4918 -6.8224 -6.8224 -5.4865 -5.4865 -4.7031 -4.7031 -4.4671 -4.4671 -4.2543 -4.2543 4.2921 4.2921 5.3415 5.3415 6.3227 6.3227 7.3005 7.3005 8.0713 8.0713 8.7503 8.7503 8.7663 8.7663 8.8888 8.8888 8.9363 8.9363 15.9303 15.9303 17.1294 17.1294 17.1416 17.1416 17.8538 17.8538 k = 0.0714 0.5000 0.0714 ( 2478 PWs) bands (ev): -22.8882 -22.8882 -10.8431 -10.8431 -10.5918 -10.5918 -9.6553 -9.6553 -9.5965 -9.5965 -9.2269 -9.2269 -7.4979 -7.4979 -6.8157 -6.8157 -5.4883 -5.4883 -4.6730 -4.6730 -4.4687 -4.4687 -4.2504 -4.2504 4.3998 4.3998 5.2919 5.2919 6.2232 6.2232 7.3116 7.3116 8.0970 8.0970 8.7563 8.7563 8.7662 8.7662 8.8768 8.8768 8.9022 8.9022 15.9043 15.9043 17.1070 17.1070 17.1196 17.1196 17.8177 17.8177 k = 0.0625 0.5000 0.0625 ( 2470 PWs) bands (ev): -22.8885 -22.8885 -10.8480 -10.8480 -10.5948 -10.5948 -9.6562 -9.6562 -9.5984 -9.5984 -9.2265 -9.2265 -7.5032 -7.5032 -6.8094 -6.8094 -5.4900 -5.4900 -4.6461 -4.6461 -4.4702 -4.4702 -4.2469 -4.2469 4.5064 4.5064 5.2481 5.2481 6.1232 6.1232 7.3217 7.3217 8.1220 8.1220 8.7493 8.7493 8.7785 8.7785 8.8663 8.8663 8.8700 8.8700 15.8809 15.8809 17.0846 17.0846 17.1005 17.1005 17.7867 17.7867 k = 0.0536 0.5000 0.0536 ( 2470 PWs) bands (ev): -22.8887 -22.8887 -10.8524 -10.8524 -10.5974 -10.5974 -9.6569 -9.6569 -9.6000 -9.6000 -9.2262 -9.2262 -7.5079 -7.5079 -6.8038 -6.8038 -5.4917 -5.4917 -4.6226 -4.6226 -4.4716 -4.4716 -4.2439 -4.2439 4.6112 4.6112 5.2107 5.2107 6.0231 6.0231 7.3307 7.3307 8.1460 8.1460 8.7425 8.7425 8.7898 8.7898 8.8401 8.8401 8.8575 8.8575 15.8602 15.8602 17.0629 17.0629 17.0844 17.0844 17.7605 17.7605 k = 0.0446 0.5000 0.0446 ( 2462 PWs) bands (ev): -22.8889 -22.8889 -10.8560 -10.8560 -10.5996 -10.5996 -9.6576 -9.6576 -9.6014 -9.6014 -9.2259 -9.2259 -7.5118 -7.5118 -6.7989 -6.7989 -5.4933 -5.4933 -4.6025 -4.6025 -4.4729 -4.4729 -4.2413 -4.2413 4.7130 4.7130 5.1802 5.1802 5.9238 5.9238 7.3386 7.3386 8.1685 8.1685 8.7360 8.7360 8.7991 8.7991 8.8135 8.8135 8.8505 8.8505 15.8425 15.8425 17.0430 17.0430 17.0710 17.0710 17.7390 17.7390 k = 0.0357 0.5000 0.0357 ( 2458 PWs) bands (ev): -22.8891 -22.8891 -10.8590 -10.8590 -10.6014 -10.6014 -9.6581 -9.6581 -9.6026 -9.6026 -9.2257 -9.2257 -7.5150 -7.5150 -6.7947 -6.7947 -5.4947 -5.4947 -4.5859 -4.5859 -4.4740 -4.4740 -4.2391 -4.2391 4.8096 4.8096 5.1578 5.1578 5.8265 5.8265 7.3451 7.3451 8.1886 8.1886 8.7296 8.7296 8.7913 8.7913 8.8061 8.8061 8.8455 8.8455 15.8279 15.8279 17.0256 17.0256 17.0601 17.0601 17.7219 17.7219 k = 0.0268 0.5000 0.0268 ( 2458 PWs) bands (ev): -22.8893 -22.8893 -10.8614 -10.8614 -10.6029 -10.6029 -9.6585 -9.6585 -9.6034 -9.6034 -9.2256 -9.2256 -7.5175 -7.5175 -6.7914 -6.7914 -5.4958 -5.4958 -4.5730 -4.5730 -4.4749 -4.4749 -4.2374 -4.2374 4.8960 4.8960 5.1461 5.1461 5.7336 5.7336 7.3502 7.3502 8.2057 8.2057 8.7227 8.7227 8.7744 8.7744 8.8106 8.8106 8.8427 8.8427 15.8163 15.8163 17.0113 17.0113 17.0516 17.0516 17.7088 17.7088 k = 0.0179 0.5000 0.0179 ( 2458 PWs) bands (ev): -22.8894 -22.8894 -10.8631 -10.8631 -10.6039 -10.6039 -9.6588 -9.6588 -9.6041 -9.6041 -9.2254 -9.2254 -7.5193 -7.5193 -6.7891 -6.7891 -5.4966 -5.4966 -4.5637 -4.5637 -4.4755 -4.4755 -4.2362 -4.2362 4.9628 4.9628 5.1500 5.1500 5.6499 5.6499 7.3539 7.3539 8.2188 8.2188 8.7159 8.7159 8.7634 8.7634 8.8129 8.8129 8.8418 8.8418 15.8081 15.8081 17.0008 17.0008 17.0456 17.0456 17.6996 17.6996 k = 0.0089 0.5000 0.0089 ( 2466 PWs) bands (ev): -22.8894 -22.8894 -10.8641 -10.8641 -10.6045 -10.6045 -9.6590 -9.6590 -9.6045 -9.6045 -9.2254 -9.2254 -7.5203 -7.5203 -6.7876 -6.7876 -5.4971 -5.4971 -4.5581 -4.5581 -4.4758 -4.4758 -4.2355 -4.2355 4.9999 4.9999 5.1691 5.1691 5.5859 5.5859 7.3561 7.3561 8.2272 8.2272 8.7107 8.7107 8.7575 8.7575 8.8137 8.8137 8.8418 8.8418 15.8031 15.8031 16.9944 16.9944 17.0420 17.0420 17.6942 17.6942 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -22.8895 -22.8895 -10.8644 -10.8644 -10.6047 -10.6047 -9.6590 -9.6590 -9.6046 -9.6046 -9.2253 -9.2253 -7.5207 -7.5207 -6.7871 -6.7871 -5.4973 -5.4973 -4.5563 -4.5563 -4.4760 -4.4760 -4.2353 -4.2353 5.0102 5.0102 5.1817 5.1817 5.5603 5.5603 7.3569 7.3569 8.2300 8.2300 8.7087 8.7087 8.7557 8.7557 8.8138 8.8138 8.8419 8.8419 15.8014 15.8014 16.9922 16.9922 17.0407 17.0407 17.6924 17.6924 k = 0.5000 0.5000-0.0000 ( 2464 PWs) bands (ev): -22.8763 -22.8763 -10.7443 -10.7443 -10.3953 -10.3953 -9.6429 -9.6429 -9.4124 -9.4124 -9.2396 -9.2396 -7.1033 -7.1033 -7.0290 -7.0290 -6.0662 -6.0662 -5.4097 -5.4097 -4.4039 -4.4039 -4.3376 -4.3376 3.2236 3.2236 5.5950 5.5950 6.6867 6.6867 8.2915 8.2915 8.2999 8.2999 8.3095 8.3095 8.3119 8.3119 9.4357 9.4357 9.9571 9.9571 17.2233 17.2233 17.8457 17.8457 18.7160 18.7160 18.8625 18.8625 k = 0.5000 0.5000 0.0125 ( 2472 PWs) bands (ev): -22.8763 -22.8763 -10.7437 -10.7437 -10.3953 -10.3953 -9.6427 -9.6427 -9.4125 -9.4125 -9.2397 -9.2397 -7.1029 -7.1029 -7.0286 -7.0286 -6.0670 -6.0670 -5.4102 -5.4102 -4.4043 -4.4043 -4.3381 -4.3381 3.2146 3.2146 5.6059 5.6059 6.6879 6.6879 8.2577 8.2577 8.2604 8.2604 8.3468 8.3468 8.3502 8.3502 9.4357 9.4357 9.9572 9.9572 17.2209 17.2209 17.8472 17.8472 18.7141 18.7141 18.7873 18.7873 k = 0.5000 0.5000 0.0250 ( 2480 PWs) bands (ev): -22.8762 -22.8762 -10.7421 -10.7421 -10.3953 -10.3953 -9.6422 -9.6422 -9.4125 -9.4125 -9.2398 -9.2398 -7.1015 -7.1015 -7.0275 -7.0275 -6.0695 -6.0695 -5.4117 -5.4117 -4.4057 -4.4057 -4.3396 -4.3396 3.1882 3.1882 5.6381 5.6381 6.6916 6.6916 8.2169 8.2169 8.2177 8.2177 8.3915 8.3915 8.3965 8.3965 9.4358 9.4358 9.9575 9.9575 17.2136 17.2136 17.8516 17.8516 18.6643 18.6643 18.7321 18.7321 k = 0.5000 0.5000 0.0375 ( 2480 PWs) bands (ev): -22.8761 -22.8761 -10.7393 -10.7393 -10.3954 -10.3954 -9.6415 -9.6415 -9.4126 -9.4126 -9.2401 -9.2401 -7.0993 -7.0993 -7.0257 -7.0257 -6.0738 -6.0738 -5.4141 -5.4141 -4.4080 -4.4080 -4.3422 -4.3422 3.1457 3.1457 5.6900 5.6900 6.6978 6.6978 8.1763 8.1763 8.1770 8.1770 8.4377 8.4377 8.4441 8.4441 9.4359 9.4359 9.9581 9.9581 17.2015 17.2015 17.8589 17.8589 18.5589 18.5589 18.6617 18.6617 k = 0.5000 0.5000 0.0500 ( 2480 PWs) bands (ev): -22.8760 -22.8760 -10.7355 -10.7355 -10.3954 -10.3954 -9.6404 -9.6404 -9.4127 -9.4127 -9.2405 -9.2405 -7.0961 -7.0961 -7.0232 -7.0232 -6.0796 -6.0796 -5.4176 -5.4176 -4.4111 -4.4111 -4.3457 -4.3457 3.0893 3.0893 5.7597 5.7597 6.7063 6.7063 8.1361 8.1361 8.1383 8.1383 8.4852 8.4852 8.4928 8.4928 9.4361 9.4361 9.9589 9.9589 17.1848 17.1848 17.8691 17.8691 18.4492 18.4492 18.5587 18.5587 k = 0.5000 0.5000 0.0625 ( 2472 PWs) bands (ev): -22.8758 -22.8758 -10.7307 -10.7307 -10.3955 -10.3955 -9.6389 -9.6389 -9.4128 -9.4128 -9.2409 -9.2409 -7.0921 -7.0921 -7.0201 -7.0201 -6.0872 -6.0872 -5.4219 -5.4219 -4.4151 -4.4151 -4.3502 -4.3502 3.0214 3.0214 5.8446 5.8446 6.7172 6.7172 8.0972 8.0972 8.1010 8.1010 8.5339 8.5339 8.5425 8.5425 9.4363 9.4363 9.9599 9.9599 17.1635 17.1635 17.8821 17.8821 18.3385 18.3385 18.4515 18.4515 k = 0.5000 0.5000 0.0750 ( 2472 PWs) bands (ev): -22.8756 -22.8756 -10.7248 -10.7248 -10.3956 -10.3956 -9.6372 -9.6372 -9.4129 -9.4129 -9.2414 -9.2414 -7.0873 -7.0873 -7.0162 -7.0162 -6.0963 -6.0963 -5.4272 -5.4272 -4.4199 -4.4199 -4.3557 -4.3557 2.9443 2.9443 5.9423 5.9423 6.7305 6.7305 8.0597 8.0597 8.0650 8.0650 8.5836 8.5836 8.5933 8.5933 9.4366 9.4366 9.9611 9.9611 17.1379 17.1379 17.8979 17.8979 18.2274 18.2274 18.3423 18.3423 k = 0.5000 0.5000 0.0875 ( 2472 PWs) bands (ev): -22.8754 -22.8754 -10.7179 -10.7179 -10.3957 -10.3957 -9.6351 -9.6351 -9.4131 -9.4131 -9.2421 -9.2421 -7.0815 -7.0815 -7.0117 -7.0117 -6.1071 -6.1071 -5.4335 -5.4335 -4.4256 -4.4256 -4.3621 -4.3621 2.8601 2.8601 6.0507 6.0507 6.7459 6.7459 8.0235 8.0235 8.0303 8.0303 8.6344 8.6344 8.6450 8.6450 9.4370 9.4370 9.9626 9.9626 17.1081 17.1081 17.9163 17.9163 18.1161 18.1161 18.2322 18.2322 k = 0.5000 0.5000 0.1000 ( 2472 PWs) bands (ev): -22.8751 -22.8751 -10.7101 -10.7101 -10.3959 -10.3959 -9.6326 -9.6326 -9.4133 -9.4133 -9.2428 -9.2428 -7.0750 -7.0750 -7.0065 -7.0065 -6.1194 -6.1194 -5.4406 -5.4406 -4.4320 -4.4320 -4.3694 -4.3694 2.7708 2.7708 6.1677 6.1677 6.7635 6.7635 7.9886 7.9886 7.9970 7.9970 8.6861 8.6861 8.6976 8.6976 9.4373 9.4373 9.9642 9.9642 17.0745 17.0745 17.9367 17.9367 18.0049 18.0049 18.1226 18.1226 k = 0.5000 0.5000 0.1125 ( 2472 PWs) bands (ev): -22.8748 -22.8748 -10.7014 -10.7014 -10.3960 -10.3960 -9.6297 -9.6297 -9.4135 -9.4135 -9.2436 -9.2436 -7.0676 -7.0676 -7.0007 -7.0007 -6.1333 -6.1333 -5.4486 -5.4486 -4.4392 -4.4392 -4.3776 -4.3776 2.6779 2.6779 6.2916 6.2916 6.7831 6.7831 7.9551 7.9551 7.9651 7.9651 8.7386 8.7386 8.7509 8.7509 9.4377 9.4377 9.9660 9.9660 17.0372 17.0372 17.8941 17.8941 17.9531 17.9531 18.0198 18.0198 k = 0.5000 0.5000 0.1250 ( 2468 PWs) bands (ev): -22.8745 -22.8745 -10.6919 -10.6919 -10.3962 -10.3962 -9.6265 -9.6265 -9.4138 -9.4138 -9.2445 -9.2445 -7.0594 -7.0594 -6.9943 -6.9943 -6.1486 -6.1486 -5.4574 -5.4574 -4.4470 -4.4470 -4.3865 -4.3865 2.5827 2.5827 6.4211 6.4211 6.8047 6.8047 7.9229 7.9229 7.9345 7.9345 8.7919 8.7919 8.8050 8.8050 9.4382 9.4382 9.9680 9.9680 16.9966 16.9966 17.7837 17.7837 17.8908 17.8908 17.9988 17.9988 k = 0.5000 0.5000 0.1375 ( 2476 PWs) bands (ev): -22.8741 -22.8741 -10.6816 -10.6816 -10.3963 -10.3963 -9.6229 -9.6229 -9.4140 -9.4140 -9.2454 -9.2454 -7.0505 -7.0505 -6.9874 -6.9874 -6.1654 -6.1654 -5.4670 -5.4670 -4.4555 -4.4555 -4.3963 -4.3963 2.4863 2.4863 6.5549 6.5549 6.8281 6.8281 7.8921 7.8921 7.9053 7.9053 8.8460 8.8460 8.8597 8.8597 9.4387 9.4387 9.9702 9.9702 16.9528 16.9528 17.6741 17.6741 17.7842 17.7842 18.0253 18.0253 k = 0.5000 0.5000 0.1500 ( 2472 PWs) bands (ev): -22.8738 -22.8738 -10.6706 -10.6706 -10.3965 -10.3965 -9.6188 -9.6188 -9.4143 -9.4143 -9.2464 -9.2464 -7.0409 -7.0409 -6.9799 -6.9799 -6.1835 -6.1835 -5.4773 -5.4773 -4.4646 -4.4646 -4.4068 -4.4068 2.3896 2.3896 6.6920 6.6920 6.8531 6.8531 7.8626 7.8626 7.8774 7.8774 8.9006 8.9006 8.9149 8.9149 9.4392 9.4392 9.9725 9.9725 16.9062 16.9062 17.5653 17.5653 17.6759 17.6759 18.0572 18.0572 k = 0.5000 0.5000 0.1625 ( 2456 PWs) bands (ev): -22.8734 -22.8734 -10.6589 -10.6589 -10.3967 -10.3967 -9.6143 -9.6143 -9.4146 -9.4146 -9.2475 -9.2475 -7.0305 -7.0305 -6.9719 -6.9719 -6.2030 -6.2030 -5.4884 -5.4884 -4.4742 -4.4742 -4.4180 -4.4180 2.2934 2.2934 6.8314 6.8314 6.8796 6.8796 7.8344 7.8344 7.8509 7.8509 8.9557 8.9557 8.9706 8.9706 9.4398 9.4398 9.9750 9.9750 16.8571 16.8571 17.4577 17.4577 17.5680 17.5680 18.0922 18.0922 k = 0.5000 0.5000 0.1750 ( 2456 PWs) bands (ev): -22.8729 -22.8729 -10.6467 -10.6467 -10.3969 -10.3969 -9.6094 -9.6094 -9.4149 -9.4149 -9.2486 -9.2486 -7.0195 -7.0195 -6.9634 -6.9634 -6.2236 -6.2236 -5.5002 -5.5002 -4.4843 -4.4843 -4.4297 -4.4297 2.1982 2.1982 6.9075 6.9075 6.9724 6.9724 7.8075 7.8075 7.8257 7.8257 9.0112 9.0112 9.0265 9.0265 9.4404 9.4404 9.9776 9.9776 16.8058 16.8058 17.3514 17.3514 17.4612 17.4612 18.1300 18.1300 k = 0.5000 0.5000 0.1875 ( 2464 PWs) bands (ev): -22.8725 -22.8725 -10.6340 -10.6340 -10.3971 -10.3971 -9.6040 -9.6040 -9.4152 -9.4152 -9.2498 -9.2498 -7.0078 -7.0078 -6.9546 -6.9546 -6.2455 -6.2455 -5.5126 -5.5126 -4.4948 -4.4948 -4.4421 -4.4421 2.1046 2.1046 6.9367 6.9367 7.1142 7.1142 7.7820 7.7820 7.8019 7.8019 9.0669 9.0669 9.0827 9.0827 9.4410 9.4410 9.9803 9.9803 16.7524 16.7524 17.2465 17.2465 17.3558 17.3558 18.1703 18.1703 k = 0.5000 0.5000 0.2000 ( 2480 PWs) bands (ev): -22.8721 -22.8721 -10.6209 -10.6209 -10.3974 -10.3974 -9.5981 -9.5981 -9.4156 -9.4156 -9.2510 -9.2510 -6.9956 -6.9956 -6.9454 -6.9454 -6.2683 -6.2683 -5.5255 -5.5255 -4.5057 -4.5057 -4.4549 -4.4549 2.0129 2.0129 6.9668 6.9668 7.2562 7.2562 7.7577 7.7577 7.7794 7.7794 9.1228 9.1228 9.1389 9.1389 9.4416 9.4416 9.9830 9.9830 16.6974 16.6974 17.1434 17.1434 17.2519 17.2519 18.2131 18.2131 k = 0.5000 0.5000 0.2125 ( 2472 PWs) bands (ev): -22.8716 -22.8716 -10.6075 -10.6075 -10.3976 -10.3976 -9.5918 -9.5918 -9.4159 -9.4159 -9.2522 -9.2522 -6.9829 -6.9829 -6.9358 -6.9358 -6.2921 -6.2921 -5.5390 -5.5390 -4.5169 -4.5169 -4.4682 -4.4682 1.9235 1.9235 6.9978 6.9978 7.3976 7.3976 7.7346 7.7346 7.7584 7.7584 9.1787 9.1787 9.1951 9.1951 9.4423 9.4423 9.9859 9.9859 16.6409 16.6409 17.0422 17.0422 17.1498 17.1498 18.2582 18.2582 k = 0.5000 0.5000 0.2250 ( 2472 PWs) bands (ev): -22.8711 -22.8711 -10.5939 -10.5939 -10.3978 -10.3978 -9.5850 -9.5850 -9.4163 -9.4163 -9.2534 -9.2534 -6.9697 -6.9697 -6.9260 -6.9260 -6.3168 -6.3168 -5.5529 -5.5529 -4.5282 -4.5282 -4.4817 -4.4817 1.8368 1.8368 7.0295 7.0295 7.5373 7.5373 7.7129 7.7129 7.7394 7.7394 9.2345 9.2345 9.2510 9.2510 9.4430 9.4430 9.9888 9.9888 16.5832 16.5832 16.9433 16.9433 17.0497 17.0497 18.3054 18.3054 k = 0.5000 0.5000 0.2375 ( 2468 PWs) bands (ev): -22.8707 -22.8707 -10.5801 -10.5801 -10.3981 -10.3981 -9.5777 -9.5777 -9.4166 -9.4166 -9.2546 -9.2546 -6.9560 -6.9560 -6.9160 -6.9160 -6.3422 -6.3422 -5.5672 -5.5672 -4.5397 -4.5397 -4.4956 -4.4956 1.7529 1.7529 7.0616 7.0616 7.6677 7.6677 7.6923 7.6923 7.7295 7.7295 9.2899 9.2899 9.3065 9.3065 9.4437 9.4437 9.9918 9.9918 16.5245 16.5245 16.8468 16.8468 16.9519 16.9519 18.3546 18.3546 k = 0.5000 0.5000 0.2500 ( 2468 PWs) bands (ev): -22.8702 -22.8702 -10.5664 -10.5664 -10.3983 -10.3983 -9.5699 -9.5699 -9.4170 -9.4170 -9.2559 -9.2559 -6.9420 -6.9420 -6.9058 -6.9058 -6.3681 -6.3681 -5.5819 -5.5819 -4.5513 -4.5513 -4.5096 -4.5096 1.6721 1.6721 7.0940 7.0940 7.6729 7.6729 7.6943 7.6943 7.8227 7.8227 9.3449 9.3449 9.3615 9.3615 9.4444 9.4444 9.9948 9.9948 16.4650 16.4650 16.7531 16.7531 16.8564 16.8564 18.4056 18.4056 k = 0.5000 0.5000 0.2625 ( 2468 PWs) bands (ev): -22.8697 -22.8697 -10.5527 -10.5527 -10.3985 -10.3985 -9.5617 -9.5617 -9.4173 -9.4173 -9.2571 -9.2571 -6.9277 -6.9277 -6.8955 -6.8955 -6.3945 -6.3945 -5.5968 -5.5968 -4.5629 -4.5629 -4.5238 -4.5238 1.5945 1.5945 7.1265 7.1265 7.6548 7.6548 7.6801 7.6801 7.9554 7.9554 9.3992 9.3992 9.4153 9.4153 9.4456 9.4456 9.9978 9.9978 16.4050 16.4050 16.6624 16.6624 16.7635 16.7635 18.4583 18.4583 k = 0.5000 0.5000 0.2750 ( 2468 PWs) bands (ev): -22.8692 -22.8692 -10.5392 -10.5392 -10.3988 -10.3988 -9.5531 -9.5531 -9.4177 -9.4177 -9.2584 -9.2584 -6.9132 -6.9132 -6.8852 -6.8852 -6.4211 -6.4211 -5.6119 -5.6119 -4.5744 -4.5744 -4.5379 -4.5379 1.5204 1.5204 7.1589 7.1589 7.6378 7.6378 7.6651 7.6651 8.0871 8.0871 9.4446 9.4446 9.4527 9.4527 9.4704 9.4704 10.0008 10.0008 16.3445 16.3445 16.5751 16.5751 16.6734 16.6734 18.5124 18.5124 k = 0.5000 0.5000 0.2875 ( 2460 PWs) bands (ev): -22.8688 -22.8688 -10.5260 -10.5260 -10.3990 -10.3990 -9.5441 -9.5441 -9.4181 -9.4181 -9.2596 -9.2596 -6.8985 -6.8985 -6.8749 -6.8749 -6.4479 -6.4479 -5.6272 -5.6272 -4.5858 -4.5858 -4.5520 -4.5520 1.4498 1.4498 7.1909 7.1909 7.6219 7.6219 7.6508 7.6508 8.2158 8.2158 9.4459 9.4459 9.5051 9.5051 9.5222 9.5222 10.0038 10.0038 16.2838 16.2838 16.4915 16.4915 16.5863 16.5863 18.5678 18.5678 k = 0.5000 0.5000 0.3000 ( 2460 PWs) bands (ev): -22.8683 -22.8683 -10.5131 -10.5131 -10.3992 -10.3992 -9.5348 -9.5348 -9.4184 -9.4184 -9.2608 -9.2608 -6.8838 -6.8838 -6.8647 -6.8647 -6.4746 -6.4746 -5.6424 -5.6424 -4.5969 -4.5969 -4.5660 -4.5660 1.3829 1.3829 7.2224 7.2224 7.6072 7.6072 7.6373 7.6373 8.3409 8.3409 9.4466 9.4466 9.5564 9.5564 9.5731 9.5731 10.0067 10.0067 16.2229 16.2229 16.4121 16.4121 16.5025 16.5025 18.6240 18.6240 k = 0.5000 0.5000 0.3125 ( 2460 PWs) bands (ev): -22.8678 -22.8678 -10.5006 -10.5006 -10.3995 -10.3995 -9.5252 -9.5252 -9.4188 -9.4188 -9.2619 -9.2619 -6.8691 -6.8691 -6.8548 -6.8548 -6.5011 -6.5011 -5.6576 -5.6576 -4.6078 -4.6078 -4.5797 -4.5797 1.3197 1.3197 7.2531 7.2531 7.5936 7.5936 7.6248 7.6248 8.4617 8.4617 9.4473 9.4473 9.6061 9.6061 9.6227 9.6227 10.0095 10.0095 16.1622 16.1622 16.3370 16.3370 16.4221 16.4221 18.6808 18.6808 k = 0.5000 0.5000 0.3250 ( 2452 PWs) bands (ev): -22.8674 -22.8674 -10.4886 -10.4886 -10.3997 -10.3997 -9.5155 -9.5155 -9.4191 -9.4191 -9.2630 -9.2630 -6.8545 -6.8545 -6.8450 -6.8450 -6.5271 -6.5271 -5.6726 -5.6726 -4.6184 -4.6184 -4.5930 -4.5930 1.2603 1.2603 7.2828 7.2828 7.5810 7.5810 7.6132 7.6132 8.5778 8.5778 9.4479 9.4479 9.6542 9.6542 9.6705 9.6705 10.0123 10.0123 16.1020 16.1020 16.2666 16.2666 16.3454 16.3454 18.7378 18.7378 k = 0.5000 0.5000 0.3375 ( 2460 PWs) bands (ev): -22.8670 -22.8670 -10.4772 -10.4772 -10.3999 -10.3999 -9.5056 -9.5056 -9.4194 -9.4194 -9.2641 -9.2641 -6.8402 -6.8402 -6.8356 -6.8356 -6.5525 -6.5525 -5.6873 -5.6873 -4.6285 -4.6285 -4.6060 -4.6060 1.2049 1.2049 7.3114 7.3114 7.5696 7.5696 7.6026 7.6026 8.6886 8.6886 9.4485 9.4485 9.7005 9.7005 9.7164 9.7164 10.0149 10.0149 16.0425 16.0425 16.2010 16.2010 16.2727 16.2727 18.7947 18.7947 k = 0.5000 0.5000 0.3500 ( 2460 PWs) bands (ev): -22.8666 -22.8666 -10.4665 -10.4665 -10.4001 -10.4001 -9.4958 -9.4958 -9.4197 -9.4197 -9.2651 -9.2651 -6.8266 -6.8266 -6.8262 -6.8262 -6.5771 -6.5771 -5.7017 -5.7017 -4.6382 -4.6382 -4.6184 -4.6184 1.1534 1.1534 7.3385 7.3385 7.5594 7.5594 7.5928 7.5928 8.7937 8.7937 9.4491 9.4491 9.7445 9.7445 9.7602 9.7602 10.0175 10.0175 15.9844 15.9844 16.1403 16.1403 16.2040 16.2040 18.8510 18.8510 k = 0.5000 0.5000 0.3625 ( 2448 PWs) bands (ev): -22.8662 -22.8662 -10.4564 -10.4564 -10.4003 -10.4003 -9.4860 -9.4860 -9.4200 -9.4200 -9.2661 -9.2661 -6.8182 -6.8182 -6.8126 -6.8126 -6.6006 -6.6006 -5.7156 -5.7156 -4.6473 -4.6473 -4.6302 -4.6302 1.1059 1.1059 7.3640 7.3640 7.5502 7.5502 7.5839 7.5839 8.8927 8.8927 9.4497 9.4497 9.7862 9.7862 9.8016 9.8016 10.0199 10.0199 15.9283 15.9283 16.0843 16.0843 16.1397 16.1397 18.9062 18.9062 k = 0.5000 0.5000 0.3750 ( 2448 PWs) bands (ev): -22.8659 -22.8659 -10.4471 -10.4471 -10.4004 -10.4004 -9.4765 -9.4765 -9.4203 -9.4203 -9.2669 -9.2669 -6.8103 -6.8103 -6.7996 -6.7996 -6.6227 -6.6227 -5.7288 -5.7288 -4.6558 -4.6558 -4.6414 -4.6414 1.0624 1.0624 7.3875 7.3875 7.5423 7.5423 7.5759 7.5759 8.9850 8.9850 9.4502 9.4502 9.8253 9.8253 9.8404 9.8404 10.0222 10.0222 15.8747 15.8747 16.0331 16.0331 16.0801 16.0801 18.9598 18.9598 k = 0.5000 0.5000 0.3875 ( 2456 PWs) bands (ev): -22.8655 -22.8655 -10.4386 -10.4386 -10.4006 -10.4006 -9.4674 -9.4674 -9.4205 -9.4205 -9.2678 -9.2678 -6.8032 -6.8032 -6.7873 -6.7873 -6.6433 -6.6433 -5.7414 -5.7414 -4.6637 -4.6637 -4.6517 -4.6517 1.0230 1.0230 7.4089 7.4089 7.5357 7.5357 7.5687 7.5687 9.0701 9.0701 9.4506 9.4506 9.8615 9.8615 9.8763 9.8763 10.0244 10.0244 15.8245 15.8245 15.9865 15.9865 16.0253 16.0253 19.0111 19.0111 k = 0.5000 0.5000 0.4000 ( 2468 PWs) bands (ev): -22.8653 -22.8653 -10.4309 -10.4309 -10.4008 -10.4008 -9.4588 -9.4588 -9.4208 -9.4208 -9.2685 -9.2685 -6.7969 -6.7969 -6.7758 -6.7758 -6.6621 -6.6621 -5.7531 -5.7531 -4.6709 -4.6709 -4.6612 -4.6612 0.9877 0.9877 7.4278 7.4278 7.5305 7.5305 7.5623 7.5623 9.1477 9.1477 9.4511 9.4511 9.8946 9.8946 9.9092 9.9092 10.0264 10.0264 15.7780 15.7780 15.9444 15.9444 15.9755 15.9755 19.0596 19.0596 k = 0.5000 0.5000 0.4125 ( 2468 PWs) bands (ev): -22.8650 -22.8650 -10.4240 -10.4240 -10.4009 -10.4009 -9.4507 -9.4507 -9.4210 -9.4210 -9.2692 -9.2692 -6.7915 -6.7915 -6.7653 -6.7653 -6.6789 -6.6789 -5.7638 -5.7638 -4.6774 -4.6774 -4.6698 -4.6698 0.9566 0.9566 7.4436 7.4436 7.5271 7.5271 7.5568 7.5568 9.2173 9.2173 9.4514 9.4514 9.9244 9.9244 9.9387 9.9387 10.0282 10.0282 15.7359 15.7359 15.9070 15.9070 15.9310 15.9310 19.1046 19.1046 k = 0.5000 0.5000 0.4250 ( 2468 PWs) bands (ev): -22.8648 -22.8648 -10.4181 -10.4181 -10.4010 -10.4010 -9.4435 -9.4435 -9.4212 -9.4212 -9.2698 -9.2698 -6.7872 -6.7872 -6.7558 -6.7558 -6.6933 -6.6933 -5.7734 -5.7734 -4.6830 -4.6830 -4.6774 -4.6774 0.9295 0.9295 7.4561 7.4561 7.5258 7.5258 7.5520 7.5520 9.2785 9.2785 9.4518 9.4518 9.9506 9.9506 9.9648 9.9648 10.0299 10.0299 15.6985 15.6985 15.8743 15.8743 15.8920 15.8920 19.1454 19.1454 k = 0.5000 0.5000 0.4375 ( 2468 PWs) bands (ev): -22.8646 -22.8646 -10.4130 -10.4130 -10.4011 -10.4011 -9.4371 -9.4371 -9.4213 -9.4213 -9.2703 -9.2703 -6.7842 -6.7842 -6.7476 -6.7476 -6.7051 -6.7051 -5.7817 -5.7817 -4.6879 -4.6879 -4.6839 -4.6839 0.9066 0.9066 7.4649 7.4649 7.5266 7.5266 7.5480 7.5480 9.3310 9.3310 9.4520 9.4520 9.9729 9.9729 9.9872 9.9872 10.0316 10.0316 15.6663 15.6663 15.8463 15.8463 15.8587 15.8587 19.1814 19.1814 k = 0.5000 0.5000 0.4500 ( 2460 PWs) bands (ev): -22.8644 -22.8644 -10.4088 -10.4088 -10.4012 -10.4012 -9.4317 -9.4317 -9.4214 -9.4214 -9.2707 -9.2707 -6.7824 -6.7824 -6.7406 -6.7406 -6.7143 -6.7143 -5.7887 -5.7887 -4.6919 -4.6919 -4.6893 -4.6893 0.8879 0.8879 7.4703 7.4703 7.5292 7.5292 7.5447 7.5447 9.3744 9.3744 9.4523 9.4523 9.9912 9.9912 10.0058 10.0058 10.0332 10.0332 15.6396 15.6396 15.8232 15.8232 15.8311 15.8311 19.2119 19.2119 k = 0.5000 0.5000 0.4625 ( 2452 PWs) bands (ev): -22.8642 -22.8642 -10.4055 -10.4055 -10.4013 -10.4013 -9.4274 -9.4274 -9.4215 -9.4215 -9.2710 -9.2710 -6.7817 -6.7817 -6.7351 -6.7351 -6.7208 -6.7208 -5.7943 -5.7943 -4.6951 -4.6951 -4.6936 -4.6936 0.8733 0.8733 7.4732 7.4732 7.5327 7.5327 7.5422 7.5422 9.4085 9.4085 9.4525 9.4525 10.0051 10.0051 10.0204 10.0204 10.0349 10.0349 15.6185 15.6185 15.8051 15.8051 15.8096 15.8096 19.2362 19.2363 k = 0.5000 0.5000 0.4750 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4032 -10.4032 -10.4013 -10.4013 -9.4242 -9.4242 -9.4216 -9.4216 -9.2712 -9.2712 -6.7817 -6.7817 -6.7311 -6.7311 -6.7250 -6.7250 -5.7983 -5.7983 -4.6973 -4.6973 -4.6967 -4.6967 0.8629 0.8629 7.4746 7.4746 7.5359 7.5359 7.5404 7.5404 9.4330 9.4330 9.4526 9.4526 10.0144 10.0144 10.0309 10.0309 10.0369 10.0369 15.6033 15.6033 15.7921 15.7921 15.7941 15.7941 19.2535 19.2570 k = 0.5000 0.5000 0.4875 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4018 -10.4018 -10.4013 -10.4013 -9.4223 -9.4223 -9.4217 -9.4217 -9.2714 -9.2714 -6.7820 -6.7820 -6.7287 -6.7287 -6.7272 -6.7272 -5.8008 -5.8008 -4.6987 -4.6987 -4.6985 -4.6985 0.8566 0.8566 7.4751 7.4751 7.5381 7.5381 7.5393 7.5393 9.4478 9.4478 9.4527 9.4527 10.0195 10.0195 10.0373 10.0373 10.0386 10.0386 15.5942 15.5942 15.7843 15.7843 15.7848 15.7848 19.2528 19.2529 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -22.8641 -22.8641 -10.4013 -10.4013 -10.4013 -10.4013 -9.4217 -9.4217 -9.4217 -9.4217 -9.2714 -9.2714 -6.7822 -6.7822 -6.7279 -6.7279 -6.7279 -6.7279 -5.8016 -5.8016 -4.6991 -4.6991 -4.6991 -4.6991 0.8545 0.8545 7.4753 7.4753 7.5389 7.5389 7.5389 7.5389 9.4527 9.4527 9.4527 9.4527 10.0210 10.0210 10.0394 10.0394 10.0394 10.0394 15.5911 15.5911 15.7817 15.7817 15.7817 15.7817 19.2509 19.2510 Writing output data file SrSnO3.save init_run : 0.21s CPU 0.32s WALL ( 1 calls) electrons : 112.52s CPU 114.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 112.51s CPU 114.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 306 calls) cegterg : 106.14s CPU 107.97s WALL ( 451 calls) Called by sum_band: Called by *egterg: h_psi : 39.88s CPU 41.23s WALL ( 8707 calls) s_psi : 2.67s CPU 2.86s WALL ( 8707 calls) g_psi : 0.10s CPU 0.14s WALL ( 7950 calls) cdiaghg : 58.50s CPU 58.80s WALL ( 8256 calls) cegterg:over : 3.66s CPU 3.85s WALL ( 7950 calls) cegterg:upda : 2.60s CPU 2.75s WALL ( 7950 calls) cegterg:last : 1.46s CPU 1.47s WALL ( 1081 calls) cdiaghg:chol : 3.19s CPU 3.10s WALL ( 8256 calls) cdiaghg:inve : 2.16s CPU 2.20s WALL ( 8256 calls) cdiaghg:para : 3.09s CPU 3.40s WALL ( 16512 calls) Called by h_psi: h_psi:vloc : 33.35s CPU 34.58s WALL ( 8707 calls) h_psi:vnl : 6.44s CPU 6.53s WALL ( 8707 calls) add_vuspsi : 3.38s CPU 3.31s WALL ( 8707 calls) General routines calbec : 3.05s CPU 3.20s WALL ( 8707 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 30.79s CPU 32.12s WALL ( 727448 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.14s WALL ( 612 calls) Parallel routines fft_scatter : 15.62s CPU 16.24s WALL ( 727471 calls) PWSCF : 2m 4.54s CPU 2m18.12s WALL This run was terminated on: 21: 1: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=