Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:30 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: ./TlIO3.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 50 29 8 1604 705 114 Max 51 30 9 1610 718 119 Sum 1801 1049 317 57873 25677 4169 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 590.6707 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.390383 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 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= 278 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0035971 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0035971 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0035971 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0035971 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0035971 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0035971 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0035971 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0035971 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0035971 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0035971 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0035971 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0035971 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0035971 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0035971 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0035971 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0035971 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0035971 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0035971 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0035971 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0035971 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0035971 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0035971 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0035971 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0035971 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0035971 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0035971 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0035971 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0035971 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0035971 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0035971 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0035971 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0035971 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0035971 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0035971 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0035971 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0035971 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0035971 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0035971 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0035971 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0035971 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0035971 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0035971 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0035971 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0035971 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0035971 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0035971 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0035971 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0035971 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0035971 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0035971 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0035971 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0035971 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0035971 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0035971 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0035971 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0035971 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0035971 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0035971 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035971 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035971 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0035971 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0035971 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0035971 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0035971 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0035971 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0035971 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0035971 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0035971 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0035971 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0035971 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 76) = ( 0.4901961 0.4901961 -0.0000000), wk = 0.0035971 k( 77) = ( 0.4803922 0.4803922 -0.0000000), wk = 0.0035971 k( 78) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0035971 k( 79) = ( 0.4607843 0.4607843 -0.0000000), wk = 0.0035971 k( 80) = ( 0.4509804 0.4509804 -0.0000000), wk = 0.0035971 k( 81) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0035971 k( 82) = ( 0.4313726 0.4313725 -0.0000000), wk = 0.0035971 k( 83) = ( 0.4215686 0.4215686 -0.0000000), wk = 0.0035971 k( 84) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0035971 k( 85) = ( 0.4019608 0.4019608 -0.0000000), wk = 0.0035971 k( 86) = ( 0.3921569 0.3921569 -0.0000000), wk = 0.0035971 k( 87) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0035971 k( 88) = ( 0.3725490 0.3725490 -0.0000000), wk = 0.0035971 k( 89) = ( 0.3627451 0.3627451 -0.0000000), wk = 0.0035971 k( 90) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0035971 k( 91) = ( 0.3431373 0.3431372 -0.0000000), wk = 0.0035971 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035971 k( 93) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0035971 k( 94) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0035971 k( 95) = ( 0.3039216 0.3039216 -0.0000000), wk = 0.0035971 k( 96) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0035971 k( 97) = ( 0.2843137 0.2843137 -0.0000000), wk = 0.0035971 k( 98) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0035971 k( 99) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0035971 k( 100) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0035971 k( 101) = ( 0.2450980 0.2450980 -0.0000000), wk = 0.0035971 k( 102) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0035971 k( 103) = ( 0.2254902 0.2254902 -0.0000000), wk = 0.0035971 k( 104) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0035971 k( 105) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0035971 k( 106) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0035971 k( 107) = ( 0.1862745 0.1862745 -0.0000000), wk = 0.0035971 k( 108) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0035971 k( 109) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035971 k( 110) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0035971 k( 111) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0035971 k( 112) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0035971 k( 113) = ( 0.1274510 0.1274510 -0.0000000), wk = 0.0035971 k( 114) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0035971 k( 115) = ( 0.1078431 0.1078431 -0.0000000), wk = 0.0035971 k( 116) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0035971 k( 117) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0035971 k( 118) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0035971 k( 119) = ( 0.0686275 0.0686275 -0.0000000), wk = 0.0035971 k( 120) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0035971 k( 121) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0035971 k( 122) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0035971 k( 123) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0035971 k( 124) = ( 0.0196078 0.0196078 -0.0000000), wk = 0.0035971 k( 125) = ( 0.0098039 0.0098039 -0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 128) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0035971 k( 129) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0035971 k( 130) = ( 0.0241936 0.0241935 0.0241935), wk = 0.0035971 k( 131) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0035971 k( 132) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0035971 k( 133) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0035971 k( 134) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0035971 k( 135) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0035971 k( 136) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0035971 k( 137) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0035971 k( 138) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0035971 k( 139) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0035971 k( 140) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0035971 k( 141) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0035971 k( 142) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0035971 k( 143) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0035971 k( 144) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0035971 k( 145) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0035971 k( 146) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0035971 k( 147) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0035971 k( 148) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0035971 k( 149) = ( 0.1774194 0.1774193 0.1774193), wk = 0.0035971 k( 150) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0035971 k( 151) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0035971 k( 152) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0035971 k( 153) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0035971 k( 154) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0035971 k( 155) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0035971 k( 156) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0035971 k( 157) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0035971 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035971 k( 159) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0035971 k( 160) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0035971 k( 161) = ( 0.2741936 0.2741936 0.2741935), wk = 0.0035971 k( 162) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0035971 k( 163) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0035971 k( 164) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0035971 k( 165) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0035971 k( 166) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0035971 k( 167) = ( 0.3225807 0.3225806 0.3225806), wk = 0.0035971 k( 168) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0035971 k( 169) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0035971 k( 170) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0035971 k( 171) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0035971 k( 172) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0035971 k( 173) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0035971 k( 174) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0035971 k( 175) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0035971 k( 176) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0035971 k( 177) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0035971 k( 178) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0035971 k( 179) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0035971 k( 180) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0035971 k( 181) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0035971 k( 182) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0035971 k( 183) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0035971 k( 184) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0035971 k( 185) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0035971 k( 186) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0035971 k( 187) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0035971 k( 188) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0035971 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 191) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035971 k( 192) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035971 k( 193) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035971 k( 194) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035971 k( 195) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035971 k( 196) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035971 k( 197) = ( 0.4313726 0.5000000 0.4313725), wk = 0.0035971 k( 198) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035971 k( 199) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035971 k( 200) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035971 k( 201) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035971 k( 202) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035971 k( 203) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035971 k( 204) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035971 k( 205) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035971 k( 206) = ( 0.3431373 0.5000000 0.3431372), wk = 0.0035971 k( 207) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035971 k( 208) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035971 k( 209) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035971 k( 210) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035971 k( 211) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0035971 k( 212) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035971 k( 213) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035971 k( 214) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035971 k( 215) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035971 k( 216) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035971 k( 217) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035971 k( 218) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035971 k( 219) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035971 k( 220) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035971 k( 221) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035971 k( 222) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035971 k( 223) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035971 k( 224) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035971 k( 225) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035971 k( 226) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035971 k( 227) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035971 k( 228) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035971 k( 229) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035971 k( 230) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035971 k( 231) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035971 k( 232) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035971 k( 233) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035971 k( 234) = ( 0.0686275 0.5000000 0.0686274), wk = 0.0035971 k( 235) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035971 k( 236) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035971 k( 237) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035971 k( 238) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035971 k( 239) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035971 k( 240) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035971 k( 241) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 242) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 243) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035971 k( 244) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035971 k( 245) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035971 k( 246) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035971 k( 247) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035971 k( 248) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035971 k( 249) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035971 k( 250) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035971 k( 251) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035971 k( 252) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035971 k( 253) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035971 k( 254) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035971 k( 255) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035971 k( 256) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035971 k( 257) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035971 k( 258) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035971 k( 259) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035971 k( 260) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035971 k( 261) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035971 k( 262) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035971 k( 263) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035971 k( 264) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035971 k( 265) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035971 k( 266) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035971 k( 267) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035971 k( 268) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035971 k( 269) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035971 k( 270) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035971 k( 271) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035971 k( 272) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035971 k( 273) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035971 k( 274) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035971 k( 275) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035971 k( 276) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035971 k( 277) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035971 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0035971 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0035971 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0035971 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0035971 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0035971 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0035971 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0035971 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035971 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0035971 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0035971 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0035971 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0035971 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0035971 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0035971 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0035971 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035971 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0035971 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0035971 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0035971 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0035971 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0035971 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0035971 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0035971 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035971 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0035971 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0035971 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0035971 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0035971 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0035971 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0035971 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0035971 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035971 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0035971 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0035971 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0035971 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0035971 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0035971 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0035971 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0035971 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0035971 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0035971 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0035971 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0035971 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0035971 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0035971 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0035971 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0035971 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0035971 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0035971 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0035971 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0035971 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0035971 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0035971 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0035971 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0035971 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0035971 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0035971 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0035971 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035971 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035971 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0035971 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0035971 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0035971 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0035971 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0035971 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0035971 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0035971 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0035971 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0035971 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0035971 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 76) = ( 0.4901961 0.4901961 0.0000000), wk = 0.0035971 k( 77) = ( 0.4803922 0.4803922 0.0000000), wk = 0.0035971 k( 78) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0035971 k( 79) = ( 0.4607843 0.4607843 0.0000000), wk = 0.0035971 k( 80) = ( 0.4509804 0.4509804 0.0000000), wk = 0.0035971 k( 81) = ( 0.4411765 0.4411765 0.0000000), wk = 0.0035971 k( 82) = ( 0.4313726 0.4313726 0.0000000), wk = 0.0035971 k( 83) = ( 0.4215686 0.4215686 0.0000000), wk = 0.0035971 k( 84) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0035971 k( 85) = ( 0.4019608 0.4019608 0.0000000), wk = 0.0035971 k( 86) = ( 0.3921569 0.3921569 0.0000000), wk = 0.0035971 k( 87) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0035971 k( 88) = ( 0.3725490 0.3725490 0.0000000), wk = 0.0035971 k( 89) = ( 0.3627451 0.3627451 0.0000000), wk = 0.0035971 k( 90) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0035971 k( 91) = ( 0.3431373 0.3431373 0.0000000), wk = 0.0035971 k( 92) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035971 k( 93) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0035971 k( 94) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0035971 k( 95) = ( 0.3039216 0.3039216 0.0000000), wk = 0.0035971 k( 96) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0035971 k( 97) = ( 0.2843137 0.2843137 0.0000000), wk = 0.0035971 k( 98) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0035971 k( 99) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0035971 k( 100) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0035971 k( 101) = ( 0.2450980 0.2450980 0.0000000), wk = 0.0035971 k( 102) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0035971 k( 103) = ( 0.2254902 0.2254902 0.0000000), wk = 0.0035971 k( 104) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0035971 k( 105) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0035971 k( 106) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0035971 k( 107) = ( 0.1862745 0.1862745 0.0000000), wk = 0.0035971 k( 108) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0035971 k( 109) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0035971 k( 110) = ( 0.1568627 0.1568627 0.0000000), wk = 0.0035971 k( 111) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0035971 k( 112) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0035971 k( 113) = ( 0.1274510 0.1274510 0.0000000), wk = 0.0035971 k( 114) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0035971 k( 115) = ( 0.1078431 0.1078431 0.0000000), wk = 0.0035971 k( 116) = ( 0.0980392 0.0980392 0.0000000), wk = 0.0035971 k( 117) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0035971 k( 118) = ( 0.0784314 0.0784314 0.0000000), wk = 0.0035971 k( 119) = ( 0.0686275 0.0686275 0.0000000), wk = 0.0035971 k( 120) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0035971 k( 121) = ( 0.0490196 0.0490196 0.0000000), wk = 0.0035971 k( 122) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0035971 k( 123) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0035971 k( 124) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0035971 k( 125) = ( 0.0098039 0.0098039 0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 128) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0035971 k( 129) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0035971 k( 130) = ( 0.0241936 0.0241936 0.0241936), wk = 0.0035971 k( 131) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0035971 k( 132) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0035971 k( 133) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0035971 k( 134) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0035971 k( 135) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0035971 k( 136) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0035971 k( 137) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0035971 k( 138) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0035971 k( 139) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0035971 k( 140) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0035971 k( 141) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0035971 k( 142) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0035971 k( 143) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0035971 k( 144) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0035971 k( 145) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0035971 k( 146) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0035971 k( 147) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0035971 k( 148) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0035971 k( 149) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0035971 k( 150) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0035971 k( 151) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0035971 k( 152) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0035971 k( 153) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0035971 k( 154) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0035971 k( 155) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0035971 k( 156) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0035971 k( 157) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0035971 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035971 k( 159) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0035971 k( 160) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0035971 k( 161) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0035971 k( 162) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0035971 k( 163) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0035971 k( 164) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0035971 k( 165) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0035971 k( 166) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0035971 k( 167) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0035971 k( 168) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0035971 k( 169) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0035971 k( 170) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0035971 k( 171) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0035971 k( 172) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0035971 k( 173) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0035971 k( 174) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0035971 k( 175) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0035971 k( 176) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0035971 k( 177) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0035971 k( 178) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0035971 k( 179) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0035971 k( 180) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0035971 k( 181) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0035971 k( 182) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0035971 k( 183) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0035971 k( 184) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0035971 k( 185) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0035971 k( 186) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0035971 k( 187) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0035971 k( 188) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0035971 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 191) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035971 k( 192) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035971 k( 193) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035971 k( 194) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035971 k( 195) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035971 k( 196) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035971 k( 197) = ( 0.4313726 0.5000000 0.4313726), wk = 0.0035971 k( 198) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035971 k( 199) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035971 k( 200) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035971 k( 201) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035971 k( 202) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035971 k( 203) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035971 k( 204) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035971 k( 205) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035971 k( 206) = ( 0.3431373 0.5000000 0.3431373), wk = 0.0035971 k( 207) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035971 k( 208) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035971 k( 209) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035971 k( 210) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035971 k( 211) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0035971 k( 212) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035971 k( 213) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035971 k( 214) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035971 k( 215) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035971 k( 216) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035971 k( 217) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035971 k( 218) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035971 k( 219) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035971 k( 220) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035971 k( 221) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035971 k( 222) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035971 k( 223) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035971 k( 224) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035971 k( 225) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035971 k( 226) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035971 k( 227) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035971 k( 228) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035971 k( 229) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035971 k( 230) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035971 k( 231) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035971 k( 232) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035971 k( 233) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035971 k( 234) = ( 0.0686275 0.5000000 0.0686275), wk = 0.0035971 k( 235) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035971 k( 236) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035971 k( 237) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035971 k( 238) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035971 k( 239) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035971 k( 240) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035971 k( 241) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 242) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 243) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035971 k( 244) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035971 k( 245) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035971 k( 246) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035971 k( 247) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035971 k( 248) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035971 k( 249) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035971 k( 250) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035971 k( 251) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035971 k( 252) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035971 k( 253) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035971 k( 254) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035971 k( 255) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035971 k( 256) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035971 k( 257) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035971 k( 258) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035971 k( 259) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035971 k( 260) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035971 k( 261) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035971 k( 262) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035971 k( 263) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035971 k( 264) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035971 k( 265) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035971 k( 266) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035971 k( 267) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035971 k( 268) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035971 k( 269) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035971 k( 270) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035971 k( 271) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035971 k( 272) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035971 k( 273) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035971 k( 274) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035971 k( 275) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035971 k( 276) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035971 k( 277) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035971 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 Dense grid: 57873 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 182, 46) NL pseudopotentials 0.15 Mb ( 91, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1610) G-vector shells 0.00 Mb ( 374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 182, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.15 Mb ( 110, 2, 46) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./TlIO3.save/charge-density.dat Starting wfc are 50 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 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 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 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 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 10.3 secs Computing kpt #: 27 total cpu time spent up to now is 10.6 secs Computing kpt #: 28 total cpu time spent up to now is 10.9 secs Computing kpt #: 29 total cpu time spent up to now is 11.2 secs Computing kpt #: 30 total cpu time spent up to now is 11.6 secs Computing kpt #: 31 total cpu time spent up to now is 11.9 secs Computing kpt #: 32 total cpu time spent up to now is 12.2 secs Computing kpt #: 33 total cpu time spent up to now is 12.5 secs Computing kpt #: 34 total cpu time spent up to now is 12.8 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 14.3 secs Computing kpt #: 40 total cpu time spent up to now is 14.6 secs Computing kpt #: 41 total cpu time spent up to now is 14.9 secs Computing kpt #: 42 total cpu time spent up to now is 15.2 secs Computing kpt #: 43 total cpu time spent up to now is 15.5 secs Computing kpt #: 44 total cpu time spent up to now is 15.8 secs Computing kpt #: 45 total cpu time spent up to now is 16.1 secs Computing kpt #: 46 total cpu time spent up to now is 16.4 secs Computing kpt #: 47 total cpu time spent up to now is 16.7 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.3 secs Computing kpt #: 50 total cpu time spent up to now is 17.6 secs Computing kpt #: 51 total cpu time spent up to now is 17.9 secs Computing kpt #: 52 total cpu time spent up to now is 18.2 secs Computing kpt #: 53 total cpu time spent up to now is 18.5 secs Computing kpt #: 54 total cpu time spent up to now is 18.9 secs Computing kpt #: 55 total cpu time spent up to now is 19.2 secs Computing kpt #: 56 total cpu time spent up to now is 19.5 secs Computing kpt #: 57 total cpu time spent up to now is 19.8 secs Computing kpt #: 58 total cpu time spent up to now is 20.1 secs Computing kpt #: 59 total cpu time spent up to now is 20.4 secs Computing kpt #: 60 total cpu time spent up to now is 20.7 secs Computing kpt #: 61 total cpu time spent up to now is 21.0 secs Computing kpt #: 62 total cpu time spent up to now is 21.3 secs Computing kpt #: 63 total cpu time spent up to now is 21.6 secs Computing kpt #: 64 total cpu time spent up to now is 21.9 secs Computing kpt #: 65 total cpu time spent up to now is 22.2 secs Computing kpt #: 66 total cpu time spent up to now is 22.5 secs Computing kpt #: 67 total cpu time spent up to now is 22.8 secs Computing kpt #: 68 total cpu time spent up to now is 23.0 secs Computing kpt #: 69 total cpu time spent up to now is 23.3 secs Computing kpt #: 70 total cpu time spent up to now is 23.6 secs Computing kpt #: 71 total cpu time spent up to now is 23.9 secs Computing kpt #: 72 total cpu time spent up to now is 24.2 secs Computing kpt #: 73 total cpu time spent up to now is 24.5 secs Computing kpt #: 74 total cpu time spent up to now is 24.8 secs Computing kpt #: 75 total cpu time spent up to now is 25.1 secs Computing kpt #: 76 total cpu time spent up to now is 25.4 secs Computing kpt #: 77 total cpu time spent up to now is 25.7 secs Computing kpt #: 78 total cpu time spent up to now is 26.0 secs Computing kpt #: 79 total cpu time spent up to now is 26.2 secs Computing kpt #: 80 total cpu time spent up to now is 26.5 secs Computing kpt #: 81 total cpu time spent up to now is 26.8 secs Computing kpt #: 82 total cpu time spent up to now is 27.1 secs Computing kpt #: 83 total cpu time spent up to now is 27.4 secs Computing kpt #: 84 total cpu time spent up to now is 27.7 secs Computing kpt #: 85 total cpu time spent up to now is 28.0 secs Computing kpt #: 86 total cpu time spent up to now is 28.3 secs Computing kpt #: 87 total cpu time spent up to now is 28.6 secs Computing kpt #: 88 total cpu time spent up to now is 28.9 secs Computing kpt #: 89 total cpu time spent up to now is 29.2 secs Computing kpt #: 90 total cpu time spent up to now is 29.5 secs Computing kpt #: 91 total cpu time spent up to now is 29.8 secs Computing kpt #: 92 total cpu time spent up to now is 30.1 secs Computing kpt #: 93 total cpu time spent up to now is 30.4 secs Computing kpt #: 94 total cpu time spent up to now is 30.7 secs Computing kpt #: 95 total cpu time spent up to now is 31.0 secs Computing kpt #: 96 total cpu time spent up to now is 31.3 secs Computing kpt #: 97 total cpu time spent up to now is 31.7 secs Computing kpt #: 98 total cpu time spent up to now is 32.0 secs Computing kpt #: 99 total cpu time spent up to now is 32.3 secs Computing kpt #: 100 total cpu time spent up to now is 32.6 secs Computing kpt #: 101 total cpu time spent up to now is 32.9 secs Computing kpt #: 102 total cpu time spent up to now is 33.2 secs Computing kpt #: 103 total cpu time spent up to now is 33.5 secs Computing kpt #: 104 total cpu time spent up to now is 33.8 secs Computing kpt #: 105 total cpu time spent up to now is 34.2 secs Computing kpt #: 106 total cpu time spent up to now is 34.5 secs Computing kpt #: 107 total cpu time spent up to now is 34.8 secs Computing kpt #: 108 total cpu time spent up to now is 35.1 secs Computing kpt #: 109 total cpu time spent up to now is 35.4 secs Computing kpt #: 110 total cpu time spent up to now is 35.7 secs Computing kpt #: 111 total cpu time spent up to now is 36.0 secs Computing kpt #: 112 total cpu time spent up to now is 36.4 secs Computing kpt #: 113 total cpu time spent up to now is 36.7 secs Computing kpt #: 114 total cpu time spent up to now is 37.0 secs Computing kpt #: 115 total cpu time spent up to now is 37.3 secs Computing kpt #: 116 total cpu time spent up to now is 37.6 secs Computing kpt #: 117 total cpu time spent up to now is 37.9 secs Computing kpt #: 118 total cpu time spent up to now is 38.2 secs Computing kpt #: 119 total cpu time spent up to now is 38.5 secs Computing kpt #: 120 total cpu time spent up to now is 38.8 secs Computing kpt #: 121 total cpu time spent up to now is 39.1 secs Computing kpt #: 122 total cpu time spent up to now is 39.4 secs Computing kpt #: 123 total cpu time spent up to now is 39.7 secs Computing kpt #: 124 total cpu time spent up to now is 39.9 secs Computing kpt #: 125 total cpu time spent up to now is 40.4 secs Computing kpt #: 126 total cpu time spent up to now is 40.6 secs Computing kpt #: 127 total cpu time spent up to now is 40.9 secs Computing kpt #: 128 total cpu time spent up to now is 41.2 secs Computing kpt #: 129 total cpu time spent up to now is 41.5 secs Computing kpt #: 130 total cpu time spent up to now is 41.8 secs Computing kpt #: 131 total cpu time spent up to now is 42.1 secs Computing kpt #: 132 total cpu time spent up to now is 42.4 secs Computing kpt #: 133 total cpu time spent up to now is 42.6 secs Computing kpt #: 134 total cpu time spent up to now is 42.9 secs Computing kpt #: 135 total cpu time spent up to now is 43.2 secs Computing kpt #: 136 total cpu time spent up to now is 43.6 secs Computing kpt #: 137 total cpu time spent up to now is 43.9 secs Computing kpt #: 138 total cpu time spent up to now is 44.2 secs Computing kpt #: 139 total cpu time spent up to now is 44.5 secs Computing kpt #: 140 total cpu time spent up to now is 44.8 secs Computing kpt #: 141 total cpu time spent up to now is 45.1 secs Computing kpt #: 142 total cpu time spent up to now is 45.6 secs Computing kpt #: 143 total cpu time spent up to now is 45.9 secs Computing kpt #: 144 total cpu time spent up to now is 46.2 secs Computing kpt #: 145 total cpu time spent up to now is 46.5 secs Computing kpt #: 146 total cpu time spent up to now is 46.9 secs Computing kpt #: 147 total cpu time spent up to now is 47.2 secs Computing kpt #: 148 total cpu time spent up to now is 47.5 secs Computing kpt #: 149 total cpu time spent up to now is 47.8 secs Computing kpt #: 150 total cpu time spent up to now is 48.1 secs Computing kpt #: 151 total cpu time spent up to now is 48.4 secs Computing kpt #: 152 total cpu time spent up to now is 48.7 secs Computing kpt #: 153 total cpu time spent up to now is 49.0 secs Computing kpt #: 154 total cpu time spent up to now is 49.3 secs Computing kpt #: 155 total cpu time spent up to now is 49.6 secs Computing kpt #: 156 total cpu time spent up to now is 50.0 secs Computing kpt #: 157 total cpu time spent up to now is 50.3 secs Computing kpt #: 158 total cpu time spent up to now is 50.6 secs Computing kpt #: 159 total cpu time spent up to now is 50.9 secs Computing kpt #: 160 total cpu time spent up to now is 51.2 secs Computing kpt #: 161 total cpu time spent up to now is 51.5 secs Computing kpt #: 162 total cpu time spent up to now is 51.8 secs Computing kpt #: 163 total cpu time spent up to now is 52.1 secs Computing kpt #: 164 total cpu time spent up to now is 52.4 secs Computing kpt #: 165 total cpu time spent up to now is 52.7 secs Computing kpt #: 166 total cpu time spent up to now is 53.0 secs Computing kpt #: 167 total cpu time spent up to now is 53.3 secs Computing kpt #: 168 total cpu time spent up to now is 53.6 secs Computing kpt #: 169 total cpu time spent up to now is 53.9 secs Computing kpt #: 170 total cpu time spent up to now is 54.2 secs Computing kpt #: 171 total cpu time spent up to now is 54.5 secs Computing kpt #: 172 total cpu time spent up to now is 54.9 secs Computing kpt #: 173 total cpu time spent up to now is 55.2 secs Computing kpt #: 174 total cpu time spent up to now is 55.5 secs Computing kpt #: 175 total cpu time spent up to now is 55.8 secs Computing kpt #: 176 total cpu time spent up to now is 56.1 secs Computing kpt #: 177 total cpu time spent up to now is 56.4 secs Computing kpt #: 178 total cpu time spent up to now is 56.7 secs Computing kpt #: 179 total cpu time spent up to now is 56.9 secs Computing kpt #: 180 total cpu time spent up to now is 57.2 secs Computing kpt #: 181 total cpu time spent up to now is 57.5 secs Computing kpt #: 182 total cpu time spent up to now is 57.8 secs Computing kpt #: 183 total cpu time spent up to now is 58.1 secs Computing kpt #: 184 total cpu time spent up to now is 58.4 secs Computing kpt #: 185 total cpu time spent up to now is 58.6 secs Computing kpt #: 186 total cpu time spent up to now is 58.9 secs Computing kpt #: 187 total cpu time spent up to now is 59.1 secs Computing kpt #: 188 total cpu time spent up to now is 59.4 secs Computing kpt #: 189 total cpu time spent up to now is 59.7 secs Computing kpt #: 190 total cpu time spent up to now is 59.9 secs Computing kpt #: 191 total cpu time spent up to now is 60.2 secs Computing kpt #: 192 total cpu time spent up to now is 60.4 secs Computing kpt #: 193 total cpu time spent up to now is 60.7 secs Computing kpt #: 194 total cpu time spent up to now is 61.0 secs Computing kpt #: 195 total cpu time spent up to now is 61.3 secs Computing kpt #: 196 total cpu time spent up to now is 61.5 secs Computing kpt #: 197 total cpu time spent up to now is 61.8 secs Computing kpt #: 198 total cpu time spent up to now is 62.1 secs Computing kpt #: 199 total cpu time spent up to now is 62.4 secs Computing kpt #: 200 total cpu time spent up to now is 62.7 secs Computing kpt #: 201 total cpu time spent up to now is 63.0 secs Computing kpt #: 202 total cpu time spent up to now is 63.3 secs Computing kpt #: 203 total cpu time spent up to now is 63.6 secs Computing kpt #: 204 total cpu time spent up to now is 63.9 secs Computing kpt #: 205 total cpu time spent up to now is 64.2 secs Computing kpt #: 206 total cpu time spent up to now is 64.5 secs Computing kpt #: 207 total cpu time spent up to now is 64.8 secs Computing kpt #: 208 total cpu time spent up to now is 65.1 secs Computing kpt #: 209 total cpu time spent up to now is 65.4 secs Computing kpt #: 210 total cpu time spent up to now is 65.7 secs Computing kpt #: 211 total cpu time spent up to now is 66.0 secs Computing kpt #: 212 total cpu time spent up to now is 66.2 secs Computing kpt #: 213 total cpu time spent up to now is 66.5 secs Computing kpt #: 214 total cpu time spent up to now is 66.8 secs Computing kpt #: 215 total cpu time spent up to now is 67.1 secs Computing kpt #: 216 total cpu time spent up to now is 67.4 secs Computing kpt #: 217 total cpu time spent up to now is 67.7 secs Computing kpt #: 218 total cpu time spent up to now is 68.0 secs Computing kpt #: 219 total cpu time spent up to now is 68.3 secs Computing kpt #: 220 total cpu time spent up to now is 68.6 secs Computing kpt #: 221 total cpu time spent up to now is 68.9 secs Computing kpt #: 222 total cpu time spent up to now is 69.2 secs Computing kpt #: 223 total cpu time spent up to now is 69.5 secs Computing kpt #: 224 total cpu time spent up to now is 69.8 secs Computing kpt #: 225 total cpu time spent up to now is 70.1 secs Computing kpt #: 226 total cpu time spent up to now is 70.4 secs Computing kpt #: 227 total cpu time spent up to now is 70.7 secs Computing kpt #: 228 total cpu time spent up to now is 71.0 secs Computing kpt #: 229 total cpu time spent up to now is 71.4 secs Computing kpt #: 230 total cpu time spent up to now is 71.7 secs Computing kpt #: 231 total cpu time spent up to now is 72.0 secs Computing kpt #: 232 total cpu time spent up to now is 72.3 secs Computing kpt #: 233 total cpu time spent up to now is 72.6 secs Computing kpt #: 234 total cpu time spent up to now is 72.9 secs Computing kpt #: 235 total cpu time spent up to now is 73.2 secs Computing kpt #: 236 total cpu time spent up to now is 73.5 secs Computing kpt #: 237 total cpu time spent up to now is 73.8 secs Computing kpt #: 238 total cpu time spent up to now is 74.1 secs Computing kpt #: 239 total cpu time spent up to now is 74.4 secs Computing kpt #: 240 total cpu time spent up to now is 74.7 secs Computing kpt #: 241 total cpu time spent up to now is 75.0 secs Computing kpt #: 242 total cpu time spent up to now is 75.4 secs Computing kpt #: 243 total cpu time spent up to now is 75.7 secs Computing kpt #: 244 total cpu time spent up to now is 76.0 secs Computing kpt #: 245 total cpu time spent up to now is 76.3 secs Computing kpt #: 246 total cpu time spent up to now is 76.6 secs Computing kpt #: 247 total cpu time spent up to now is 76.9 secs Computing kpt #: 248 total cpu time spent up to now is 77.1 secs Computing kpt #: 249 total cpu time spent up to now is 77.4 secs Computing kpt #: 250 total cpu time spent up to now is 77.7 secs Computing kpt #: 251 total cpu time spent up to now is 78.0 secs Computing kpt #: 252 total cpu time spent up to now is 78.3 secs Computing kpt #: 253 total cpu time spent up to now is 78.6 secs Computing kpt #: 254 total cpu time spent up to now is 78.8 secs Computing kpt #: 255 total cpu time spent up to now is 79.1 secs Computing kpt #: 256 total cpu time spent up to now is 79.4 secs Computing kpt #: 257 total cpu time spent up to now is 79.7 secs Computing kpt #: 258 total cpu time spent up to now is 80.0 secs Computing kpt #: 259 total cpu time spent up to now is 80.6 secs Computing kpt #: 260 total cpu time spent up to now is 80.8 secs Computing kpt #: 261 total cpu time spent up to now is 81.1 secs Computing kpt #: 262 total cpu time spent up to now is 81.4 secs Computing kpt #: 263 total cpu time spent up to now is 81.7 secs Computing kpt #: 264 total cpu time spent up to now is 82.0 secs Computing kpt #: 265 total cpu time spent up to now is 82.2 secs Computing kpt #: 266 total cpu time spent up to now is 82.5 secs Computing kpt #: 267 total cpu time spent up to now is 82.8 secs Computing kpt #: 268 total cpu time spent up to now is 83.1 secs Computing kpt #: 269 total cpu time spent up to now is 83.4 secs Computing kpt #: 270 total cpu time spent up to now is 83.6 secs Computing kpt #: 271 total cpu time spent up to now is 83.9 secs Computing kpt #: 272 total cpu time spent up to now is 84.1 secs Computing kpt #: 273 total cpu time spent up to now is 84.4 secs Computing kpt #: 274 total cpu time spent up to now is 84.6 secs Computing kpt #: 275 total cpu time spent up to now is 84.9 secs Computing kpt #: 276 total cpu time spent up to now is 85.1 secs Computing kpt #: 277 total cpu time spent up to now is 85.4 secs Computing kpt #: 278 total cpu time spent up to now is 85.6 secs ethr = 2.63E-08, avg # of iterations = 15.2 total cpu time spent up to now is 85.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -12.7212 -12.7212 -10.2765 -10.2765 -10.2765 -10.2765 -4.3628 -4.3628 -4.2168 -4.2168 -4.2168 -4.2168 -2.0402 -2.0402 -2.0402 -2.0402 -2.0203 -2.0203 -1.2889 -1.2889 -0.7179 -0.7179 -0.7179 -0.7179 2.8866 2.8866 4.5421 4.5421 4.6464 4.6464 4.6464 4.6464 4.8936 4.8936 4.8936 4.8936 4.9100 4.9100 10.9152 10.9152 11.8049 11.8049 11.8049 11.8049 12.1418 12.1418 k = 0.0000 0.0139-0.0000 ( 3199 PWs) bands (ev): -12.7205 -12.7205 -10.2773 -10.2773 -10.2764 -10.2764 -4.3674 -4.3674 -4.2168 -4.2168 -4.2168 -4.2168 -2.0403 -2.0403 -2.0403 -2.0403 -2.0205 -2.0205 -1.2860 -1.2860 -0.7174 -0.7174 -0.7128 -0.7128 2.8848 2.8848 4.5431 4.5431 4.6463 4.6463 4.6485 4.6485 4.8933 4.8933 4.8934 4.8934 4.9097 4.9097 10.9124 10.9124 11.8002 11.8002 11.8039 11.8039 12.1378 12.1378 k = 0.0000 0.0278-0.0000 ( 3207 PWs) bands (ev): -12.7184 -12.7184 -10.2797 -10.2797 -10.2764 -10.2764 -4.3812 -4.3812 -4.2169 -4.2169 -4.2169 -4.2169 -2.0405 -2.0405 -2.0404 -2.0404 -2.0209 -2.0209 -1.2774 -1.2774 -0.7159 -0.7159 -0.6972 -0.6972 2.8796 2.8796 4.5458 4.5458 4.6458 4.6458 4.6550 4.6550 4.8923 4.8923 4.8928 4.8928 4.9089 4.9089 10.9041 10.9041 11.7864 11.7864 11.8008 11.8008 12.1257 12.1257 k = 0.0000 0.0417-0.0000 ( 3207 PWs) bands (ev): -12.7148 -12.7148 -10.2837 -10.2837 -10.2763 -10.2763 -4.4037 -4.4037 -4.2171 -4.2171 -4.2170 -4.2170 -2.0409 -2.0409 -2.0407 -2.0407 -2.0216 -2.0216 -1.2640 -1.2640 -0.7135 -0.7135 -0.6710 -0.6710 2.8710 2.8710 4.5493 4.5493 4.6450 4.6450 4.6666 4.6666 4.8907 4.8907 4.8918 4.8918 4.9076 4.9076 10.8900 10.8900 11.7638 11.7638 11.7958 11.7958 12.1058 12.1058 k = 0.0000 0.0556-0.0000 ( 3211 PWs) bands (ev): -12.7099 -12.7099 -10.2892 -10.2892 -10.2761 -10.2761 -4.4342 -4.4342 -4.2173 -4.2173 -4.2171 -4.2171 -2.0415 -2.0415 -2.0410 -2.0410 -2.0227 -2.0227 -1.2471 -1.2471 -0.7101 -0.7101 -0.6334 -0.6334 2.8595 2.8595 4.5528 4.5528 4.6438 4.6438 4.6838 4.6838 4.8886 4.8886 4.8905 4.8905 4.9058 4.9058 10.8698 10.8698 11.7330 11.7330 11.7889 11.7889 12.0782 12.0782 k = 0.0000 0.0694-0.0000 ( 3207 PWs) bands (ev): -12.7035 -12.7035 -10.2964 -10.2964 -10.2759 -10.2759 -4.4718 -4.4718 -4.2176 -4.2176 -4.2173 -4.2173 -2.0423 -2.0423 -2.0415 -2.0415 -2.0239 -2.0239 -1.2280 -1.2280 -0.7058 -0.7058 -0.5843 -0.5843 2.8455 2.8455 4.5555 4.5555 4.6421 4.6421 4.7070 4.7070 4.8860 4.8860 4.8888 4.8888 4.9036 4.9036 10.8430 10.8430 11.6950 11.6950 11.7802 11.7802 12.0432 12.0432 k = 0.0000 0.0833-0.0000 ( 3199 PWs) bands (ev): -12.6958 -12.6958 -10.3051 -10.3051 -10.2757 -10.2757 -4.5157 -4.5157 -4.2180 -4.2180 -4.2175 -4.2175 -2.0433 -2.0433 -2.0420 -2.0420 -2.0253 -2.0253 -1.2079 -1.2079 -0.7006 -0.7006 -0.5234 -0.5234 2.8295 2.8295 4.5569 4.5569 4.6399 4.6399 4.7360 4.7360 4.8831 4.8831 4.8868 4.8868 4.9012 4.9012 10.8088 10.8088 11.6510 11.6510 11.7697 11.7697 12.0010 12.0010 k = 0.0000 0.0972-0.0000 ( 3203 PWs) bands (ev): -12.6867 -12.6867 -10.3153 -10.3153 -10.2754 -10.2754 -4.5649 -4.5649 -4.2184 -4.2184 -4.2177 -4.2177 -2.0446 -2.0446 -2.0426 -2.0426 -2.0268 -2.0268 -1.1879 -1.1879 -0.6945 -0.6945 -0.4510 -0.4510 2.8120 2.8120 4.5570 4.5570 4.6371 4.6371 4.7703 4.7703 4.8800 4.8800 4.8845 4.8845 4.8985 4.8985 10.7665 10.7665 11.6024 11.6024 11.7576 11.7576 11.9520 11.9520 k = 0.0000 0.1111-0.0000 ( 3203 PWs) bands (ev): -12.6763 -12.6763 -10.3271 -10.3271 -10.2751 -10.2751 -4.6183 -4.6183 -4.2189 -4.2189 -4.2180 -4.2180 -2.0462 -2.0462 -2.0433 -2.0433 -2.0285 -2.0285 -1.1684 -1.1684 -0.6876 -0.6876 -0.3678 -0.3678 2.7937 2.7937 4.5557 4.5557 4.6335 4.6335 4.8092 4.8092 4.8769 4.8769 4.8822 4.8822 4.8957 4.8957 10.7152 10.7152 11.5507 11.5507 11.7440 11.7440 11.8964 11.8964 k = 0.0000 0.1250-0.0000 ( 3207 PWs) bands (ev): -12.6646 -12.6646 -10.3403 -10.3403 -10.2747 -10.2747 -4.6749 -4.6749 -4.2195 -4.2195 -4.2183 -4.2183 -2.0481 -2.0481 -2.0440 -2.0440 -2.0301 -2.0301 -1.1498 -1.1498 -0.6800 -0.6800 -0.2747 -0.2747 2.7752 2.7752 4.5533 4.5533 4.6290 4.6290 4.8509 4.8509 4.8752 4.8752 4.8797 4.8797 4.8928 4.8928 10.6539 10.6539 11.4976 11.4976 11.7291 11.7291 11.8345 11.8345 k = 0.0000 0.1389-0.0000 ( 3199 PWs) bands (ev): -12.6517 -12.6517 -10.3549 -10.3549 -10.2743 -10.2743 -4.7340 -4.7340 -4.2200 -4.2200 -4.2186 -4.2186 -2.0503 -2.0503 -2.0447 -2.0447 -2.0317 -2.0317 -1.1322 -1.1322 -0.6717 -0.6717 -0.1729 -0.1729 2.7573 2.7573 4.5496 4.5496 4.6237 4.6237 4.8679 4.8679 4.8774 4.8774 4.8898 4.8898 4.9019 4.9019 10.5819 10.5819 11.4445 11.4445 11.7130 11.7130 11.7666 11.7666 k = 0.0000 0.1528-0.0000 ( 3199 PWs) bands (ev): -12.6375 -12.6375 -10.3710 -10.3710 -10.2739 -10.2739 -4.7946 -4.7946 -4.2207 -4.2207 -4.2190 -4.2190 -2.0528 -2.0528 -2.0455 -2.0455 -2.0332 -2.0332 -1.1155 -1.1155 -0.6628 -0.6628 -0.0638 -0.0638 2.7406 2.7406 4.5447 4.5447 4.6173 4.6173 4.8660 4.8660 4.8752 4.8752 4.8869 4.8869 4.9506 4.9506 10.4985 10.4985 11.3928 11.3928 11.6931 11.6931 11.6960 11.6960 k = 0.0000 0.1667-0.0000 ( 3206 PWs) bands (ev): -12.6223 -12.6223 -10.3884 -10.3884 -10.2735 -10.2735 -4.8562 -4.8562 -4.2213 -4.2213 -4.2194 -4.2194 -2.0557 -2.0557 -2.0463 -2.0463 -2.0346 -2.0346 -1.0995 -1.0995 -0.6533 -0.6533 0.0512 0.0512 2.7259 2.7259 4.5386 4.5386 4.6099 4.6099 4.8637 4.8637 4.8731 4.8731 4.8841 4.8841 5.0025 5.0025 10.4038 10.4038 11.3432 11.3432 11.6144 11.6144 11.6782 11.6782 k = 0.0000 0.1806-0.0000 ( 3198 PWs) bands (ev): -12.6059 -12.6059 -10.4070 -10.4070 -10.2730 -10.2730 -4.9179 -4.9179 -4.2221 -4.2221 -4.2198 -4.2198 -2.0588 -2.0588 -2.0471 -2.0471 -2.0359 -2.0359 -1.0842 -1.0842 -0.6433 -0.6433 0.1708 0.1708 2.7141 2.7141 4.5314 4.5314 4.6014 4.6014 4.8618 4.8618 4.8712 4.8712 4.8817 4.8817 5.0562 5.0562 10.2978 10.2978 11.2962 11.2962 11.5310 11.5310 11.6597 11.6597 k = 0.0000 0.1944-0.0000 ( 3210 PWs) bands (ev): -12.5884 -12.5884 -10.4269 -10.4269 -10.2726 -10.2726 -4.9794 -4.9794 -4.2228 -4.2228 -4.2202 -4.2202 -2.0622 -2.0622 -2.0479 -2.0479 -2.0372 -2.0372 -1.0694 -1.0694 -0.6329 -0.6329 0.2933 0.2933 2.7061 2.7061 4.5230 4.5230 4.5919 4.5919 4.8604 4.8604 4.8691 4.8691 4.8799 4.8799 5.1113 5.1113 10.1813 10.1813 11.2517 11.2517 11.4439 11.4439 11.6408 11.6408 k = 0.0000 0.2083-0.0000 ( 3206 PWs) bands (ev): -12.5701 -12.5701 -10.4478 -10.4478 -10.2721 -10.2721 -5.0400 -5.0400 -4.2236 -4.2236 -4.2207 -4.2207 -2.0657 -2.0657 -2.0488 -2.0488 -2.0384 -2.0384 -1.0552 -1.0552 -0.6221 -0.6221 0.4173 0.4173 2.7031 2.7031 4.5136 4.5136 4.5813 4.5813 4.8596 4.8596 4.8667 4.8667 4.8789 4.8789 5.1672 5.1672 10.0551 10.0551 11.2086 11.2086 11.3547 11.3547 11.6216 11.6216 k = 0.0000 0.2222-0.0000 ( 3206 PWs) bands (ev): -12.5508 -12.5508 -10.4698 -10.4698 -10.2716 -10.2716 -5.0995 -5.0995 -4.2243 -4.2243 -4.2211 -4.2211 -2.0694 -2.0694 -2.0496 -2.0496 -2.0395 -2.0395 -1.0413 -1.0413 -0.6111 -0.6111 0.5411 0.5411 2.7062 2.7062 4.5032 4.5032 4.5698 4.5698 4.8594 4.8594 4.8639 4.8639 4.8789 4.8789 5.2233 5.2233 9.9203 9.9203 11.1637 11.1637 11.2670 11.2670 11.6023 11.6023 k = 0.0000 0.2361-0.0000 ( 3202 PWs) bands (ev): -12.5308 -12.5308 -10.4927 -10.4927 -10.2710 -10.2710 -5.1573 -5.1573 -4.2251 -4.2251 -4.2216 -4.2216 -2.0731 -2.0731 -2.0503 -2.0503 -2.0406 -2.0406 -1.0278 -1.0278 -0.5999 -0.5999 0.6629 0.6629 2.7169 2.7169 4.4920 4.4920 4.5576 4.5576 4.8598 4.8598 4.8608 4.8608 4.8797 4.8797 5.2791 5.2791 9.7781 9.7781 11.1067 11.1067 11.1917 11.1917 11.5831 11.5831 k = 0.0000 0.2500-0.0000 ( 3202 PWs) bands (ev): -12.5100 -12.5100 -10.5164 -10.5164 -10.2705 -10.2705 -5.2133 -5.2133 -4.2259 -4.2259 -4.2220 -4.2220 -2.0769 -2.0769 -2.0511 -2.0511 -2.0416 -2.0416 -1.0147 -1.0147 -0.5886 -0.5886 0.7808 0.7808 2.7366 2.7366 4.4800 4.4800 4.5447 4.5447 4.8575 4.8575 4.8607 4.8607 4.8812 4.8812 5.3340 5.3340 9.6297 9.6297 11.0267 11.0267 11.1404 11.1404 11.5640 11.5640 k = 0.0000 0.2639-0.0000 ( 3202 PWs) bands (ev): -12.4888 -12.4888 -10.5408 -10.5408 -10.2700 -10.2700 -5.2672 -5.2672 -4.2267 -4.2267 -4.2225 -4.2225 -2.0807 -2.0807 -2.0518 -2.0518 -2.0426 -2.0426 -1.0019 -1.0019 -0.5773 -0.5773 0.8928 0.8928 2.7670 2.7670 4.4674 4.4674 4.5313 4.5313 4.8541 4.8541 4.8622 4.8622 4.8832 4.8832 5.3873 5.3873 9.4763 9.4763 10.9330 10.9330 11.1041 11.1041 11.5454 11.5454 k = 0.0000 0.2778-0.0000 ( 3202 PWs) bands (ev): -12.4670 -12.4670 -10.5657 -10.5657 -10.2695 -10.2695 -5.3186 -5.3186 -4.2275 -4.2275 -4.2229 -4.2229 -2.0844 -2.0844 -2.0524 -2.0524 -2.0436 -2.0436 -0.9895 -0.9895 -0.5661 -0.5661 0.9971 0.9971 2.8097 2.8097 4.4544 4.4544 4.5176 4.5176 4.8507 4.8507 4.8641 4.8641 4.8858 4.8858 5.4382 5.4382 9.3194 9.3194 10.8350 10.8350 11.0742 11.0742 11.5272 11.5272 k = 0.0000 0.2917-0.0000 ( 3194 PWs) bands (ev): -12.4450 -12.4450 -10.5909 -10.5909 -10.2690 -10.2690 -5.3676 -5.3676 -4.2283 -4.2283 -4.2234 -4.2234 -2.0881 -2.0881 -2.0531 -2.0531 -2.0445 -2.0445 -0.9776 -0.9776 -0.5550 -0.5550 1.0918 1.0918 2.8660 2.8660 4.4412 4.4412 4.5037 4.5037 4.8474 4.8474 4.8664 4.8664 4.8886 4.8886 5.4860 5.4860 9.1603 9.1603 10.7361 10.7361 11.0479 11.0479 11.5097 11.5097 k = 0.0000 0.3056-0.0000 ( 3198 PWs) bands (ev): -12.4228 -12.4228 -10.6162 -10.6162 -10.2685 -10.2685 -5.4138 -5.4138 -4.2291 -4.2291 -4.2239 -4.2239 -2.0917 -2.0917 -2.0537 -2.0537 -2.0454 -2.0454 -0.9661 -0.9661 -0.5442 -0.5442 1.1756 1.1756 2.9370 2.9370 4.4278 4.4278 4.4898 4.4898 4.8440 4.8440 4.8690 4.8690 4.8917 4.8917 5.5297 5.5297 9.0003 9.0003 10.6378 10.6378 11.0243 11.0243 11.4929 11.4929 k = 0.0000 0.3194-0.0000 ( 3198 PWs) bands (ev): -12.4007 -12.4007 -10.6416 -10.6416 -10.2680 -10.2680 -5.4572 -5.4572 -4.2298 -4.2298 -4.2243 -4.2243 -2.0952 -2.0952 -2.0542 -2.0542 -2.0462 -2.0462 -0.9550 -0.9550 -0.5337 -0.5337 1.2479 1.2479 3.0230 3.0230 4.4146 4.4146 4.4760 4.4760 4.8408 4.8408 4.8718 4.8718 4.8950 4.8950 5.5681 5.5681 8.8411 8.8411 10.5414 10.5414 11.0028 11.0028 11.4769 11.4769 k = 0.0000 0.3333-0.0000 ( 3214 PWs) bands (ev): -12.3788 -12.3788 -10.6666 -10.6666 -10.2675 -10.2675 -5.4976 -5.4976 -4.2305 -4.2305 -4.2247 -4.2247 -2.0985 -2.0985 -2.0547 -2.0547 -2.0470 -2.0470 -0.9446 -0.9446 -0.5236 -0.5236 1.3087 1.3087 3.1237 3.1237 4.4015 4.4015 4.4626 4.4626 4.8377 4.8377 4.8747 4.8747 4.8983 4.8983 5.5999 5.5999 8.6843 8.6843 10.4477 10.4477 10.9832 10.9832 11.4618 11.4618 k = 0.0000 0.3472-0.0000 ( 3190 PWs) bands (ev): -12.3572 -12.3572 -10.6912 -10.6912 -10.2671 -10.2671 -5.5350 -5.5350 -4.2312 -4.2312 -4.2251 -4.2251 -2.1016 -2.1016 -2.0552 -2.0552 -2.0478 -2.0478 -0.9347 -0.9347 -0.5140 -0.5140 1.3585 1.3585 3.2380 3.2380 4.3889 4.3889 4.4496 4.4496 4.8348 4.8348 4.8777 4.8777 4.9016 4.9016 5.6237 5.6237 8.5317 8.5317 10.3575 10.3575 10.9655 10.9655 11.4477 11.4477 k = 0.0000 0.3611-0.0000 ( 3202 PWs) bands (ev): -12.3363 -12.3363 -10.7150 -10.7150 -10.2667 -10.2667 -5.5694 -5.5694 -4.2318 -4.2318 -4.2255 -4.2255 -2.1046 -2.1046 -2.0556 -2.0556 -2.0485 -2.0485 -0.9255 -0.9255 -0.5049 -0.5049 1.3985 1.3985 3.3643 3.3643 4.3769 4.3769 4.4372 4.4372 4.8320 4.8320 4.8807 4.8807 4.9049 4.9049 5.6379 5.6379 8.3853 8.3853 10.2716 10.2716 10.9495 10.9495 11.4346 11.4346 k = 0.0000 0.3750-0.0000 ( 3202 PWs) bands (ev): -12.3163 -12.3163 -10.7378 -10.7378 -10.2663 -10.2663 -5.6005 -5.6005 -4.2324 -4.2324 -4.2258 -4.2258 -2.1073 -2.1073 -2.0559 -2.0559 -2.0491 -2.0491 -0.9169 -0.9169 -0.4964 -0.4964 1.4300 1.4300 3.5007 3.5007 4.3655 4.3655 4.4256 4.4256 4.8295 4.8295 4.8836 4.8836 4.9080 4.9080 5.6405 5.6405 8.2472 8.2472 10.1907 10.1907 10.9352 10.9352 11.4227 11.4227 k = 0.0000 0.3889-0.0000 ( 3210 PWs) bands (ev): -12.2974 -12.2974 -10.7593 -10.7593 -10.2659 -10.2659 -5.6285 -5.6285 -4.2330 -4.2330 -4.2261 -4.2261 -2.1097 -2.1097 -2.0562 -2.0562 -2.0497 -2.0497 -0.9092 -0.9092 -0.4887 -0.4887 1.4544 1.4544 3.6453 3.6453 4.3550 4.3550 4.4149 4.4149 4.8271 4.8271 4.8864 4.8864 4.9110 4.9110 5.6299 5.6299 8.1196 8.1196 10.1157 10.1157 10.9224 10.9224 11.4119 11.4119 k = 0.0000 0.4028-0.0000 ( 3218 PWs) bands (ev): -12.2799 -12.2799 -10.7792 -10.7792 -10.2656 -10.2656 -5.6532 -5.6532 -4.2335 -4.2335 -4.2264 -4.2264 -2.1120 -2.1120 -2.0565 -2.0565 -2.0502 -2.0502 -0.9022 -0.9022 -0.4817 -0.4817 1.4731 1.4731 3.7958 3.7958 4.3454 4.3454 4.4051 4.4051 4.8250 4.8250 4.8890 4.8890 4.9137 4.9137 5.6043 5.6043 8.0046 8.0046 10.0471 10.0471 10.9112 10.9112 11.4022 11.4022 k = 0.0000 0.4167-0.0000 ( 3210 PWs) bands (ev): -12.2640 -12.2640 -10.7972 -10.7972 -10.2653 -10.2653 -5.6747 -5.6747 -4.2339 -4.2339 -4.2267 -4.2267 -2.1139 -2.1139 -2.0567 -2.0567 -2.0507 -2.0507 -0.8960 -0.8960 -0.4755 -0.4755 1.4872 1.4872 3.9501 3.9501 4.3369 4.3369 4.3964 4.3964 4.8232 4.8232 4.8913 4.8913 4.9162 4.9162 5.5626 5.5626 7.9039 7.9039 9.9858 9.9858 10.9016 10.9016 11.3939 11.3939 k = 0.0000 0.4306-0.0000 ( 3210 PWs) bands (ev): -12.2500 -12.2500 -10.8131 -10.8131 -10.2651 -10.2651 -5.6929 -5.6929 -4.2343 -4.2343 -4.2269 -4.2269 -2.1156 -2.1156 -2.0569 -2.0569 -2.0511 -2.0511 -0.8907 -0.8907 -0.4702 -0.4702 1.4976 1.4976 4.1061 4.1061 4.3295 4.3295 4.3889 4.3889 4.8216 4.8216 4.8933 4.8933 4.9183 4.9183 5.5043 5.5043 7.8188 7.8188 9.9325 9.9325 10.8935 10.8935 11.3867 11.3867 k = 0.0000 0.4444-0.0000 ( 3206 PWs) bands (ev): -12.2381 -12.2381 -10.8264 -10.8264 -10.2649 -10.2649 -5.7078 -5.7078 -4.2346 -4.2346 -4.2271 -4.2271 -2.1170 -2.1170 -2.0571 -2.0571 -2.0514 -2.0514 -0.8864 -0.8864 -0.4658 -0.4658 1.5052 1.5052 4.2609 4.2609 4.3234 4.3234 4.3827 4.3827 4.8203 4.8203 4.8951 4.8951 4.9201 4.9201 5.4304 5.4304 7.7500 7.7500 9.8878 9.8878 10.8869 10.8869 11.3809 11.3809 k = 0.0000 0.4583-0.0000 ( 3218 PWs) bands (ev): -12.2286 -12.2286 -10.8371 -10.8371 -10.2647 -10.2647 -5.7195 -5.7195 -4.2348 -4.2348 -4.2272 -4.2272 -2.1180 -2.1180 -2.0572 -2.0572 -2.0516 -2.0516 -0.8829 -0.8829 -0.4623 -0.4623 1.5105 1.5105 4.3184 4.3184 4.3778 4.3778 4.4113 4.4113 4.8192 4.8192 4.8964 4.8964 4.9215 4.9215 5.3433 5.3433 7.6974 7.6974 9.8523 9.8523 10.8817 10.8817 11.3763 11.3763 k = 0.0000 0.4722-0.0000 ( 3218 PWs) bands (ev): -12.2217 -12.2217 -10.8450 -10.8450 -10.2646 -10.2646 -5.7277 -5.7277 -4.2350 -4.2350 -4.2273 -4.2273 -2.1188 -2.1188 -2.0573 -2.0573 -2.0518 -2.0518 -0.8805 -0.8805 -0.4598 -0.4598 1.5140 1.5140 4.3149 4.3149 4.3742 4.3742 4.5502 4.5502 4.8185 4.8185 4.8974 4.8974 4.9226 4.9226 5.2492 5.2492 7.6606 7.6606 9.8265 9.8265 10.8781 10.8781 11.3730 11.3730 k = 0.0000 0.4861-0.0000 ( 3218 PWs) bands (ev): -12.2175 -12.2175 -10.8497 -10.8497 -10.2646 -10.2646 -5.7327 -5.7327 -4.2351 -4.2351 -4.2274 -4.2274 -2.1193 -2.1193 -2.0573 -2.0573 -2.0519 -2.0519 -0.8790 -0.8790 -0.4583 -0.4583 1.5160 1.5160 4.3128 4.3128 4.3721 4.3721 4.6629 4.6629 4.8180 4.8180 4.8980 4.8980 4.9232 4.9232 5.1633 5.1633 7.6389 7.6389 9.8109 9.8109 10.8759 10.8759 11.3710 11.3710 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.2161 -12.2161 -10.8513 -10.8513 -10.2645 -10.2645 -5.7344 -5.7344 -4.2351 -4.2351 -4.2274 -4.2274 -2.1194 -2.1194 -2.0574 -2.0574 -2.0520 -2.0520 -0.8785 -0.8785 -0.4578 -0.4578 1.5166 1.5166 4.3121 4.3121 4.3714 4.3714 4.7119 4.7119 4.8179 4.8179 4.8982 4.8982 4.9234 4.9234 5.1233 5.1233 7.6317 7.6317 9.8057 9.8057 10.8752 10.8752 11.3703 11.3703 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.2161 -12.2161 -10.8513 -10.8513 -10.2645 -10.2645 -5.7344 -5.7344 -4.2351 -4.2351 -4.2274 -4.2274 -2.1194 -2.1194 -2.0574 -2.0574 -2.0520 -2.0520 -0.8785 -0.8785 -0.4578 -0.4578 1.5166 1.5166 4.3121 4.3121 4.3714 4.3714 4.7119 4.7119 4.8179 4.8179 4.8982 4.8982 4.9234 4.9234 5.1233 5.1233 7.6317 7.6317 9.8057 9.8057 10.8752 10.8752 11.3703 11.3703 k = 0.0139 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.2153 -12.2153 -10.8512 -10.8512 -10.2651 -10.2651 -5.7380 -5.7380 -4.2351 -4.2351 -4.2274 -4.2274 -2.1192 -2.1192 -2.0572 -2.0572 -2.0520 -2.0520 -0.8754 -0.8754 -0.4548 -0.4548 1.5169 1.5169 4.3105 4.3105 4.3696 4.3696 4.7111 4.7111 4.8206 4.8206 4.8978 4.8978 4.9230 4.9230 5.1248 5.1248 7.6303 7.6303 9.8074 9.8074 10.8720 10.8720 11.3669 11.3669 k = 0.0278 0.5000-0.0000 ( 3224 PWs) bands (ev): -12.2128 -12.2128 -10.8511 -10.8511 -10.2669 -10.2669 -5.7488 -5.7488 -4.2350 -4.2350 -4.2272 -4.2272 -2.1184 -2.1184 -2.0566 -2.0566 -2.0520 -2.0520 -0.8663 -0.8663 -0.4455 -0.4455 1.5177 1.5177 4.3048 4.3048 4.3653 4.3653 4.7085 4.7085 4.8284 4.8284 4.8967 4.8967 4.9217 4.9217 5.1294 5.1294 7.6263 7.6263 9.8123 9.8123 10.8624 10.8624 11.3569 11.3569 k = 0.0417 0.5000-0.0000 ( 3222 PWs) bands (ev): -12.2088 -12.2088 -10.8509 -10.8509 -10.2699 -10.2699 -5.7666 -5.7666 -4.2349 -4.2349 -4.2268 -4.2268 -2.1172 -2.1172 -2.0557 -2.0557 -2.0520 -2.0520 -0.8521 -0.8521 -0.4294 -0.4294 1.5190 1.5190 4.2934 4.2934 4.3610 4.3610 4.7041 4.7041 4.8406 4.8406 4.8949 4.8949 4.9198 4.9198 5.1370 5.1370 7.6195 7.6195 9.8204 9.8204 10.8461 10.8461 11.3407 11.3407 k = 0.0556 0.5000-0.0000 ( 3222 PWs) bands (ev): -12.2031 -12.2031 -10.8506 -10.8506 -10.2741 -10.2741 -5.7909 -5.7909 -4.2348 -4.2348 -4.2264 -4.2264 -2.1156 -2.1156 -2.0544 -2.0544 -2.0520 -2.0520 -0.8341 -0.8341 -0.4054 -0.4054 1.5209 1.5209 4.2751 4.2751 4.3590 4.3590 4.6977 4.6977 4.8562 4.8562 4.8923 4.8923 4.9176 4.9176 5.1475 5.1475 7.6101 7.6101 9.8313 9.8313 10.8229 10.8229 11.3190 11.3190 k = 0.0694 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.1958 -12.1958 -10.8502 -10.8502 -10.2795 -10.2795 -5.8214 -5.8214 -4.2346 -4.2346 -4.2258 -4.2258 -2.1136 -2.1136 -2.0529 -2.0529 -2.0521 -2.0521 -0.8137 -0.8137 -0.3722 -0.3722 1.5233 1.5233 4.2505 4.2505 4.3595 4.3595 4.6891 4.6891 4.8743 4.8743 4.8889 4.8889 4.9155 4.9155 5.1607 5.1607 7.5980 7.5980 9.8446 9.8446 10.7924 10.7924 11.2929 11.2929 k = 0.0833 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.1869 -12.1869 -10.8497 -10.8497 -10.2862 -10.2862 -5.8575 -5.8575 -4.2344 -4.2344 -4.2251 -4.2251 -2.1115 -2.1115 -2.0522 -2.0522 -2.0510 -2.0510 -0.7928 -0.7928 -0.3288 -0.3288 1.5262 1.5262 4.2210 4.2210 4.3622 4.3622 4.6780 4.6780 4.8842 4.8842 4.8943 4.8943 4.9143 4.9143 5.1765 5.1765 7.5834 7.5834 9.8597 9.8597 10.7543 10.7543 11.2635 11.2635 k = 0.0972 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.1765 -12.1765 -10.8492 -10.8492 -10.2940 -10.2940 -5.8987 -5.8987 -4.2343 -4.2343 -4.2243 -4.2243 -2.1091 -2.1091 -2.0523 -2.0523 -2.0490 -2.0490 -0.7726 -0.7726 -0.2741 -0.2741 1.5297 1.5297 4.1881 4.1881 4.3664 4.3664 4.6643 4.6643 4.8783 4.8783 4.9139 4.9139 4.9160 4.9160 5.1944 5.1944 7.5663 7.5663 9.8758 9.8758 10.7086 10.7086 11.2319 11.2319 k = 0.1111 0.5000-0.0000 ( 3226 PWs) bands (ev): -12.1645 -12.1645 -10.8485 -10.8485 -10.3031 -10.3031 -5.9441 -5.9441 -4.2341 -4.2341 -4.2234 -4.2234 -2.1067 -2.1067 -2.0524 -2.0524 -2.0468 -2.0468 -0.7542 -0.7542 -0.2078 -0.2078 1.5336 1.5336 4.1526 4.1526 4.3718 4.3718 4.6480 4.6480 4.8709 4.8709 4.9161 4.9161 4.9376 4.9376 5.2143 5.2143 7.5468 7.5468 9.8914 9.8914 10.6560 10.6560 11.1994 11.1994 k = 0.1250 0.5000-0.0000 ( 3230 PWs) bands (ev): -12.1510 -12.1510 -10.8478 -10.8478 -10.3134 -10.3134 -5.9933 -5.9933 -4.2340 -4.2340 -4.2224 -4.2224 -2.1042 -2.1042 -2.0525 -2.0525 -2.0445 -2.0445 -0.7379 -0.7379 -0.1302 -0.1302 1.5381 1.5381 4.1152 4.1152 4.3782 4.3782 4.6289 4.6289 4.8623 4.8623 4.9198 4.9198 4.9604 4.9604 5.2359 5.2359 7.5249 7.5249 9.9046 9.9046 10.5979 10.5979 11.1667 11.1667 k = 0.1389 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.1360 -12.1360 -10.8471 -10.8471 -10.3249 -10.3249 -6.0455 -6.0455 -4.2339 -4.2339 -4.2213 -4.2213 -2.1017 -2.1017 -2.0527 -2.0527 -2.0421 -2.0421 -0.7238 -0.7238 -0.0420 -0.0420 1.5431 1.5431 4.0765 4.0765 4.3854 4.3854 4.6072 4.6072 4.8525 4.8525 4.9255 4.9255 4.9838 4.9838 5.2586 5.2586 7.5007 7.5007 9.9121 9.9121 10.5372 10.5372 11.1346 11.1346 k = 0.1528 0.5000-0.0000 ( 3220 PWs) bands (ev): -12.1196 -12.1196 -10.8463 -10.8463 -10.3376 -10.3376 -6.1000 -6.1000 -4.2338 -4.2338 -4.2202 -4.2202 -2.0992 -2.0992 -2.0529 -2.0529 -2.0396 -2.0396 -0.7115 -0.7115 0.0560 0.0560 1.5486 1.5486 4.0368 4.0368 4.3933 4.3933 4.5831 4.5831 4.8418 4.8418 4.9331 4.9331 5.0079 5.0079 5.2824 5.2824 7.4744 7.4744 9.9092 9.9092 10.4787 10.4787 11.1034 11.1034 k = 0.1667 0.5000-0.0000 ( 3220 PWs) bands (ev): -12.1017 -12.1017 -10.8454 -10.8454 -10.3516 -10.3516 -6.1564 -6.1564 -4.2337 -4.2337 -4.2190 -4.2190 -2.0968 -2.0968 -2.0531 -2.0531 -2.0371 -2.0371 -0.7009 -0.7009 0.1627 0.1627 1.5546 1.5546 3.9965 3.9965 4.4019 4.4019 4.5565 4.5565 4.8303 4.8303 4.9427 4.9427 5.0325 5.0325 5.3067 5.3067 7.4460 7.4460 9.8894 9.8894 10.4290 10.4290 11.0732 11.0732 k = 0.1806 0.5000-0.0000 ( 3224 PWs) bands (ev): -12.0825 -12.0825 -10.8445 -10.8445 -10.3668 -10.3668 -6.2139 -6.2139 -4.2336 -4.2336 -4.2178 -4.2178 -2.0943 -2.0943 -2.0534 -2.0534 -2.0345 -2.0345 -0.6916 -0.6916 0.2771 0.2771 1.5611 1.5611 3.9559 3.9559 4.4108 4.4108 4.5279 4.5279 4.8181 4.8181 4.9543 4.9543 5.0579 5.0579 5.3315 5.3315 7.4157 7.4157 9.8462 9.8462 10.3949 10.3949 11.0441 11.0441 k = 0.1944 0.5000-0.0000 ( 3226 PWs) bands (ev): -12.0619 -12.0619 -10.8436 -10.8436 -10.3832 -10.3832 -6.2721 -6.2721 -4.2336 -4.2336 -4.2166 -4.2166 -2.0919 -2.0919 -2.0537 -2.0537 -2.0319 -2.0319 -0.6834 -0.6834 0.3983 0.3983 1.5680 1.5680 3.9152 3.9152 4.4200 4.4200 4.4974 4.4974 4.8053 4.8053 4.9680 4.9680 5.0839 5.0839 5.3563 5.3563 7.3835 7.3835 9.7770 9.7770 10.3793 10.3793 11.0161 11.0161 k = 0.2083 0.5000-0.0000 ( 3226 PWs) bands (ev): -12.0401 -12.0401 -10.8426 -10.8426 -10.4008 -10.4008 -6.3305 -6.3305 -4.2336 -4.2336 -4.2154 -4.2154 -2.0896 -2.0896 -2.0540 -2.0540 -2.0294 -2.0294 -0.6759 -0.6759 0.5254 0.5254 1.5754 1.5754 3.8747 3.8747 4.4285 4.4285 4.4662 4.4662 4.7920 4.7920 4.9838 4.9838 5.1106 5.1106 5.3810 5.3810 7.3496 7.3496 9.6844 9.6844 10.3799 10.3799 10.9892 10.9892 k = 0.2222 0.5000-0.0000 ( 3214 PWs) bands (ev): -12.0171 -12.0171 -10.8416 -10.8416 -10.4196 -10.4196 -6.3885 -6.3885 -4.2335 -4.2335 -4.2142 -4.2142 -2.0874 -2.0874 -2.0544 -2.0544 -2.0269 -2.0269 -0.6691 -0.6691 0.6575 0.6575 1.5832 1.5832 3.8344 3.8344 4.4233 4.4233 4.4472 4.4472 4.7784 4.7784 5.0019 5.0019 5.1380 5.1380 5.4055 5.4055 7.3141 7.3141 9.5734 9.5734 10.3922 10.3922 10.9634 10.9634 k = 0.2361 0.5000-0.0000 ( 3214 PWs) bands (ev): -11.9930 -11.9930 -10.8406 -10.8406 -10.4395 -10.4395 -6.4458 -6.4458 -4.2335 -4.2335 -4.2130 -4.2130 -2.0852 -2.0852 -2.0547 -2.0547 -2.0243 -2.0243 -0.6629 -0.6629 0.7938 0.7938 1.5915 1.5915 3.7946 3.7946 4.3909 4.3909 4.4539 4.4539 4.7645 4.7645 5.0224 5.0224 5.1661 5.1661 5.4295 5.4295 7.2772 7.2772 9.4485 9.4485 10.4117 10.4117 10.9386 10.9386 k = 0.2500 0.5000-0.0000 ( 3196 PWs) bands (ev): -11.9678 -11.9678 -10.8396 -10.8396 -10.4605 -10.4605 -6.5019 -6.5019 -4.2335 -4.2335 -4.2118 -4.2118 -2.0831 -2.0831 -2.0551 -2.0551 -2.0219 -2.0219 -0.6571 -0.6571 0.9335 0.9335 1.6002 1.6002 3.7555 3.7555 4.3539 4.3539 4.4639 4.4639 4.7506 4.7506 5.0454 5.0454 5.1948 5.1948 5.4530 5.4530 7.2390 7.2390 9.3135 9.3135 10.4352 10.4352 10.9148 10.9148 k = 0.2639 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.9417 -11.9417 -10.8386 -10.8386 -10.4825 -10.4825 -6.5566 -6.5566 -4.2335 -4.2335 -4.2106 -4.2106 -2.0811 -2.0811 -2.0554 -2.0554 -2.0195 -2.0195 -0.6517 -0.6517 1.0758 1.0758 1.6094 1.6094 3.7172 3.7172 4.3149 4.3149 4.4743 4.4743 4.7366 4.7366 5.0711 5.0711 5.2240 5.2240 5.4757 5.4757 7.1995 7.1995 9.1706 9.1706 10.4606 10.4606 10.8919 10.8919 k = 0.2778 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.9148 -11.9148 -10.8376 -10.8376 -10.5054 -10.5054 -6.6095 -6.6095 -4.2335 -4.2335 -4.2094 -4.2094 -2.0792 -2.0792 -2.0558 -2.0558 -2.0171 -2.0171 -0.6466 -0.6466 1.2197 1.2197 1.6192 1.6192 3.6799 3.6799 4.2743 4.2743 4.4848 4.4848 4.7227 4.7227 5.0997 5.0997 5.2537 5.2537 5.4978 5.4978 7.1591 7.1591 9.0218 9.0218 10.4863 10.4863 10.8702 10.8702 k = 0.2917 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.8871 -11.8871 -10.8367 -10.8367 -10.5292 -10.5292 -6.6603 -6.6603 -4.2335 -4.2335 -4.2083 -4.2083 -2.0774 -2.0774 -2.0561 -2.0561 -2.0148 -2.0148 -0.6418 -0.6418 1.3638 1.3638 1.6305 1.6305 3.6437 3.6437 4.2323 4.2323 4.4953 4.4953 4.7090 4.7090 5.1315 5.1315 5.2838 5.2838 5.5191 5.5191 7.1177 7.1177 8.8687 8.8687 10.5113 10.5113 10.8495 10.8495 k = 0.3056 0.5000-0.0000 ( 3228 PWs) bands (ev): -11.8589 -11.8589 -10.8357 -10.8357 -10.5538 -10.5538 -6.7088 -6.7088 -4.2335 -4.2335 -4.2072 -4.2072 -2.0758 -2.0758 -2.0564 -2.0564 -2.0125 -2.0125 -0.6373 -0.6373 1.5037 1.5037 1.6467 1.6467 3.6088 3.6088 4.1887 4.1887 4.5056 4.5056 4.6956 4.6956 5.1667 5.1667 5.3140 5.3140 5.5396 5.5396 7.0756 7.0756 8.7123 8.7123 10.5347 10.5347 10.8299 10.8299 k = 0.3194 0.5000-0.0000 ( 3226 PWs) bands (ev): -11.8303 -11.8303 -10.8349 -10.8349 -10.5789 -10.5789 -6.7547 -6.7547 -4.2336 -4.2336 -4.2062 -4.2062 -2.0743 -2.0743 -2.0566 -2.0566 -2.0104 -2.0104 -0.6331 -0.6331 1.6085 1.6085 1.6982 1.6982 3.5754 3.5754 4.1436 4.1436 4.5156 4.5156 4.6826 4.6826 5.2056 5.2056 5.3441 5.3441 5.5593 5.5593 7.0329 7.0329 8.5541 8.5541 10.5560 10.5560 10.8115 10.8115 k = 0.3333 0.5000-0.0000 ( 3230 PWs) bands (ev): -11.8014 -11.8014 -10.8341 -10.8341 -10.6044 -10.6044 -6.7979 -6.7979 -4.2336 -4.2336 -4.2052 -4.2052 -2.0730 -2.0730 -2.0568 -2.0568 -2.0084 -2.0084 -0.6291 -0.6291 1.6391 1.6391 1.8230 1.8230 3.5436 3.5436 4.0969 4.0969 4.5252 4.5252 4.6702 4.6702 5.2484 5.2484 5.3741 5.3741 5.5781 5.5781 6.9895 6.9895 8.3949 8.3949 10.5750 10.5750 10.7943 10.7943 k = 0.3472 0.5000-0.0000 ( 3222 PWs) bands (ev): -11.7726 -11.7726 -10.8333 -10.8333 -10.6302 -10.6302 -6.8382 -6.8382 -4.2336 -4.2336 -4.2042 -4.2042 -2.0719 -2.0719 -2.0568 -2.0568 -2.0064 -2.0064 -0.6255 -0.6255 1.6524 1.6524 1.9637 1.9637 3.5135 3.5135 4.0484 4.0484 4.5344 4.5344 4.6584 4.6584 5.2953 5.2953 5.4035 5.4035 5.5963 5.5963 6.9457 6.9457 8.2360 8.2360 10.5914 10.5914 10.7783 10.7783 k = 0.3611 0.5000-0.0000 ( 3222 PWs) bands (ev): -11.7440 -11.7440 -10.8327 -10.8327 -10.6558 -10.6558 -6.8754 -6.8754 -4.2336 -4.2336 -4.2034 -4.2034 -2.0709 -2.0709 -2.0568 -2.0568 -2.0046 -2.0046 -0.6220 -0.6220 1.6625 1.6625 2.1051 2.1051 3.4853 3.4853 3.9979 3.9979 4.5431 4.5431 4.6473 4.6473 5.3464 5.3464 5.4324 5.4324 5.6137 5.6137 6.9014 6.9014 8.0787 8.0787 10.6052 10.6052 10.7635 10.7635 k = 0.3750 0.5000-0.0000 ( 3222 PWs) bands (ev): -11.7159 -11.7159 -10.8322 -10.8322 -10.6812 -10.6812 -6.9093 -6.9093 -4.2337 -4.2337 -4.2026 -4.2026 -2.0701 -2.0701 -2.0567 -2.0567 -2.0029 -2.0029 -0.6189 -0.6189 1.6715 1.6715 2.2446 2.2446 3.4592 3.4592 3.9453 3.9453 4.5512 4.5512 4.6370 4.6370 5.4011 5.4011 5.4609 5.4609 5.6306 5.6306 6.8565 6.8565 7.9244 7.9244 10.6166 10.6166 10.7501 10.7501 k = 0.3889 0.5000-0.0000 ( 3218 PWs) bands (ev): -11.6888 -11.6888 -10.8319 -10.8319 -10.7058 -10.7058 -6.9400 -6.9400 -4.2337 -4.2337 -4.2018 -4.2018 -2.0695 -2.0695 -2.0566 -2.0566 -2.0014 -2.0014 -0.6161 -0.6161 1.6795 1.6795 2.3810 2.3810 3.4353 3.4353 3.8904 3.8904 4.5585 4.5585 4.6276 4.6276 5.4558 5.4558 5.4924 5.4924 5.6472 5.6472 6.8106 6.8106 7.7748 7.7748 10.6256 10.6256 10.7380 10.7380 k = 0.4028 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.6629 -11.6629 -10.8318 -10.8318 -10.7292 -10.7292 -6.9673 -6.9673 -4.2337 -4.2337 -4.2012 -4.2012 -2.0691 -2.0691 -2.0563 -2.0563 -2.0000 -2.0000 -0.6135 -0.6135 1.6868 1.6868 2.5135 2.5135 3.4137 3.4137 3.8329 3.8329 4.5651 4.5651 4.6192 4.6192 5.4954 5.4954 5.5410 5.5410 5.6640 5.6640 6.7633 6.7633 7.6322 7.6322 10.6327 10.6327 10.7273 10.7273 k = 0.4167 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.6388 -11.6388 -10.8321 -10.8321 -10.7508 -10.7508 -6.9910 -6.9910 -4.2338 -4.2338 -4.2006 -4.2006 -2.0687 -2.0687 -2.0561 -2.0561 -1.9988 -1.9988 -0.6113 -0.6113 1.6933 1.6933 2.6413 2.6413 3.3944 3.3944 3.7726 3.7726 4.5707 4.5707 4.6119 4.6119 5.5197 5.5197 5.6041 5.6041 5.6828 5.6828 6.7137 6.7137 7.4990 7.4990 10.6379 10.6379 10.7180 10.7180 k = 0.4306 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.6169 -11.6169 -10.8328 -10.8328 -10.7700 -10.7700 -7.0113 -7.0113 -4.2338 -4.2338 -4.2001 -4.2001 -2.0685 -2.0685 -2.0558 -2.0558 -1.9977 -1.9977 -0.6094 -0.6094 1.6990 1.6990 2.7637 2.7637 3.3776 3.3776 3.7094 3.7094 4.5754 4.5754 4.6059 4.6059 5.5382 5.5382 5.6600 5.6600 5.7149 5.7149 6.6605 6.6605 7.3788 7.3788 10.6417 10.6417 10.7102 10.7102 k = 0.4444 0.5000-0.0000 ( 3220 PWs) bands (ev): -11.5979 -11.5979 -10.8344 -10.8344 -10.7860 -10.7860 -7.0279 -7.0279 -4.2338 -4.2338 -4.1997 -4.1997 -2.0684 -2.0684 -2.0556 -2.0556 -1.9968 -1.9968 -0.6078 -0.6078 1.7037 1.7037 2.8802 2.8802 3.3630 3.3630 3.6432 3.6432 4.5789 4.5789 4.6013 4.6013 5.5529 5.5529 5.6874 5.6874 5.7779 5.7779 6.6029 6.6029 7.2753 7.2753 10.6442 10.6442 10.7038 10.7038 k = 0.4583 0.5000-0.0000 ( 3210 PWs) bands (ev): -11.5822 -11.5822 -10.8369 -10.8369 -10.7979 -10.7979 -7.0408 -7.0408 -4.2338 -4.2338 -4.1994 -4.1994 -2.0683 -2.0683 -2.0553 -2.0553 -1.9961 -1.9961 -0.6066 -0.6066 1.7074 1.7074 2.9899 2.9899 3.3501 3.3501 3.5749 3.5749 4.5810 4.5810 4.5982 4.5982 5.5642 5.5642 5.7014 5.7014 5.8531 5.8531 6.5412 6.5412 7.1921 7.1921 10.6459 10.6459 10.6989 10.6989 k = 0.4722 0.5000-0.0000 ( 3208 PWs) bands (ev): -11.5706 -11.5706 -10.8402 -10.8402 -10.8054 -10.8054 -7.0501 -7.0501 -4.2338 -4.2338 -4.1991 -4.1991 -2.0682 -2.0682 -2.0552 -2.0552 -1.9957 -1.9957 -0.6057 -0.6057 1.7102 1.7102 3.0918 3.0918 3.3369 3.3369 3.5070 3.5070 4.5819 4.5819 4.5967 4.5967 5.5721 5.5721 5.7104 5.7104 5.9262 5.9262 6.4791 6.4791 7.1319 7.1319 10.6469 10.6469 10.6954 10.6954 k = 0.4861 0.5000-0.0000 ( 3216 PWs) bands (ev): -11.5634 -11.5634 -10.8431 -10.8431 -10.8092 -10.8092 -7.0557 -7.0557 -4.2338 -4.2338 -4.1990 -4.1990 -2.0682 -2.0682 -2.0551 -2.0551 -1.9954 -1.9954 -0.6052 -0.6052 1.7118 1.7118 3.1825 3.1825 3.3165 3.3165 3.4493 3.4493 4.5820 4.5820 4.5963 4.5963 5.5768 5.5768 5.7157 5.7157 5.9842 5.9842 6.4275 6.4275 7.0958 7.0958 10.6474 10.6474 10.6933 10.6933 k = 0.5000 0.5000-0.0000 ( 3216 PWs) bands (ev): -11.5609 -11.5609 -10.8442 -10.8442 -10.8103 -10.8103 -7.0576 -7.0576 -4.2338 -4.2338 -4.1990 -4.1990 -2.0682 -2.0682 -2.0550 -2.0550 -1.9953 -1.9953 -0.6050 -0.6050 1.7124 1.7124 3.2400 3.2400 3.2875 3.2875 3.4251 3.4251 4.5819 4.5819 4.5962 4.5962 5.5783 5.5783 5.7175 5.7175 6.0078 6.0078 6.4060 6.4060 7.0838 7.0838 10.6475 10.6475 10.6927 10.6927 k = 0.5000 0.5000-0.0000 ( 3216 PWs) bands (ev): -11.5609 -11.5609 -10.8442 -10.8442 -10.8103 -10.8103 -7.0576 -7.0576 -4.2338 -4.2338 -4.1990 -4.1990 -2.0682 -2.0682 -2.0550 -2.0550 -1.9953 -1.9953 -0.6050 -0.6050 1.7124 1.7124 3.2400 3.2400 3.2875 3.2875 3.4251 3.4251 4.5819 4.5819 4.5962 4.5962 5.5783 5.5783 5.7175 5.7175 6.0078 6.0078 6.4060 6.4060 7.0838 7.0838 10.6475 10.6475 10.6927 10.6927 k = 0.4902 0.4902-0.0000 ( 3216 PWs) bands (ev): -11.5634 -11.5634 -10.8431 -10.8431 -10.8092 -10.8092 -7.0557 -7.0557 -4.2338 -4.2338 -4.1990 -4.1990 -2.0682 -2.0682 -2.0551 -2.0551 -1.9954 -1.9954 -0.6052 -0.6052 1.7118 1.7118 3.1831 3.1831 3.3157 3.3157 3.4495 3.4495 4.5820 4.5820 4.5962 4.5962 5.5768 5.5768 5.7156 5.7156 5.9844 5.9844 6.4276 6.4276 7.0956 7.0956 10.6474 10.6474 10.6933 10.6933 k = 0.4804 0.4804-0.0000 ( 3208 PWs) bands (ev): -11.5706 -11.5706 -10.8398 -10.8398 -10.8058 -10.8058 -7.0501 -7.0501 -4.2338 -4.2338 -4.1991 -4.1991 -2.0682 -2.0682 -2.0552 -2.0552 -1.9956 -1.9956 -0.6057 -0.6057 1.7102 1.7102 3.0948 3.0948 3.3321 3.3321 3.5088 3.5088 4.5822 4.5822 4.5965 4.5965 5.5722 5.5722 5.7077 5.7077 5.9282 5.9282 6.4810 6.4810 7.1305 7.1305 10.6470 10.6470 10.6954 10.6954 k = 0.4706 0.4706-0.0000 ( 3203 PWs) bands (ev): -11.5823 -11.5823 -10.8349 -10.8349 -10.7997 -10.7997 -7.0409 -7.0409 -4.2338 -4.2338 -4.1994 -4.1994 -2.0683 -2.0683 -2.0553 -2.0553 -1.9961 -1.9961 -0.6066 -0.6066 1.7074 1.7074 2.9980 2.9980 3.3377 3.3377 3.5790 3.5790 4.5824 4.5824 4.5969 4.5969 5.5649 5.5649 5.6853 5.6853 5.8662 5.8662 6.5496 6.5496 7.1862 7.1862 10.6462 10.6462 10.6988 10.6988 k = 0.4608 0.4608-0.0000 ( 3211 PWs) bands (ev): -11.5982 -11.5982 -10.8291 -10.8291 -10.7908 -10.7908 -7.0280 -7.0280 -4.2338 -4.2338 -4.1997 -4.1997 -2.0684 -2.0684 -2.0555 -2.0555 -1.9968 -1.9968 -0.6079 -0.6079 1.7036 1.7036 2.8959 2.8959 3.3397 3.3397 3.6498 3.6498 4.5824 4.5824 4.5978 4.5978 5.5549 5.5549 5.6338 5.6338 5.8239 5.8239 6.6254 6.6254 7.2595 7.2595 10.6452 10.6452 10.7035 10.7035 k = 0.4510 0.4510-0.0000 ( 3211 PWs) bands (ev): -11.6179 -11.6179 -10.8227 -10.8227 -10.7790 -10.7790 -7.0114 -7.0114 -4.2338 -4.2338 -4.2001 -4.2001 -2.0685 -2.0685 -2.0558 -2.0558 -1.9977 -1.9977 -0.6095 -0.6095 1.6986 1.6986 2.7901 2.7901 3.3398 3.3398 3.7179 3.7179 4.5822 4.5822 4.5992 4.5992 5.5404 5.5404 5.5551 5.5551 5.8070 5.8070 6.7058 6.7058 7.3470 7.3470 10.6439 10.6439 10.7097 10.7097 k = 0.4412 0.4412-0.0000 ( 3211 PWs) bands (ev): -11.6408 -11.6408 -10.8160 -10.8160 -10.7646 -10.7646 -6.9912 -6.9912 -4.2337 -4.2337 -4.2006 -4.2006 -2.0687 -2.0687 -2.0560 -2.0560 -1.9987 -1.9987 -0.6115 -0.6115 1.6926 1.6926 2.6812 2.6812 3.3385 3.3385 3.7824 3.7824 4.5816 4.5816 4.6014 4.6014 5.4552 5.4552 5.5302 5.5302 5.8041 5.8041 6.7905 6.7905 7.4454 7.4454 10.6423 10.6423 10.7171 10.7171 k = 0.4314 0.4314-0.0000 ( 3209 PWs) bands (ev): -11.6664 -11.6664 -10.8089 -10.8089 -10.7481 -10.7481 -6.9675 -6.9675 -4.2337 -4.2337 -4.2011 -4.2011 -2.0690 -2.0690 -2.0562 -2.0562 -1.9999 -1.9999 -0.6140 -0.6140 1.6854 1.6854 2.5700 2.5700 3.3355 3.3355 3.8429 3.8429 4.5806 4.5806 4.6042 4.6042 5.3537 5.3537 5.5148 5.5148 5.8075 5.8075 6.8797 6.8797 7.5517 7.5517 10.6406 10.6406 10.7259 10.7259 k = 0.4216 0.4216-0.0000 ( 3221 PWs) bands (ev): -11.6945 -11.6945 -10.8012 -10.8012 -10.7301 -10.7301 -6.9402 -6.9402 -4.2337 -4.2337 -4.2017 -4.2017 -2.0694 -2.0694 -2.0563 -2.0563 -2.0012 -2.0012 -0.6168 -0.6168 1.6770 1.6770 2.4570 2.4570 3.3305 3.3305 3.8994 3.8994 4.5793 4.5793 4.6077 4.6077 5.2511 5.2511 5.4983 5.4983 5.8140 5.8140 6.9738 6.9738 7.6638 7.6638 10.6388 10.6388 10.7360 10.7360 k = 0.4118 0.4118-0.0000 ( 3233 PWs) bands (ev): -11.7244 -11.7244 -10.7929 -10.7929 -10.7109 -10.7109 -6.9095 -6.9095 -4.2336 -4.2336 -4.2024 -4.2024 -2.0699 -2.0699 -2.0564 -2.0564 -2.0027 -2.0027 -0.6201 -0.6201 1.6674 1.6674 2.3427 2.3427 3.3227 3.3227 3.9519 3.9519 4.5778 4.5778 4.6117 4.6117 5.1502 5.1502 5.4810 5.4810 5.8221 5.8221 7.0729 7.0729 7.7801 7.7801 10.6371 10.6371 10.7474 10.7474 k = 0.4020 0.4020-0.0000 ( 3229 PWs) bands (ev): -11.7559 -11.7559 -10.7840 -10.7840 -10.6911 -10.6911 -6.8754 -6.8754 -4.2336 -4.2336 -4.2031 -4.2031 -2.0705 -2.0705 -2.0563 -2.0563 -2.0043 -2.0043 -0.6239 -0.6239 1.6563 1.6563 2.2275 2.2275 3.3116 3.3116 4.0006 4.0006 4.5761 4.5761 4.6164 4.6164 5.0528 5.0528 5.4629 5.4629 5.8310 5.8310 7.1768 7.1768 7.8993 7.8993 10.6357 10.6357 10.7601 10.7601 k = 0.3922 0.3922-0.0000 ( 3227 PWs) bands (ev): -11.7887 -11.7887 -10.7743 -10.7743 -10.6709 -10.6709 -6.8379 -6.8379 -4.2335 -4.2335 -4.2038 -4.2038 -2.0712 -2.0712 -2.0562 -2.0562 -2.0060 -2.0060 -0.6281 -0.6281 1.6435 1.6435 2.1120 2.1120 3.2966 3.2966 4.0458 4.0458 4.5743 4.5743 4.6215 4.6215 4.9604 4.9604 5.4442 5.4442 5.8400 5.8400 7.2852 7.2852 8.0206 8.0206 10.6347 10.6347 10.7741 10.7741 k = 0.3824 0.3824-0.0000 ( 3227 PWs) bands (ev): -11.8225 -11.8225 -10.7640 -10.7640 -10.6505 -10.6505 -6.7972 -6.7972 -4.2334 -4.2334 -4.2046 -4.2046 -2.0720 -2.0720 -2.0559 -2.0559 -2.0078 -2.0078 -0.6328 -0.6328 1.6285 1.6285 1.9970 1.9970 3.2768 3.2768 4.0877 4.0877 4.5725 4.5725 4.6272 4.6272 4.8744 4.8744 5.4250 5.4250 5.8485 5.8485 7.3979 7.3979 8.1432 8.1432 10.6346 10.6346 10.7894 10.7894 k = 0.3725 0.3725-0.0000 ( 3223 PWs) bands (ev): -11.8570 -11.8570 -10.7529 -10.7529 -10.6301 -10.6301 -6.7533 -6.7533 -4.2334 -4.2334 -4.2054 -4.2054 -2.0728 -2.0728 -2.0555 -2.0555 -2.0097 -2.0097 -0.6380 -0.6380 1.6100 1.6100 1.8837 1.8837 3.2517 3.2517 4.1267 4.1267 4.5707 4.5707 4.6333 4.6333 4.7959 4.7959 5.4053 5.4053 5.8562 5.8562 7.5144 7.5144 8.2666 8.2666 10.6356 10.6356 10.8059 10.8059 k = 0.3627 0.3627-0.0000 ( 3219 PWs) bands (ev): -11.8921 -11.8921 -10.7412 -10.7412 -10.6100 -10.6100 -6.7064 -6.7064 -4.2333 -4.2333 -4.2062 -4.2062 -2.0737 -2.0737 -2.0551 -2.0551 -2.0116 -2.0116 -0.6438 -0.6438 1.5853 1.5853 1.7750 1.7750 3.2209 3.2209 4.1628 4.1628 4.5690 4.5690 4.6399 4.6399 4.7259 4.7259 5.3853 5.3853 5.8624 5.8624 7.6341 7.6341 8.3906 8.3906 10.6382 10.6382 10.8238 10.8238 k = 0.3529 0.3529-0.0000 ( 3211 PWs) bands (ev): -11.9276 -11.9276 -10.7288 -10.7288 -10.5902 -10.5902 -6.6564 -6.6564 -4.2332 -4.2332 -4.2071 -4.2071 -2.0745 -2.0745 -2.0546 -2.0546 -2.0136 -2.0136 -0.6501 -0.6501 1.5457 1.5457 1.6793 1.6793 3.1843 3.1843 4.1965 4.1965 4.5674 4.5674 4.6468 4.6468 4.6651 4.6651 5.3650 5.3650 5.8667 5.8667 7.7568 7.7568 8.5148 8.5148 10.6427 10.6427 10.8428 10.8428 k = 0.3431 0.3431-0.0000 ( 3211 PWs) bands (ev): -11.9632 -11.9632 -10.7158 -10.7158 -10.5708 -10.5708 -6.6036 -6.6036 -4.2331 -4.2331 -4.2079 -4.2079 -2.0754 -2.0754 -2.0540 -2.0540 -2.0156 -2.0156 -0.6570 -0.6570 1.4754 1.4754 1.6126 1.6126 3.1421 3.1421 4.2278 4.2278 4.5659 4.5659 4.6138 4.6138 4.6542 4.6542 5.3444 5.3444 5.8687 5.8687 7.8819 7.8819 8.6391 8.6391 10.6497 10.6497 10.8631 10.8631 k = 0.3333 0.3333-0.0000 ( 3203 PWs) bands (ev): -11.9989 -11.9989 -10.7022 -10.7022 -10.5520 -10.5520 -6.5480 -6.5480 -4.2329 -4.2329 -4.2087 -4.2087 -2.0761 -2.0761 -2.0533 -2.0533 -2.0175 -2.0175 -0.6644 -0.6644 1.3783 1.3783 1.5705 1.5705 3.0950 3.0950 4.2571 4.2571 4.5646 4.5646 4.5721 4.5721 4.6619 4.6619 5.3236 5.3236 5.8681 5.8681 8.0088 8.0088 8.7632 8.7632 10.6595 10.6595 10.8847 10.8847 k = 0.3235 0.3235-0.0000 ( 3215 PWs) bands (ev): -12.0345 -12.0345 -10.6881 -10.6881 -10.5337 -10.5337 -6.4897 -6.4897 -4.2328 -4.2328 -4.2094 -4.2094 -2.0768 -2.0768 -2.0526 -2.0526 -2.0195 -2.0195 -0.6725 -0.6725 1.2718 1.2718 1.5353 1.5353 3.0440 3.0440 4.2844 4.2844 4.5393 4.5393 4.5637 4.5637 4.6699 4.6699 5.3027 5.3027 5.8643 5.8643 8.1373 8.1373 8.8872 8.8872 10.6725 10.6725 10.9073 10.9073 k = 0.3137 0.3137-0.0000 ( 3217 PWs) bands (ev): -12.0699 -12.0699 -10.6734 -10.6734 -10.5161 -10.5161 -6.4288 -6.4288 -4.2326 -4.2326 -4.2102 -4.2102 -2.0774 -2.0774 -2.0518 -2.0518 -2.0215 -2.0215 -0.6812 -0.6812 1.1629 1.1629 1.4997 1.4997 2.9907 2.9907 4.3099 4.3099 4.5152 4.5152 4.5630 4.5630 4.6782 4.6782 5.2817 5.2817 5.8570 5.8570 8.2668 8.2668 9.0108 9.0108 10.6890 10.6890 10.9312 10.9312 k = 0.3039 0.3039-0.0000 ( 3217 PWs) bands (ev): -12.1049 -12.1049 -10.6582 -10.6582 -10.4992 -10.4992 -6.3655 -6.3655 -4.2324 -4.2324 -4.2109 -4.2109 -2.0778 -2.0778 -2.0511 -2.0511 -2.0234 -2.0234 -0.6905 -0.6905 1.0540 1.0540 1.4608 1.4608 2.9365 2.9365 4.3338 4.3338 4.4988 4.4988 4.5626 4.5626 4.6868 4.6868 5.2607 5.2607 5.8461 5.8461 8.3969 8.3969 9.1342 9.1342 10.7094 10.7094 10.9563 10.9563 k = 0.2941 0.2941-0.0000 ( 3221 PWs) bands (ev): -12.1396 -12.1396 -10.6427 -10.6427 -10.4829 -10.4829 -6.2998 -6.2998 -4.2322 -4.2322 -4.2115 -4.2115 -2.0781 -2.0781 -2.0502 -2.0502 -2.0253 -2.0253 -0.7005 -0.7005 0.9461 0.9461 1.4171 1.4171 2.8831 2.8831 4.3562 4.3562 4.4892 4.4892 4.5625 4.5625 4.6956 4.6956 5.2398 5.2398 5.8313 5.8313 8.5273 8.5273 9.2573 9.2573 10.7338 10.7338 10.9824 10.9824 k = 0.2843 0.2843-0.0000 ( 3217 PWs) bands (ev): -12.1738 -12.1738 -10.6267 -10.6267 -10.4674 -10.4674 -6.2320 -6.2320 -4.2319 -4.2319 -4.2122 -4.2122 -2.0781 -2.0781 -2.0494 -2.0494 -2.0271 -2.0271 -0.7111 -0.7111 0.8397 0.8397 1.3678 1.3678 2.8321 2.8321 4.3771 4.3771 4.4855 4.4855 4.5628 4.5628 4.7046 4.7046 5.2190 5.2190 5.8124 5.8124 8.6576 8.6576 9.3800 9.3800 10.7624 10.7624 11.0097 11.0097 k = 0.2745 0.2745-0.0000 ( 3217 PWs) bands (ev): -12.2074 -12.2074 -10.6105 -10.6105 -10.4525 -10.4525 -6.1620 -6.1620 -4.2316 -4.2316 -4.2128 -4.2128 -2.0781 -2.0781 -2.0485 -2.0485 -2.0289 -2.0289 -0.7224 -0.7224 0.7352 0.7352 1.3123 1.3123 2.7848 2.7848 4.3967 4.3967 4.4867 4.4867 4.5635 4.5635 4.7138 4.7138 5.1983 5.1983 5.7894 5.7894 8.7873 8.7873 9.5023 9.5023 10.7952 10.7952 11.0380 11.0380 k = 0.2647 0.2647-0.0000 ( 3221 PWs) bands (ev): -12.2404 -12.2404 -10.5939 -10.5939 -10.4384 -10.4384 -6.0902 -6.0902 -4.2313 -4.2313 -4.2133 -4.2133 -2.0778 -2.0778 -2.0476 -2.0476 -2.0306 -2.0306 -0.7343 -0.7343 0.6329 0.6329 1.2501 1.2501 2.7424 2.7424 4.4150 4.4150 4.4922 4.4922 4.5646 4.5646 4.7231 4.7231 5.1779 5.1779 5.7623 5.7623 8.9161 8.9161 9.6242 9.6242 10.8320 10.8320 11.0673 11.0673 k = 0.2549 0.2549-0.0000 ( 3215 PWs) bands (ev): -12.2726 -12.2726 -10.5772 -10.5772 -10.4249 -10.4249 -6.0165 -6.0165 -4.2309 -4.2309 -4.2138 -4.2138 -2.0773 -2.0773 -2.0467 -2.0467 -2.0322 -2.0322 -0.7470 -0.7470 0.5330 0.5330 1.1813 1.1813 2.7057 2.7057 4.4321 4.4321 4.5011 4.5011 4.5661 4.5661 4.7326 4.7326 5.1578 5.1578 5.7311 5.7311 9.0437 9.0437 9.7456 9.7456 10.8729 10.8729 11.0977 11.0977 k = 0.2451 0.2451-0.0000 ( 3215 PWs) bands (ev): -12.3040 -12.3040 -10.5603 -10.5603 -10.4122 -10.4122 -5.9412 -5.9412 -4.2305 -4.2305 -4.2142 -4.2142 -2.0766 -2.0766 -2.0458 -2.0458 -2.0336 -2.0336 -0.7604 -0.7604 0.4357 0.4357 1.1061 1.1061 2.6749 2.6749 4.4481 4.4481 4.5128 4.5128 4.5682 4.5682 4.7421 4.7421 5.1380 5.1380 5.6960 5.6960 9.1697 9.1697 9.8664 9.8664 10.9175 10.9175 11.1289 11.1289 k = 0.2353 0.2353-0.0000 ( 3207 PWs) bands (ev): -12.3347 -12.3347 -10.5433 -10.5433 -10.4002 -10.4002 -5.8645 -5.8645 -4.2301 -4.2301 -4.2146 -4.2146 -2.0756 -2.0756 -2.0449 -2.0449 -2.0350 -2.0350 -0.7745 -0.7745 0.3413 0.3413 1.0249 1.0249 2.6504 2.6504 4.4630 4.4630 4.5267 4.5267 4.5708 4.5708 4.7516 4.7516 5.1188 5.1188 5.6572 5.6572 9.2939 9.2939 9.9866 9.9866 10.9655 10.9655 11.1610 11.1610 k = 0.2255 0.2255-0.0000 ( 3207 PWs) bands (ev): -12.3644 -12.3644 -10.5263 -10.5263 -10.3889 -10.3889 -5.7864 -5.7864 -4.2296 -4.2296 -4.2150 -4.2150 -2.0745 -2.0745 -2.0440 -2.0440 -2.0363 -2.0363 -0.7893 -0.7893 0.2499 0.2499 0.9384 0.9384 2.6320 2.6320 4.4768 4.4768 4.5423 4.5423 4.5740 4.5740 4.7611 4.7611 5.1000 5.1000 5.6150 5.6150 9.4157 9.4157 10.1059 10.1059 11.0168 11.0168 11.1940 11.1940 k = 0.2157 0.2157-0.0000 ( 3203 PWs) bands (ev): -12.3932 -12.3932 -10.5093 -10.5093 -10.3782 -10.3782 -5.7072 -5.7072 -4.2290 -4.2290 -4.2153 -4.2153 -2.0732 -2.0732 -2.0431 -2.0431 -2.0374 -2.0374 -0.8050 -0.8050 0.1617 0.1617 0.8473 0.8473 2.6193 2.6193 4.4894 4.4894 4.5592 4.5592 4.5779 4.5779 4.7706 4.7706 5.0818 5.0818 5.5697 5.5697 9.5349 9.5349 10.2241 10.2241 11.0708 11.0708 11.2276 11.2276 k = 0.2059 0.2059-0.0000 ( 3199 PWs) bands (ev): -12.4210 -12.4210 -10.4925 -10.4925 -10.3681 -10.3681 -5.6271 -5.6271 -4.2285 -4.2285 -4.2156 -4.2156 -2.0716 -2.0716 -2.0423 -2.0423 -2.0384 -2.0384 -0.8216 -0.8216 0.0770 0.0770 0.7525 0.7525 2.6119 2.6119 4.5008 4.5008 4.5756 4.5756 4.5839 4.5839 4.7801 4.7801 5.0643 5.0643 5.5216 5.5216 9.6512 9.6512 10.3410 10.3410 11.1273 11.1273 11.2618 11.2618 k = 0.1961 0.1961-0.0000 ( 3193 PWs) bands (ev): -12.4477 -12.4477 -10.4758 -10.4758 -10.3587 -10.3587 -5.5462 -5.5462 -4.2278 -4.2278 -4.2158 -4.2158 -2.0699 -2.0699 -2.0415 -2.0415 -2.0392 -2.0392 -0.8390 -0.8390 -0.0040 -0.0040 0.6548 0.6548 2.6094 2.6094 4.5109 4.5109 4.5846 4.5846 4.5987 4.5987 4.7894 4.7894 5.0475 5.0475 5.4712 5.4712 9.7641 9.7641 10.4564 10.4564 11.1859 11.1859 11.2966 11.2966 k = 0.1863 0.1863-0.0000 ( 3193 PWs) bands (ev): -12.4734 -12.4734 -10.4593 -10.4593 -10.3499 -10.3499 -5.4649 -5.4649 -4.2272 -4.2272 -4.2160 -4.2160 -2.0680 -2.0680 -2.0413 -2.0413 -2.0393 -2.0393 -0.8575 -0.8575 -0.0812 -0.0812 0.5551 0.5551 2.6113 2.6113 4.5197 4.5197 4.5902 4.5902 4.6179 4.6179 4.7985 4.7985 5.0315 5.0315 5.4187 5.4187 9.8732 9.8732 10.5698 10.5698 11.2462 11.2462 11.3318 11.3318 k = 0.1765 0.1765-0.0000 ( 3201 PWs) bands (ev): -12.4980 -12.4980 -10.4431 -10.4431 -10.3417 -10.3417 -5.3833 -5.3833 -4.2265 -4.2265 -4.2162 -4.2162 -2.0660 -2.0660 -2.0416 -2.0416 -2.0388 -2.0388 -0.8770 -0.8770 -0.1542 -0.1542 0.4543 0.4543 2.6170 2.6170 4.5274 4.5274 4.5956 4.5956 4.6378 4.6378 4.8075 4.8075 5.0163 5.0163 5.3647 5.3647 9.9783 9.9783 10.6808 10.6808 11.3077 11.3077 11.3673 11.3673 k = 0.1667 0.1667-0.0000 ( 3207 PWs) bands (ev): -12.5214 -12.5214 -10.4274 -10.4274 -10.3341 -10.3341 -5.3017 -5.3017 -4.2258 -4.2258 -4.2164 -4.2164 -2.0639 -2.0639 -2.0420 -2.0420 -2.0380 -2.0380 -0.8976 -0.8976 -0.2230 -0.2230 0.3531 0.3531 2.6262 2.6262 4.5340 4.5340 4.6012 4.6012 4.6580 4.6580 4.8162 4.8162 5.0020 5.0020 5.3097 5.3097 10.0788 10.0788 10.7892 10.7892 11.3702 11.3702 11.4029 11.4029 k = 0.1569 0.1569-0.0000 ( 3199 PWs) bands (ev): -12.5436 -12.5436 -10.4120 -10.4120 -10.3271 -10.3271 -5.2204 -5.2204 -4.2251 -4.2251 -4.2165 -4.2165 -2.0616 -2.0616 -2.0425 -2.0425 -2.0370 -2.0370 -0.9195 -0.9195 -0.2873 -0.2873 0.2523 0.2523 2.6383 2.6383 4.5397 4.5397 4.6067 4.6067 4.6780 4.6780 4.8247 4.8247 4.9887 4.9887 5.2540 5.2540 10.1746 10.1746 10.8943 10.8943 11.4327 11.4327 11.4391 11.4391 k = 0.1471 0.1471-0.0000 ( 3213 PWs) bands (ev): -12.5647 -12.5647 -10.3972 -10.3972 -10.3205 -10.3205 -5.1398 -5.1398 -4.2243 -4.2243 -4.2166 -4.2166 -2.0594 -2.0594 -2.0428 -2.0428 -2.0361 -2.0361 -0.9428 -0.9428 -0.3468 -0.3468 0.1528 0.1528 2.6528 2.6528 4.5446 4.5446 4.6121 4.6121 4.6975 4.6975 4.8328 4.8328 4.9763 4.9763 5.1983 5.1983 10.2652 10.2652 10.9958 10.9958 11.4735 11.4735 11.4969 11.4969 k = 0.1373 0.1373-0.0000 ( 3205 PWs) bands (ev): -12.5845 -12.5845 -10.3830 -10.3830 -10.3145 -10.3145 -5.0603 -5.0603 -4.2236 -4.2236 -4.2167 -4.2167 -2.0571 -2.0571 -2.0431 -2.0431 -2.0350 -2.0350 -0.9675 -0.9675 -0.4015 -0.4015 0.0552 0.0552 2.6695 2.6695 4.5487 4.5487 4.6171 4.6171 4.7164 4.7164 4.8406 4.8406 4.9650 4.9650 5.1431 5.1431 10.3503 10.3503 11.0931 11.0931 11.5085 11.5085 11.5600 11.5600 k = 0.1275 0.1275-0.0000 ( 3205 PWs) bands (ev): -12.6030 -12.6030 -10.3694 -10.3694 -10.3090 -10.3090 -4.9821 -4.9821 -4.2228 -4.2228 -4.2168 -4.2168 -2.0548 -2.0548 -2.0432 -2.0432 -2.0340 -2.0340 -0.9935 -0.9935 -0.4512 -0.4512 -0.0396 -0.0396 2.6879 2.6879 4.5522 4.5522 4.6218 4.6218 4.7341 4.7341 4.8481 4.8481 4.9547 4.9547 5.0891 5.0891 10.4297 10.4297 11.1858 11.1858 11.5427 11.5427 11.6227 11.6227 k = 0.1176 0.1176-0.0000 ( 3209 PWs) bands (ev): -12.6203 -12.6203 -10.3565 -10.3565 -10.3040 -10.3040 -4.9059 -4.9059 -4.2221 -4.2221 -4.2168 -4.2168 -2.0526 -2.0526 -2.0433 -2.0433 -2.0328 -2.0328 -1.0209 -1.0209 -0.4960 -0.4960 -0.1309 -0.1309 2.7076 2.7076 4.5551 4.5551 4.6261 4.6261 4.7503 4.7503 4.8551 4.8551 4.9454 4.9454 5.0371 5.0371 10.5032 10.5032 11.2733 11.2733 11.5761 11.5761 11.6844 11.6844 k = 0.1078 0.1078-0.0000 ( 3211 PWs) bands (ev): -12.6362 -12.6362 -10.3444 -10.3444 -10.2994 -10.2994 -4.8320 -4.8320 -4.2214 -4.2214 -4.2168 -4.2168 -2.0505 -2.0505 -2.0432 -2.0432 -2.0316 -2.0316 -1.0494 -1.0494 -0.5358 -0.5358 -0.2180 -0.2180 2.7281 2.7281 4.5574 4.5574 4.6299 4.6299 4.7642 4.7642 4.8617 4.8617 4.9372 4.9372 4.9882 4.9882 10.5706 10.5706 11.3552 11.3552 11.6082 11.6082 11.7448 11.7448 k = 0.0980 0.0980-0.0000 ( 3207 PWs) bands (ev): -12.6508 -12.6508 -10.3332 -10.3332 -10.2953 -10.2953 -4.7611 -4.7611 -4.2207 -4.2207 -4.2169 -4.2169 -2.0486 -2.0486 -2.0431 -2.0431 -2.0304 -2.0304 -1.0788 -1.0788 -0.5709 -0.5709 -0.3000 -0.3000 2.7490 2.7490 4.5591 4.5591 4.6332 4.6332 4.7741 4.7741 4.8677 4.8677 4.9299 4.9299 4.9446 4.9446 10.6318 10.6318 11.4312 11.4312 11.6389 11.6389 11.8034 11.8034 k = 0.0882 0.0882-0.0000 ( 3209 PWs) bands (ev): -12.6641 -12.6641 -10.3228 -10.3228 -10.2916 -10.2916 -4.6938 -4.6938 -4.2200 -4.2200 -4.2169 -4.2169 -2.0469 -2.0469 -2.0429 -2.0429 -2.0291 -2.0291 -1.1087 -1.1087 -0.6015 -0.6015 -0.3762 -0.3762 2.7700 2.7700 4.5602 4.5602 4.6361 4.6361 4.7774 4.7774 4.8732 4.8732 4.9090 4.9090 4.9241 4.9241 10.6869 10.6869 11.5007 11.5007 11.6678 11.6678 11.8594 11.8594 k = 0.0784 0.0784-0.0000 ( 3203 PWs) bands (ev): -12.6760 -12.6760 -10.3133 -10.3133 -10.2884 -10.2884 -4.6306 -4.6306 -4.2194 -4.2194 -4.2169 -4.2169 -2.0454 -2.0454 -2.0426 -2.0426 -2.0277 -2.0277 -1.1386 -1.1386 -0.6279 -0.6279 -0.4460 -0.4460 2.7906 2.7906 4.5606 4.5606 4.6386 4.6386 4.7697 4.7697 4.8774 4.8774 4.8875 4.8875 4.9188 4.9188 10.7358 10.7358 11.5636 11.5636 11.6947 11.6947 11.9125 11.9125 k = 0.0686 0.0686-0.0000 ( 3203 PWs) bands (ev): -12.6866 -12.6866 -10.3049 -10.3049 -10.2855 -10.2855 -4.5725 -4.5725 -4.2188 -4.2188 -4.2169 -4.2169 -2.0441 -2.0441 -2.0422 -2.0422 -2.0263 -2.0263 -1.1679 -1.1679 -0.6503 -0.6503 -0.5086 -0.5086 2.8103 2.8103 4.5602 4.5602 4.6406 4.6406 4.7507 4.7507 4.8765 4.8765 4.8843 4.8843 4.9146 4.9146 10.7785 10.7785 11.6195 11.6195 11.7192 11.7192 11.9617 11.9617 k = 0.0588 0.0588-0.0000 ( 3199 PWs) bands (ev): -12.6958 -12.6958 -10.2975 -10.2975 -10.2831 -10.2831 -4.5199 -4.5199 -4.2183 -4.2183 -4.2169 -4.2169 -2.0430 -2.0430 -2.0418 -2.0418 -2.0250 -2.0250 -1.1958 -1.1958 -0.6691 -0.6691 -0.5636 -0.5636 2.8286 2.8286 4.5588 4.5588 4.6423 4.6423 4.7263 4.7263 4.8773 4.8773 4.8874 4.8874 4.9114 4.9114 10.8153 10.8153 11.6683 11.6683 11.7411 11.7411 12.0064 12.0064 k = 0.0490 0.0490-0.0000 ( 3205 PWs) bands (ev): -12.7035 -12.7035 -10.2911 -10.2911 -10.2811 -10.2811 -4.4739 -4.4739 -4.2179 -4.2179 -4.2169 -4.2169 -2.0421 -2.0421 -2.0414 -2.0414 -2.0237 -2.0237 -1.2216 -1.2216 -0.6845 -0.6845 -0.6105 -0.6105 2.8452 2.8452 4.5565 4.5565 4.6436 4.6436 4.7023 4.7023 4.8809 4.8809 4.8902 4.8902 4.9093 4.9093 10.8461 10.8461 11.7098 11.7098 11.7601 11.7601 12.0459 12.0459 k = 0.0392 0.0392-0.0000 ( 3207 PWs) bands (ev): -12.7099 -12.7099 -10.2859 -10.2859 -10.2794 -10.2794 -4.4349 -4.4349 -4.2175 -4.2175 -4.2168 -4.2168 -2.0414 -2.0414 -2.0410 -2.0410 -2.0226 -2.0226 -1.2443 -1.2443 -0.6968 -0.6968 -0.6491 -0.6491 2.8594 2.8594 4.5533 4.5533 4.6447 4.6447 4.6816 4.6816 4.8851 4.8851 4.8921 4.8921 4.9083 4.9083 10.8711 10.8711 11.7439 11.7439 11.7759 11.7759 12.0794 12.0794 k = 0.0294 0.0294-0.0000 ( 3211 PWs) bands (ev): -12.7149 -12.7149 -10.2818 -10.2818 -10.2781 -10.2781 -4.4039 -4.4039 -4.2172 -4.2172 -4.2168 -4.2168 -2.0409 -2.0409 -2.0407 -2.0407 -2.0216 -2.0216 -1.2631 -1.2631 -0.7061 -0.7061 -0.6792 -0.6792 2.8710 2.8710 4.5495 4.5495 4.6454 4.6454 4.6657 4.6657 4.8887 4.8887 4.8932 4.8932 4.9084 4.9084 10.8905 10.8905 11.7706 11.7706 11.7885 11.7885 12.1062 12.1062 k = 0.0196 0.0196-0.0000 ( 3207 PWs) bands (ev): -12.7184 -12.7184 -10.2788 -10.2788 -10.2772 -10.2772 -4.3812 -4.3812 -4.2170 -4.2170 -4.2168 -4.2168 -2.0405 -2.0405 -2.0404 -2.0404 -2.0209 -2.0209 -1.2772 -1.2772 -0.7127 -0.7127 -0.7007 -0.7007 2.8796 2.8796 4.5458 4.5458 4.6460 4.6460 4.6547 4.6547 4.8914 4.8914 4.8935 4.8935 4.9090 4.9090 10.9042 10.9042 11.7896 11.7896 11.7976 11.7976 12.1258 12.1258 k = 0.0098 0.0098-0.0000 ( 3199 PWs) bands (ev): -12.7205 -12.7205 -10.2771 -10.2771 -10.2767 -10.2767 -4.3674 -4.3674 -4.2168 -4.2168 -4.2168 -4.2168 -2.0403 -2.0403 -2.0403 -2.0403 -2.0205 -2.0205 -1.2860 -1.2860 -0.7166 -0.7166 -0.7136 -0.7136 2.8848 2.8848 4.5431 4.5431 4.6463 4.6463 4.6485 4.6485 4.8930 4.8930 4.8936 4.8936 4.9097 4.9097 10.9125 10.9125 11.8011 11.8011 11.8030 11.8030 12.1378 12.1378 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -12.7212 -12.7212 -10.2765 -10.2765 -10.2765 -10.2765 -4.3628 -4.3628 -4.2168 -4.2168 -4.2168 -4.2168 -2.0402 -2.0402 -2.0402 -2.0402 -2.0203 -2.0203 -1.2889 -1.2889 -0.7179 -0.7179 -0.7179 -0.7179 2.8866 2.8866 4.5421 4.5421 4.6464 4.6464 4.6464 4.6464 4.8936 4.8936 4.8936 4.8936 4.9100 4.9100 10.9152 10.9152 11.8049 11.8049 11.8049 11.8049 12.1418 12.1418 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -12.7212 -12.7212 -10.2765 -10.2765 -10.2765 -10.2765 -4.3628 -4.3628 -4.2168 -4.2168 -4.2168 -4.2168 -2.0402 -2.0402 -2.0402 -2.0402 -2.0203 -2.0203 -1.2889 -1.2889 -0.7179 -0.7179 -0.7179 -0.7179 2.8866 2.8866 4.5421 4.5421 4.6464 4.6464 4.6464 4.6464 4.8936 4.8936 4.8936 4.8936 4.9100 4.9100 10.9152 10.9152 11.8049 11.8049 11.8049 11.8049 12.1418 12.1418 k = 0.0081 0.0081 0.0081 ( 3197 PWs) bands (ev): -12.7205 -12.7205 -10.2769 -10.2769 -10.2768 -10.2768 -4.3675 -4.3675 -4.2168 -4.2168 -4.2168 -4.2168 -2.0403 -2.0403 -2.0403 -2.0403 -2.0205 -2.0205 -1.2859 -1.2859 -0.7162 -0.7162 -0.7139 -0.7139 2.8848 2.8848 4.5431 4.5431 4.6463 4.6463 4.6485 4.6485 4.8930 4.8930 4.8936 4.8936 4.9097 4.9097 10.9124 10.9124 11.8016 11.8016 11.8025 11.8025 12.1378 12.1378 k = 0.0161 0.0161 0.0161 ( 3209 PWs) bands (ev): -12.7184 -12.7184 -10.2781 -10.2781 -10.2780 -10.2780 -4.3815 -4.3815 -4.2170 -4.2170 -4.2168 -4.2168 -2.0405 -2.0405 -2.0405 -2.0405 -2.0209 -2.0209 -1.2770 -1.2770 -0.7111 -0.7111 -0.7020 -0.7020 2.8795 2.8795 4.5458 4.5458 4.6460 4.6460 4.6548 4.6548 4.8913 4.8913 4.8936 4.8936 4.9091 4.9091 10.9041 10.9041 11.7916 11.7916 11.7952 11.7952 12.1256 12.1256 k = 0.0242 0.0242 0.0242 ( 3209 PWs) bands (ev): -12.7148 -12.7148 -10.2801 -10.2801 -10.2799 -10.2799 -4.4046 -4.4046 -4.2172 -4.2172 -4.2168 -4.2168 -2.0408 -2.0408 -2.0408 -2.0408 -2.0216 -2.0216 -1.2624 -1.2624 -0.7025 -0.7025 -0.6823 -0.6823 2.8708 2.8708 4.5496 4.5496 4.6454 4.6454 4.6660 4.6660 4.8886 4.8886 4.8929 4.8929 4.9088 4.9088 10.8902 10.8902 11.7750 11.7750 11.7830 11.7830 12.1058 12.1058 k = 0.0323 0.0323 0.0323 ( 3203 PWs) bands (ev): -12.7097 -12.7097 -10.2830 -10.2830 -10.2825 -10.2825 -4.4364 -4.4364 -4.2175 -4.2175 -4.2168 -4.2168 -2.0412 -2.0412 -2.0412 -2.0412 -2.0226 -2.0226 -1.2425 -1.2425 -0.6906 -0.6906 -0.6547 -0.6547 2.8590 2.8590 4.5533 4.5533 4.6443 4.6443 4.6826 4.6826 4.8850 4.8850 4.8909 4.8909 4.9095 4.9095 10.8709 10.8709 11.7520 11.7520 11.7657 11.7657 12.0789 12.0789 k = 0.0403 0.0403 0.0403 ( 3200 PWs) bands (ev): -12.7032 -12.7032 -10.2866 -10.2866 -10.2859 -10.2859 -4.4763 -4.4763 -4.2179 -4.2179 -4.2169 -4.2169 -2.0418 -2.0418 -2.0417 -2.0417 -2.0237 -2.0237 -1.2180 -1.2180 -0.6754 -0.6754 -0.6194 -0.6194 2.8444 2.8444 4.5562 4.5562 4.6425 4.6425 4.7048 4.7048 4.8807 4.8807 4.8875 4.8875 4.9117 4.9117 10.8460 10.8460 11.7225 11.7225 11.7432 11.7432 12.0455 12.0455 k = 0.0484 0.0484 0.0484 ( 3194 PWs) bands (ev): -12.6953 -12.6953 -10.2910 -10.2910 -10.2900 -10.2900 -4.5238 -4.5238 -4.2183 -4.2183 -4.2169 -4.2169 -2.0424 -2.0424 -2.0422 -2.0422 -2.0249 -2.0249 -1.1892 -1.1892 -0.6568 -0.6568 -0.5767 -0.5767 2.8276 2.8276 4.5577 4.5577 4.6397 4.6397 4.7326 4.7326 4.8762 4.8762 4.8830 4.8830 4.9151 4.9151 10.8156 10.8156 11.6868 11.6868 11.7152 11.7152 12.0067 12.0067 k = 0.0565 0.0565 0.0565 ( 3206 PWs) bands (ev): -12.6860 -12.6860 -10.2962 -10.2962 -10.2948 -10.2948 -4.5783 -4.5783 -4.2187 -4.2187 -4.2169 -4.2169 -2.0432 -2.0432 -2.0428 -2.0428 -2.0263 -2.0263 -1.1567 -1.1567 -0.6348 -0.6348 -0.5268 -0.5268 2.8088 2.8088 4.5573 4.5573 4.6356 4.6356 4.7656 4.7656 4.8717 4.8717 4.8781 4.8781 4.9196 4.9196 10.7798 10.7798 11.6449 11.6449 11.6813 11.6813 11.9635 11.9635 k = 0.0645 0.0645 0.0645 ( 3200 PWs) bands (ev): -12.6752 -12.6752 -10.3021 -10.3021 -10.3002 -10.3002 -4.6390 -4.6390 -4.2192 -4.2192 -4.2169 -4.2169 -2.0440 -2.0440 -2.0434 -2.0434 -2.0276 -2.0276 -1.1209 -1.1209 -0.6096 -0.6096 -0.4702 -0.4702 2.7886 2.7886 4.5549 4.5549 4.6297 4.6297 4.8029 4.8029 4.8677 4.8677 4.8733 4.8733 4.9251 4.9251 10.7387 10.7387 11.5972 11.5972 11.6410 11.6410 11.9171 11.9171 k = 0.0726 0.0726 0.0726 ( 3203 PWs) bands (ev): -12.6630 -12.6630 -10.3087 -10.3087 -10.3064 -10.3064 -4.7054 -4.7054 -4.2197 -4.2197 -4.2170 -4.2170 -2.0449 -2.0449 -2.0440 -2.0440 -2.0289 -2.0289 -1.0821 -1.0821 -0.5812 -0.5812 -0.4072 -0.4072 2.7675 2.7675 4.5502 4.5502 4.6216 4.6216 4.8428 4.8428 4.8646 4.8646 4.8703 4.8703 4.9314 4.9314 10.6922 10.6922 11.5438 11.5438 11.5940 11.5940 11.8687 11.8687 k = 0.0806 0.0806 0.0806 ( 3203 PWs) bands (ev): -12.6494 -12.6494 -10.3160 -10.3160 -10.3132 -10.3132 -4.7767 -4.7767 -4.2203 -4.2203 -4.2170 -4.2170 -2.0458 -2.0458 -2.0447 -2.0447 -2.0301 -2.0301 -1.0406 -1.0406 -0.5495 -0.5495 -0.3385 -0.3385 2.7458 2.7458 4.5430 4.5430 4.6110 4.6110 4.8614 4.8614 4.8628 4.8628 4.8928 4.8928 4.9386 4.9386 10.6406 10.6406 11.4848 11.4848 11.5400 11.5400 11.8193 11.8193 k = 0.0887 0.0887 0.0887 ( 3209 PWs) bands (ev): -12.6344 -12.6344 -10.3240 -10.3240 -10.3207 -10.3207 -4.8524 -4.8524 -4.2208 -4.2208 -4.2170 -4.2170 -2.0467 -2.0467 -2.0454 -2.0454 -2.0312 -2.0312 -0.9966 -0.9966 -0.5148 -0.5148 -0.2647 -0.2647 2.7241 2.7241 4.5329 4.5329 4.5976 4.5976 4.8602 4.8602 4.8626 4.8626 4.9382 4.9382 4.9473 4.9473 10.5839 10.5839 11.4206 11.4206 11.4788 11.4788 11.7697 11.7697 k = 0.0968 0.0968 0.0968 ( 3209 PWs) bands (ev): -12.6180 -12.6180 -10.3327 -10.3327 -10.3287 -10.3287 -4.9319 -4.9319 -4.2214 -4.2214 -4.2170 -4.2170 -2.0476 -2.0476 -2.0461 -2.0461 -2.0322 -2.0322 -0.9500 -0.9500 -0.4769 -0.4769 -0.1863 -0.1863 2.7028 2.7028 4.5198 4.5198 4.5813 4.5813 4.8594 4.8594 4.8641 4.8641 4.9544 4.9544 4.9893 4.9893 10.5222 10.5222 11.3513 11.3513 11.4110 11.4110 11.7202 11.7202 k = 0.1048 0.1048 0.1048 ( 3209 PWs) bands (ev): -12.6002 -12.6002 -10.3419 -10.3419 -10.3373 -10.3373 -5.0148 -5.0148 -4.2220 -4.2220 -4.2169 -4.2169 -2.0485 -2.0485 -2.0469 -2.0469 -2.0329 -2.0329 -0.9010 -0.9010 -0.4359 -0.4359 -0.1041 -0.1041 2.6822 2.6822 4.5036 4.5036 4.5621 4.5621 4.8602 4.8602 4.8674 4.8674 4.9638 4.9638 5.0407 5.0407 10.4558 10.4558 11.2771 11.2771 11.3370 11.3370 11.6711 11.6711 k = 0.1129 0.1129 0.1129 ( 3197 PWs) bands (ev): -12.5810 -12.5810 -10.3518 -10.3518 -10.3465 -10.3465 -5.1006 -5.1006 -4.2225 -4.2225 -4.2169 -4.2169 -2.0494 -2.0494 -2.0478 -2.0478 -2.0335 -2.0335 -0.8497 -0.8497 -0.3919 -0.3919 -0.0185 -0.0185 2.6628 2.6628 4.4843 4.4843 4.5400 4.5400 4.8628 4.8628 4.8724 4.8724 4.9737 4.9737 5.0934 5.0934 10.3848 10.3848 11.1984 11.1984 11.2576 11.2576 11.6223 11.6223 k = 0.1210 0.1210 0.1210 ( 3197 PWs) bands (ev): -12.5605 -12.5605 -10.3622 -10.3622 -10.3562 -10.3562 -5.1889 -5.1889 -4.2231 -4.2231 -4.2168 -4.2168 -2.0502 -2.0502 -2.0487 -2.0487 -2.0338 -2.0338 -0.7959 -0.7959 -0.3450 -0.3450 0.0697 0.0697 2.6449 2.6449 4.4620 4.4620 4.5153 4.5153 4.8671 4.8671 4.8789 4.8789 4.9843 4.9843 5.1469 5.1469 10.3094 10.3094 11.1152 11.1152 11.1737 11.1737 11.5735 11.5735 k = 0.1290 0.1290 0.1290 ( 3191 PWs) bands (ev): -12.5386 -12.5386 -10.3731 -10.3731 -10.3664 -10.3664 -5.2793 -5.2793 -4.2236 -4.2236 -4.2167 -4.2167 -2.0510 -2.0510 -2.0496 -2.0496 -2.0339 -2.0339 -0.7398 -0.7398 -0.2952 -0.2952 0.1601 0.1601 2.6290 2.6290 4.4367 4.4367 4.4882 4.4882 4.8731 4.8731 4.8869 4.8869 4.9954 4.9954 5.2006 5.2006 10.2298 10.2298 11.0278 11.0278 11.0861 11.0861 11.5247 11.5247 k = 0.1371 0.1371 0.1371 ( 3194 PWs) bands (ev): -12.5153 -12.5153 -10.3845 -10.3845 -10.3770 -10.3770 -5.3716 -5.3716 -4.2241 -4.2241 -4.2166 -4.2166 -2.0516 -2.0516 -2.0506 -2.0506 -2.0339 -2.0339 -0.6813 -0.6813 -0.2426 -0.2426 0.2519 0.2519 2.6154 2.6154 4.4089 4.4089 4.4588 4.4588 4.8806 4.8806 4.8960 4.8960 5.0072 5.0072 5.2539 5.2539 10.1462 10.1462 10.9364 10.9364 10.9956 10.9956 11.4758 11.4758 k = 0.1452 0.1452 0.1452 ( 3200 PWs) bands (ev): -12.4907 -12.4907 -10.3964 -10.3964 -10.3881 -10.3881 -5.4653 -5.4653 -4.2246 -4.2246 -4.2164 -4.2164 -2.0522 -2.0522 -2.0515 -2.0515 -2.0337 -2.0337 -0.6204 -0.6204 -0.1871 -0.1871 0.3447 0.3447 2.6044 2.6044 4.3786 4.3786 4.4273 4.4273 4.8895 4.8895 4.9063 4.9063 5.0194 5.0194 5.3064 5.3064 10.0590 10.0590 10.8413 10.8413 10.9029 10.9029 11.4268 11.4268 k = 0.1532 0.1532 0.1532 ( 3194 PWs) bands (ev): -12.4648 -12.4648 -10.4086 -10.4086 -10.3995 -10.3995 -5.5604 -5.5604 -4.2250 -4.2250 -4.2162 -4.2162 -2.0527 -2.0527 -2.0524 -2.0524 -2.0333 -2.0333 -0.5572 -0.5572 -0.1290 -0.1290 0.4380 0.4380 2.5965 2.5965 4.3461 4.3461 4.3941 4.3941 4.8996 4.8996 4.9174 4.9174 5.0323 5.0323 5.3575 5.3575 9.9682 9.9682 10.7426 10.7426 10.8086 10.8086 11.3778 11.3778 k = 0.1613 0.1613 0.1613 ( 3188 PWs) bands (ev): -12.4376 -12.4376 -10.4212 -10.4212 -10.4113 -10.4113 -5.6565 -5.6565 -4.2254 -4.2254 -4.2160 -4.2160 -2.0532 -2.0532 -2.0531 -2.0531 -2.0328 -2.0328 -0.4915 -0.4915 -0.0682 -0.0682 0.5311 0.5311 2.5920 2.5920 4.3116 4.3116 4.3592 4.3592 4.9107 4.9107 4.9294 4.9294 5.0456 5.0456 5.4068 5.4068 9.8741 9.8741 10.6405 10.6405 10.7134 10.7134 11.3288 11.3288 k = 0.1694 0.1694 0.1694 ( 3188 PWs) bands (ev): -12.4091 -12.4091 -10.4342 -10.4342 -10.4234 -10.4234 -5.7535 -5.7535 -4.2257 -4.2257 -4.2157 -4.2157 -2.0539 -2.0539 -2.0534 -2.0534 -2.0322 -2.0322 -0.4236 -0.4236 -0.0048 -0.0048 0.6236 0.6236 2.5913 2.5913 4.2754 4.2754 4.3228 4.3228 4.9226 4.9226 4.9419 4.9419 5.0594 5.0594 5.4537 5.4537 9.7769 9.7769 10.5352 10.5352 10.6179 10.6179 11.2801 11.2801 k = 0.1774 0.1774 0.1774 ( 3200 PWs) bands (ev): -12.3793 -12.3793 -10.4474 -10.4474 -10.4358 -10.4358 -5.8512 -5.8512 -4.2259 -4.2259 -4.2154 -4.2154 -2.0545 -2.0545 -2.0535 -2.0535 -2.0315 -2.0315 -0.3533 -0.3533 0.0612 0.0612 0.7150 0.7150 2.5948 2.5948 4.2376 4.2376 4.2851 4.2851 4.9352 4.9352 4.9550 4.9550 5.0736 5.0736 5.4976 5.4976 9.6768 9.6768 10.4269 10.4269 10.5225 10.5225 11.2319 11.2319 k = 0.1855 0.1855 0.1855 ( 3200 PWs) bands (ev): -12.3482 -12.3482 -10.4609 -10.4609 -10.4485 -10.4485 -5.9494 -5.9494 -4.2260 -4.2260 -4.2150 -4.2150 -2.0551 -2.0551 -2.0534 -2.0534 -2.0307 -2.0307 -0.2807 -0.2807 0.1296 0.1296 0.8047 0.8047 2.6029 2.6029 4.1985 4.1985 4.2462 4.2462 4.9484 4.9484 4.9686 4.9686 5.0883 5.0883 5.5380 5.5380 9.5740 9.5740 10.3158 10.3158 10.4278 10.4278 11.1843 11.1843 k = 0.1935 0.1935 0.1935 ( 3206 PWs) bands (ev): -12.3160 -12.3160 -10.4747 -10.4747 -10.4613 -10.4613 -6.0480 -6.0480 -4.2261 -4.2261 -4.2146 -4.2146 -2.0555 -2.0555 -2.0533 -2.0533 -2.0298 -2.0298 -0.2058 -0.2058 0.2004 0.2004 0.8922 0.8922 2.6161 2.6161 4.1581 4.1581 4.2063 4.2063 4.9621 4.9621 4.9825 4.9825 5.1033 5.1033 5.5743 5.5743 9.4687 9.4687 10.2021 10.2021 10.3341 10.3341 11.1379 11.1379 k = 0.2016 0.2016 0.2016 ( 3212 PWs) bands (ev): -12.2825 -12.2825 -10.4886 -10.4886 -10.4743 -10.4743 -6.1468 -6.1468 -4.2260 -4.2260 -4.2142 -4.2142 -2.0557 -2.0557 -2.0529 -2.0529 -2.0288 -2.0288 -0.1287 -0.1287 0.2736 0.2736 0.9772 0.9772 2.6346 2.6346 4.1168 4.1168 4.1656 4.1656 4.9761 4.9761 4.9967 4.9967 5.1187 5.1187 5.6059 5.6059 9.3609 9.3609 10.0859 10.0859 10.2417 10.2417 11.0930 11.0930 k = 0.2097 0.2097 0.2097 ( 3215 PWs) bands (ev): -12.2478 -12.2478 -10.5026 -10.5026 -10.4875 -10.4875 -6.2458 -6.2458 -4.2259 -4.2259 -4.2137 -4.2137 -2.0559 -2.0559 -2.0524 -2.0524 -2.0278 -2.0278 -0.0495 -0.0495 0.3490 0.3490 1.0590 1.0590 2.6588 2.6588 4.0746 4.0746 4.1241 4.1241 4.9903 4.9903 5.0110 5.0110 5.1344 5.1344 5.6323 5.6323 9.2509 9.2509 9.9675 9.9675 10.1510 10.1510 11.0499 11.0499 k = 0.2177 0.2177 0.2177 ( 3215 PWs) bands (ev): -12.2119 -12.2119 -10.5167 -10.5167 -10.5007 -10.5007 -6.3448 -6.3448 -4.2257 -4.2257 -4.2132 -4.2132 -2.0558 -2.0558 -2.0518 -2.0518 -2.0267 -2.0267 0.0320 0.0320 0.4266 0.4266 1.1374 1.1374 2.6891 2.6891 4.0317 4.0317 4.0820 4.0820 5.0047 5.0047 5.0255 5.0255 5.1503 5.1503 5.6531 5.6531 9.1387 9.1387 9.8470 9.8470 10.0620 10.0620 11.0093 11.0093 k = 0.2258 0.2258 0.2258 ( 3209 PWs) bands (ev): -12.1749 -12.1749 -10.5309 -10.5309 -10.5141 -10.5141 -6.4437 -6.4437 -4.2253 -4.2253 -4.2126 -4.2126 -2.0557 -2.0557 -2.0510 -2.0510 -2.0256 -2.0256 0.1155 0.1155 0.5064 0.5064 1.2121 1.2121 2.7255 2.7255 3.9883 3.9883 4.0395 4.0395 5.0191 5.0191 5.0401 5.0401 5.1665 5.1665 5.6677 5.6677 9.0244 9.0244 9.7246 9.7246 9.9748 9.9748 10.9717 10.9717 k = 0.2339 0.2339 0.2339 ( 3215 PWs) bands (ev): -12.1368 -12.1368 -10.5451 -10.5451 -10.5274 -10.5274 -6.5424 -6.5424 -4.2249 -4.2249 -4.2120 -4.2120 -2.0554 -2.0554 -2.0500 -2.0500 -2.0244 -2.0244 0.2010 0.2010 0.5882 0.5882 1.2829 1.2829 2.7683 2.7683 3.9444 3.9444 3.9966 3.9966 5.0335 5.0335 5.0547 5.0547 5.1829 5.1829 5.6757 5.6757 8.9082 8.9082 9.6003 9.6003 9.8892 9.8892 10.9376 10.9376 k = 0.2419 0.2419 0.2419 ( 3215 PWs) bands (ev): -12.0975 -12.0975 -10.5593 -10.5593 -10.5407 -10.5407 -6.6409 -6.6409 -4.2244 -4.2244 -4.2114 -4.2114 -2.0549 -2.0549 -2.0489 -2.0489 -2.0232 -2.0232 0.2886 0.2886 0.6720 0.6720 1.3498 1.3498 2.8174 2.8174 3.9003 3.9003 3.9535 3.9535 5.0478 5.0478 5.0692 5.0692 5.1994 5.1994 5.6768 5.6768 8.7902 8.7902 9.4745 9.4745 9.8052 9.8052 10.9077 10.9077 k = 0.2500 0.2500 0.2500 ( 3221 PWs) bands (ev): -12.0572 -12.0572 -10.5734 -10.5734 -10.5540 -10.5540 -6.7390 -6.7390 -4.2237 -4.2237 -4.2107 -4.2107 -2.0543 -2.0543 -2.0476 -2.0476 -2.0220 -2.0220 0.3781 0.3781 0.7576 0.7576 1.4128 1.4128 2.8726 2.8726 3.8561 3.8561 3.9102 3.9102 5.0619 5.0619 5.0837 5.0837 5.2161 5.2161 5.6709 5.6709 8.6704 8.6704 9.3473 9.3473 9.7223 9.7223 10.8824 10.8824 k = 0.2581 0.2581 0.2581 ( 3215 PWs) bands (ev): -12.0159 -12.0159 -10.5875 -10.5875 -10.5673 -10.5673 -6.8367 -6.8367 -4.2230 -4.2230 -4.2100 -4.2100 -2.0536 -2.0536 -2.0461 -2.0461 -2.0207 -2.0207 0.4695 0.4695 0.8451 0.8451 1.4722 1.4722 2.9336 2.9336 3.8118 3.8118 3.8670 3.8670 5.0758 5.0758 5.0980 5.0980 5.2328 5.2328 5.6578 5.6578 8.5492 8.5492 9.2188 9.2188 9.6402 9.6402 10.8624 10.8624 k = 0.2661 0.2661 0.2661 ( 3209 PWs) bands (ev): -11.9736 -11.9736 -10.6014 -10.6014 -10.5804 -10.5804 -6.9339 -6.9339 -4.2222 -4.2222 -4.2092 -4.2092 -2.0527 -2.0527 -2.0445 -2.0445 -2.0194 -2.0194 0.5627 0.5627 0.9343 0.9343 1.5283 1.5283 3.0001 3.0001 3.7678 3.7678 3.8240 3.8240 5.0895 5.0895 5.1122 5.1122 5.2495 5.2495 5.6374 5.6374 8.4265 8.4265 9.0891 9.0891 9.5585 9.5585 10.8479 10.8479 k = 0.2742 0.2742 0.2742 ( 3218 PWs) bands (ev): -11.9303 -11.9303 -10.6152 -10.6152 -10.5934 -10.5934 -7.0305 -7.0305 -4.2213 -4.2213 -4.2085 -4.2085 -2.0517 -2.0517 -2.0428 -2.0428 -2.0181 -2.0181 0.6576 0.6576 1.0251 1.0251 1.5816 1.5816 3.0714 3.0714 3.7239 3.7239 3.7811 3.7811 5.1028 5.1028 5.1262 5.1262 5.2662 5.2662 5.6100 5.6100 8.3025 8.3025 8.9585 8.9585 9.4767 9.4767 10.8393 10.8393 k = 0.2823 0.2823 0.2823 ( 3215 PWs) bands (ev): -11.8862 -11.8862 -10.6288 -10.6288 -10.6062 -10.6062 -7.1264 -7.1264 -4.2202 -4.2202 -4.2076 -4.2076 -2.0505 -2.0505 -2.0409 -2.0409 -2.0167 -2.0167 0.7543 0.7543 1.1175 1.1175 1.6324 1.6324 3.1470 3.1470 3.6805 3.6805 3.7386 3.7386 5.1157 5.1157 5.1400 5.1400 5.2828 5.2828 5.5756 5.5756 8.1776 8.1776 8.8271 8.8271 9.3944 9.3944 10.8368 10.8368 k = 0.2903 0.2903 0.2903 ( 3214 PWs) bands (ev): -11.8411 -11.8411 -10.6422 -10.6422 -10.6188 -10.6188 -7.2215 -7.2215 -4.2191 -4.2191 -4.2068 -4.2068 -2.0493 -2.0493 -2.0389 -2.0389 -2.0154 -2.0154 0.8525 0.8525 1.2112 1.2112 1.6813 1.6813 3.2263 3.2263 3.6376 3.6376 3.6966 3.6966 5.1282 5.1282 5.1535 5.1535 5.2994 5.2994 5.5348 5.5348 8.0517 8.0517 8.6950 8.6950 9.3112 9.3112 10.8401 10.8401 k = 0.2984 0.2984 0.2984 ( 3214 PWs) bands (ev): -11.7953 -11.7953 -10.6553 -10.6553 -10.6312 -10.6312 -7.3158 -7.3158 -4.2179 -4.2179 -4.2060 -4.2060 -2.0479 -2.0479 -2.0368 -2.0368 -2.0141 -2.0141 0.9523 0.9523 1.3063 1.3063 1.7288 1.7288 3.3085 3.3085 3.5955 3.5955 3.6552 3.6552 5.1403 5.1403 5.1669 5.1669 5.3158 5.3158 5.4879 5.4879 7.9252 7.9252 8.5624 8.5624 9.2269 9.2269 10.8493 10.8493 k = 0.3065 0.3065 0.3065 ( 3226 PWs) bands (ev): -11.7487 -11.7487 -10.6681 -10.6681 -10.6434 -10.6434 -7.4091 -7.4091 -4.2167 -4.2167 -4.2051 -4.2051 -2.0464 -2.0464 -2.0346 -2.0346 -2.0127 -2.0127 1.0535 1.0535 1.4026 1.4026 1.7754 1.7754 3.3926 3.3926 3.5545 3.5545 3.6145 3.6145 5.1519 5.1519 5.1800 5.1800 5.3319 5.3319 5.4354 5.4354 7.7982 7.7982 8.4295 8.4295 9.1411 9.1411 10.8637 10.8637 k = 0.3145 0.3145 0.3145 ( 3229 PWs) bands (ev): -11.7014 -11.7014 -10.6807 -10.6807 -10.6552 -10.6552 -7.5015 -7.5015 -4.2154 -4.2154 -4.2042 -4.2042 -2.0448 -2.0448 -2.0323 -2.0323 -2.0113 -2.0113 1.1561 1.1561 1.4999 1.4999 1.8215 1.8215 3.4741 3.4741 3.5186 3.5186 3.5745 3.5745 5.1629 5.1629 5.1928 5.1928 5.3477 5.3477 5.3780 5.3780 7.6710 7.6710 8.2964 8.2964 9.0539 9.0539 10.8831 10.8831 k = 0.3226 0.3226 0.3226 ( 3235 PWs) bands (ev): -11.6536 -11.6536 -10.6929 -10.6929 -10.6668 -10.6668 -7.5927 -7.5927 -4.2140 -4.2140 -4.2033 -4.2033 -2.0432 -2.0432 -2.0299 -2.0299 -2.0100 -2.0100 1.2599 1.2599 1.5981 1.5981 1.8676 1.8676 3.4695 3.4695 3.5354 3.5354 3.5708 3.5708 5.1733 5.1733 5.2055 5.2055 5.3160 5.3160 5.3638 5.3638 7.5438 7.5438 8.1633 8.1633 8.9652 8.9652 10.9067 10.9067 k = 0.3306 0.3306 0.3306 ( 3235 PWs) bands (ev): -11.6051 -11.6051 -10.7047 -10.7047 -10.6780 -10.6780 -7.6826 -7.6826 -4.2126 -4.2126 -4.2024 -4.2024 -2.0415 -2.0415 -2.0274 -2.0274 -2.0087 -2.0087 1.3649 1.3649 1.6971 1.6971 1.9139 1.9139 3.4320 3.4320 3.4974 3.4974 3.6571 3.6571 5.1826 5.1826 5.2179 5.2179 5.2514 5.2514 5.3790 5.3790 7.4169 7.4169 8.0303 8.0303 8.8749 8.8749 10.9339 10.9339 k = 0.3387 0.3387 0.3387 ( 3229 PWs) bands (ev): -11.5563 -11.5563 -10.7162 -10.7162 -10.6888 -10.6888 -7.7713 -7.7713 -4.2111 -4.2111 -4.2015 -4.2015 -2.0397 -2.0397 -2.0249 -2.0249 -2.0073 -2.0073 1.4708 1.4708 1.7967 1.7967 1.9608 1.9608 3.3947 3.3947 3.4604 3.4604 3.7437 3.7437 5.1759 5.1759 5.1997 5.1997 5.2302 5.2302 5.3940 5.3940 7.2906 7.2906 7.8977 7.8977 8.7832 8.7832 10.9640 10.9640 k = 0.3468 0.3468 0.3468 ( 3235 PWs) bands (ev): -11.5071 -11.5071 -10.7272 -10.7272 -10.6993 -10.6993 -7.8584 -7.8584 -4.2096 -4.2096 -4.2007 -4.2007 -2.0379 -2.0379 -2.0224 -2.0224 -2.0060 -2.0060 1.5776 1.5776 1.8966 1.8966 2.0087 2.0087 3.3584 3.3584 3.4246 3.4246 3.8289 3.8289 5.1105 5.1105 5.2043 5.2043 5.2423 5.2423 5.4086 5.4086 7.1653 7.1653 7.7656 7.7656 8.6901 8.6901 10.9962 10.9962 k = 0.3548 0.3548 0.3548 ( 3235 PWs) bands (ev): -11.4578 -11.4578 -10.7378 -10.7378 -10.7094 -10.7094 -7.9440 -7.9440 -4.2081 -4.2081 -4.1998 -4.1998 -2.0361 -2.0361 -2.0198 -2.0198 -2.0047 -2.0047 1.6851 1.6851 1.9967 1.9967 2.0577 2.0577 3.3233 3.3233 3.3900 3.3900 3.9110 3.9110 5.0406 5.0406 5.2127 5.2127 5.2543 5.2543 5.4227 5.4227 7.0412 7.0412 7.6342 7.6342 8.5959 8.5959 11.0299 11.0299 k = 0.3629 0.3629 0.3629 ( 3226 PWs) bands (ev): -11.4083 -11.4083 -10.7479 -10.7479 -10.7190 -10.7190 -8.0277 -8.0277 -4.2066 -4.2066 -4.1989 -4.1989 -2.0343 -2.0343 -2.0172 -2.0172 -2.0035 -2.0035 1.7929 1.7929 2.0967 2.0967 2.1081 2.1081 3.2896 3.2896 3.3569 3.3569 3.9881 3.9881 4.9715 4.9715 5.2212 5.2212 5.2663 5.2663 5.4363 5.4363 6.9189 6.9189 7.5038 7.5038 8.5008 8.5008 11.0644 11.0644 k = 0.3710 0.3710 0.3710 ( 3223 PWs) bands (ev): -11.3589 -11.3589 -10.7575 -10.7575 -10.7282 -10.7282 -8.1096 -8.1096 -4.2051 -4.2051 -4.1981 -4.1981 -2.0325 -2.0325 -2.0147 -2.0147 -2.0022 -2.0022 1.9009 1.9009 2.1603 2.1603 2.1964 2.1964 3.2574 3.2574 3.3252 3.3252 4.0577 4.0577 4.9058 4.9058 5.2298 5.2298 5.2783 5.2783 5.4494 5.4494 6.7989 6.7989 7.3745 7.3745 8.4050 8.4050 11.0990 11.0990 k = 0.3790 0.3790 0.3790 ( 3223 PWs) bands (ev): -11.3098 -11.3098 -10.7667 -10.7667 -10.7369 -10.7369 -8.1893 -8.1893 -4.2036 -4.2036 -4.1973 -4.1973 -2.0307 -2.0307 -2.0122 -2.0122 -2.0010 -2.0010 2.0084 2.0084 2.2146 2.2146 2.2953 2.2953 3.2268 3.2268 3.2950 3.2950 4.1159 4.1159 4.8468 4.8468 5.2389 5.2389 5.2905 5.2905 5.4619 5.4619 6.6816 6.6816 7.2467 7.2467 8.3088 8.3088 11.1333 11.1333 k = 0.3871 0.3871 0.3871 ( 3223 PWs) bands (ev): -11.2612 -11.2612 -10.7753 -10.7753 -10.7452 -10.7452 -8.2667 -8.2667 -4.2022 -4.2022 -4.1965 -4.1965 -2.0290 -2.0290 -2.0098 -2.0098 -1.9998 -1.9998 2.1147 2.1147 2.2717 2.2717 2.3932 2.3932 3.1980 3.1980 3.2665 3.2665 4.1575 4.1575 4.7988 4.7988 5.2488 5.2488 5.3028 5.3028 5.4738 5.4738 6.5680 6.5680 7.1205 7.1205 8.2124 8.2124 11.1667 11.1667 k = 0.3952 0.3952 0.3952 ( 3199 PWs) bands (ev): -11.2132 -11.2132 -10.7833 -10.7833 -10.7529 -10.7529 -8.3415 -8.3415 -4.2008 -4.2008 -4.1957 -4.1957 -2.0274 -2.0274 -2.0074 -2.0074 -1.9987 -1.9987 2.2178 2.2178 2.3332 2.3332 2.4896 2.4896 3.1709 3.1709 3.2398 3.2398 4.1768 4.1768 4.7663 4.7663 5.2603 5.2603 5.3156 5.3156 5.4851 5.4851 6.4587 6.4587 6.9964 6.9964 8.1164 8.1164 11.1988 11.1988 k = 0.4032 0.4032 0.4032 ( 3202 PWs) bands (ev): -11.1663 -11.1663 -10.7907 -10.7907 -10.7602 -10.7602 -8.4134 -8.4134 -4.1994 -4.1994 -4.1950 -4.1950 -2.0258 -2.0258 -2.0051 -2.0051 -1.9976 -1.9976 2.3138 2.3138 2.4028 2.4028 2.5838 2.5838 3.1458 3.1458 3.2149 3.2149 4.1704 4.1704 4.7512 4.7512 5.2744 5.2744 5.3289 5.3289 5.4956 5.4956 6.3548 6.3548 6.8746 6.8746 8.0210 8.0210 11.2294 11.2294 k = 0.4113 0.4113 0.4113 ( 3208 PWs) bands (ev): -11.1206 -11.1206 -10.7976 -10.7976 -10.7669 -10.7669 -8.4821 -8.4821 -4.1981 -4.1981 -4.1943 -4.1943 -2.0243 -2.0243 -2.0029 -2.0029 -1.9965 -1.9965 2.3971 2.3971 2.4853 2.4853 2.6754 2.6754 3.1228 3.1228 3.1920 3.1920 4.1397 4.1397 4.7500 4.7500 5.2923 5.2923 5.3429 5.3429 5.5055 5.5055 6.2573 6.2573 6.7556 6.7556 7.9268 7.9268 11.2582 11.2582 k = 0.4194 0.4194 0.4194 ( 3202 PWs) bands (ev): -11.0766 -11.0766 -10.8038 -10.8038 -10.7731 -10.7731 -8.5473 -8.5473 -4.1969 -4.1969 -4.1937 -4.1937 -2.0229 -2.0229 -2.0009 -2.0009 -1.9955 -1.9955 2.4692 2.4692 2.5787 2.5787 2.7635 2.7635 3.1021 3.1021 3.1713 3.1713 4.0904 4.0904 4.7550 4.7550 5.3152 5.3152 5.3579 5.3579 5.5146 5.5146 6.1677 6.1677 6.6397 6.6397 7.8342 7.8342 11.2849 11.2849 k = 0.4274 0.4274 0.4274 ( 3208 PWs) bands (ev): -11.0348 -11.0348 -10.8093 -10.8093 -10.7787 -10.7787 -8.6086 -8.6086 -4.1958 -4.1958 -4.1931 -4.1931 -2.0216 -2.0216 -1.9990 -1.9990 -1.9946 -1.9946 2.5361 2.5361 2.6759 2.6759 2.8471 2.8471 3.0841 3.0841 3.1532 3.1532 4.0289 4.0289 4.7585 4.7585 5.3434 5.3434 5.3741 5.3741 5.5230 5.5230 6.0871 6.0871 6.5276 6.5276 7.7441 7.7441 11.3094 11.3094 k = 0.4355 0.4355 0.4355 ( 3208 PWs) bands (ev): -10.9954 -10.9954 -10.8140 -10.8140 -10.7838 -10.7838 -8.6655 -8.6655 -4.1947 -4.1947 -4.1926 -4.1926 -2.0204 -2.0204 -1.9972 -1.9972 -1.9937 -1.9937 2.6012 2.6012 2.7716 2.7716 2.9245 2.9245 3.0695 3.0695 3.1385 3.1385 3.9600 3.9600 4.7552 4.7552 5.3767 5.3767 5.3918 5.3918 5.5306 5.5306 6.0171 6.0171 6.4197 6.4197 7.6572 7.6572 11.3315 11.3315 k = 0.4435 0.4435 0.4435 ( 3208 PWs) bands (ev): -10.9593 -10.9593 -10.8178 -10.8178 -10.7882 -10.7882 -8.7176 -8.7176 -4.1938 -4.1938 -4.1921 -4.1921 -2.0194 -2.0194 -1.9956 -1.9956 -1.9929 -1.9929 2.6655 2.6655 2.8617 2.8617 2.9924 2.9924 3.0604 3.0604 3.1298 3.1298 3.8871 3.8871 4.7427 4.7427 5.4114 5.4114 5.4132 5.4132 5.5374 5.5374 5.9589 5.9589 6.3167 6.3167 7.5744 7.5744 11.3512 11.3512 k = 0.4516 0.4516 0.4516 ( 3202 PWs) bands (ev): -10.9271 -10.9271 -10.8205 -10.8205 -10.7921 -10.7921 -8.7643 -8.7643 -4.1929 -4.1929 -4.1917 -4.1917 -2.0185 -2.0185 -1.9942 -1.9942 -1.9922 -1.9922 2.7288 2.7288 2.9376 2.9376 3.0414 3.0414 3.0635 3.0635 3.1351 3.1351 3.8129 3.8129 4.7212 4.7212 5.4329 5.4329 5.4499 5.4499 5.5434 5.5434 5.9135 5.9135 6.2194 6.2194 7.4971 7.4971 11.3684 11.3684 k = 0.4597 0.4597 0.4597 ( 3196 PWs) bands (ev): -10.8998 -10.8998 -10.8215 -10.8215 -10.7955 -10.7955 -8.8050 -8.8050 -4.1922 -4.1922 -4.1914 -4.1914 -2.0177 -2.0177 -1.9930 -1.9930 -1.9916 -1.9916 2.7902 2.7902 2.9813 2.9813 3.0600 3.0600 3.0955 3.0955 3.1653 3.1653 3.7393 3.7393 4.6929 4.6929 5.4567 5.4567 5.4835 5.4835 5.5488 5.5488 5.8815 5.8815 6.1288 6.1288 7.4267 7.4267 11.3831 11.3831 k = 0.4677 0.4677 0.4677 ( 3190 PWs) bands (ev): -10.8786 -10.8786 -10.8203 -10.8203 -10.7982 -10.7982 -8.8393 -8.8393 -4.1916 -4.1916 -4.1911 -4.1911 -2.0171 -2.0171 -1.9920 -1.9920 -1.9911 -1.9911 2.8470 2.8470 2.9956 2.9956 3.0607 3.0607 3.1525 3.1525 3.2065 3.2065 3.6686 3.6686 4.6608 4.6608 5.4826 5.4826 5.5106 5.5106 5.5535 5.5535 5.8626 5.8626 6.0462 6.0462 7.3649 7.3649 11.3951 11.3951 k = 0.4758 0.4758 0.4758 ( 3184 PWs) bands (ev): -10.8647 -10.8647 -10.8161 -10.8161 -10.8003 -10.8003 -8.8666 -8.8666 -4.1911 -4.1911 -4.1908 -4.1908 -2.0166 -2.0166 -1.9912 -1.9912 -1.9907 -1.9907 2.8943 2.8943 3.0051 3.0051 3.0573 3.0573 3.2099 3.2099 3.2439 3.2439 3.6035 3.6035 4.6292 4.6292 5.5098 5.5098 5.5295 5.5295 5.5579 5.5579 5.8546 5.8546 5.9734 5.9734 7.3138 7.3138 11.4045 11.4045 k = 0.4839 0.4839 0.4839 ( 3184 PWs) bands (ev): -10.8575 -10.8575 -10.8100 -10.8100 -10.8018 -10.8018 -8.8865 -8.8865 -4.1908 -4.1908 -4.1907 -4.1907 -2.0162 -2.0162 -1.9907 -1.9907 -1.9904 -1.9904 2.9248 2.9248 3.0217 3.0217 3.0538 3.0538 3.2561 3.2561 3.2725 3.2725 3.5483 3.5483 4.6022 4.6022 5.5361 5.5361 5.5403 5.5403 5.5617 5.5617 5.8540 5.8540 5.9137 5.9137 7.2752 7.2752 11.4112 11.4112 k = 0.4919 0.4919 0.4919 ( 3184 PWs) bands (ev): -10.8545 -10.8545 -10.8050 -10.8050 -10.8027 -10.8027 -8.8986 -8.8986 -4.1906 -4.1906 -4.1906 -4.1906 -2.0160 -2.0160 -1.9903 -1.9903 -1.9903 -1.9903 2.9381 2.9381 3.0416 3.0416 3.0515 3.0515 3.2860 3.2860 3.2903 3.2903 3.5097 3.5097 4.5840 4.5840 5.5454 5.5454 5.5570 5.5570 5.5644 5.5644 5.8561 5.8561 5.8724 5.8724 7.2512 7.2512 11.4152 11.4152 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -10.8537 -10.8537 -10.8030 -10.8030 -10.8030 -10.8030 -8.9027 -8.9027 -4.1905 -4.1905 -4.1905 -4.1905 -2.0159 -2.0159 -1.9902 -1.9902 -1.9902 -1.9902 2.9414 2.9414 3.0507 3.0507 3.0507 3.0507 3.2963 3.2963 3.2963 3.2963 3.4954 3.4954 4.5775 4.5775 5.5469 5.5469 5.5653 5.5653 5.5653 5.5653 5.8572 5.8572 5.8572 5.8572 7.2430 7.2430 11.4165 11.4165 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -10.8537 -10.8537 -10.8030 -10.8030 -10.8030 -10.8030 -8.9027 -8.9027 -4.1905 -4.1905 -4.1905 -4.1905 -2.0159 -2.0159 -1.9902 -1.9902 -1.9902 -1.9902 2.9414 2.9414 3.0507 3.0507 3.0507 3.0507 3.2963 3.2963 3.2963 3.2963 3.4954 3.4954 4.5775 4.5775 5.5469 5.5469 5.5653 5.5653 5.5653 5.5653 5.8572 5.8572 5.8572 5.8572 7.2430 7.2430 11.4165 11.4165 k = 0.4902 0.5000 0.4902 ( 3184 PWs) bands (ev): -10.8545 -10.8545 -10.8049 -10.8049 -10.8028 -10.8028 -8.8987 -8.8987 -4.1906 -4.1906 -4.1906 -4.1906 -2.0160 -2.0160 -1.9903 -1.9903 -1.9902 -1.9902 2.9382 2.9382 3.0419 3.0419 3.0514 3.0514 3.2838 3.2838 3.2927 3.2927 3.5095 3.5095 4.5839 4.5839 5.5455 5.5455 5.5569 5.5569 5.5645 5.5645 5.8570 5.8570 5.8712 5.8712 7.2511 7.2511 11.4152 11.4152 k = 0.4804 0.5000 0.4804 ( 3184 PWs) bands (ev): -10.8573 -10.8573 -10.8098 -10.8098 -10.8021 -10.8021 -8.8868 -8.8868 -4.1908 -4.1908 -4.1906 -4.1906 -2.0162 -2.0162 -1.9907 -1.9907 -1.9904 -1.9904 2.9252 2.9252 3.0224 3.0224 3.0534 3.0534 3.2477 3.2477 3.2820 3.2820 3.5477 3.5477 4.6017 4.6017 5.5356 5.5356 5.5408 5.5408 5.5623 5.5623 5.8571 5.8571 5.9096 5.9096 7.2749 7.2749 11.4112 11.4112 k = 0.4706 0.5000 0.4706 ( 3184 PWs) bands (ev): -10.8639 -10.8639 -10.8161 -10.8161 -10.8008 -10.8008 -8.8672 -8.8672 -4.1912 -4.1912 -4.1908 -4.1908 -2.0165 -2.0165 -1.9913 -1.9913 -1.9906 -1.9906 2.8955 2.8955 3.0063 3.0063 3.0563 3.0563 3.1911 3.1911 3.2648 3.2648 3.6024 3.6024 4.6281 4.6281 5.5077 5.5077 5.5318 5.5318 5.5594 5.5594 5.8590 5.8590 5.9657 5.9657 7.3134 7.3134 11.4046 11.4046 k = 0.4608 0.5000 0.4608 ( 3186 PWs) bands (ev): -10.8764 -10.8764 -10.8212 -10.8212 -10.7989 -10.7989 -8.8402 -8.8402 -4.1917 -4.1917 -4.1910 -4.1910 -2.0170 -2.0170 -1.9922 -1.9922 -1.9909 -1.9909 2.8493 2.8493 2.9985 2.9985 3.0586 3.0586 3.1191 3.1191 3.2426 3.2426 3.6673 3.6673 4.6591 4.6591 5.4779 5.4779 5.5177 5.5177 5.5561 5.5561 5.8647 5.8647 6.0350 6.0350 7.3651 7.3651 11.3954 11.3954 k = 0.4510 0.5000 0.4510 ( 3194 PWs) bands (ev): -10.8956 -10.8956 -10.8242 -10.8242 -10.7963 -10.7963 -8.8064 -8.8064 -4.1923 -4.1923 -4.1912 -4.1912 -2.0177 -2.0177 -1.9932 -1.9932 -1.9913 -1.9913 2.7936 2.7936 2.9880 2.9880 3.0338 3.0338 3.0674 3.0674 3.2182 3.2182 3.7383 3.7383 4.6913 4.6913 5.4482 5.4482 5.4985 5.4985 5.5524 5.5524 5.8758 5.8758 6.1150 6.1150 7.4283 7.4283 11.3836 11.3836 k = 0.4412 0.5000 0.4412 ( 3196 PWs) bands (ev): -10.9206 -10.9206 -10.8254 -10.8254 -10.7928 -10.7928 -8.7661 -8.7661 -4.1931 -4.1931 -4.1915 -4.1915 -2.0184 -2.0184 -1.9946 -1.9946 -1.9918 -1.9918 2.7335 2.7335 2.9200 2.9200 3.0027 3.0027 3.0653 3.0653 3.1966 3.1966 3.8128 3.8128 4.7219 4.7219 5.4194 5.4194 5.4753 5.4753 5.5484 5.5484 5.8931 5.8931 6.2044 6.2044 7.5013 7.5013 11.3693 11.3693 k = 0.4314 0.5000 0.4314 ( 3204 PWs) bands (ev): -10.9502 -10.9502 -10.8257 -10.8257 -10.7883 -10.7883 -8.7200 -8.7200 -4.1939 -4.1939 -4.1919 -4.1919 -2.0193 -2.0193 -1.9961 -1.9961 -1.9924 -1.9924 2.6712 2.6712 2.8181 2.8181 2.9847 2.9847 3.0652 3.0652 3.1847 3.1847 3.8892 3.8892 4.7491 4.7491 5.3912 5.3912 5.4496 5.4496 5.5438 5.5438 5.9166 5.9166 6.3024 6.3024 7.5825 7.5825 11.3525 11.3525 k = 0.4216 0.5000 0.4216 ( 3200 PWs) bands (ev): -10.9835 -10.9835 -10.8256 -10.8256 -10.7828 -10.7828 -8.6686 -8.6686 -4.1949 -4.1949 -4.1923 -4.1923 -2.0204 -2.0204 -1.9978 -1.9978 -1.9930 -1.9930 2.6074 2.6074 2.7092 2.7092 2.9497 2.9497 3.0698 3.0698 3.1851 3.1851 3.9663 3.9663 4.7721 4.7721 5.3630 5.3630 5.4233 5.4233 5.5386 5.5386 5.9461 5.9461 6.4083 6.4083 7.6703 7.6703 11.3332 11.3332 k = 0.4118 0.5000 0.4118 ( 3208 PWs) bands (ev): -11.0197 -11.0197 -10.8253 -10.8253 -10.7763 -10.7763 -8.6124 -8.6124 -4.1960 -4.1960 -4.1928 -4.1928 -2.0215 -2.0215 -1.9996 -1.9996 -1.9937 -1.9937 2.5393 2.5393 2.6006 2.6006 2.8976 2.8976 3.0799 3.0799 3.1954 3.1954 4.0429 4.0429 4.7910 4.7910 5.3340 5.3340 5.3984 5.3984 5.5328 5.5328 5.9807 5.9807 6.5212 6.5212 7.7637 7.7637 11.3117 11.3117 k = 0.4020 0.5000 0.4020 ( 3214 PWs) bands (ev): -11.0582 -11.0582 -10.8251 -10.8251 -10.7687 -10.7687 -8.5519 -8.5519 -4.1972 -4.1972 -4.1933 -4.1933 -2.0228 -2.0228 -2.0017 -2.0017 -1.9945 -1.9945 2.4511 2.4511 2.5098 2.5098 2.8331 2.8331 3.0940 3.0940 3.2125 3.2125 4.1179 4.1179 4.8065 4.8065 5.3038 5.3038 5.3758 5.3758 5.5264 5.5264 6.0196 6.0196 6.6405 6.6405 7.8615 7.8615 11.2881 11.2881 k = 0.3922 0.5000 0.3922 ( 3210 PWs) bands (ev): -11.0986 -11.0986 -10.8250 -10.8250 -10.7602 -10.7602 -8.4875 -8.4875 -4.1985 -4.1985 -4.1938 -4.1938 -2.0241 -2.0241 -2.0039 -2.0039 -1.9953 -1.9953 2.3387 2.3387 2.4426 2.4426 2.7596 2.7596 3.1108 3.1108 3.2342 3.2342 4.1902 4.1902 4.8196 4.8196 5.2728 5.2728 5.3556 5.3556 5.5193 5.5193 6.0621 6.0621 6.7653 6.7653 7.9628 7.9628 11.2624 11.2624 k = 0.3824 0.5000 0.3824 ( 3216 PWs) bands (ev): -11.1403 -11.1403 -10.8249 -10.8249 -10.7507 -10.7507 -8.4196 -8.4196 -4.1998 -4.1998 -4.1944 -4.1944 -2.0256 -2.0256 -2.0062 -2.0062 -1.9962 -1.9962 2.2190 2.2190 2.3830 2.3830 2.6791 2.6791 3.1299 3.1299 3.2597 3.2597 4.2584 4.2584 4.8320 4.8320 5.2419 5.2419 5.3374 5.3374 5.5116 5.5116 6.1074 6.1074 6.8949 6.8949 8.0669 8.0669 11.2349 11.2349 k = 0.3725 0.5000 0.3725 ( 3224 PWs) bands (ev): -11.1830 -11.1830 -10.8250 -10.8250 -10.7404 -10.7404 -8.3487 -8.3487 -4.2012 -4.2012 -4.1951 -4.1951 -2.0272 -2.0272 -2.0087 -2.0087 -1.9972 -1.9972 2.0971 2.0971 2.3266 2.3266 2.5928 2.5928 3.1507 3.1507 3.2883 3.2883 4.3208 4.3208 4.8455 4.8455 5.2115 5.2115 5.3206 5.3206 5.5031 5.5031 6.1551 6.1551 7.0286 7.0286 8.1731 8.1731 11.2059 11.2059 k = 0.3627 0.5000 0.3627 ( 3224 PWs) bands (ev): -11.2264 -11.2264 -10.8251 -10.8251 -10.7292 -10.7292 -8.2750 -8.2750 -4.2027 -4.2027 -4.1958 -4.1958 -2.0288 -2.0288 -2.0112 -2.0112 -1.9982 -1.9982 1.9746 1.9746 2.2724 2.2724 2.5017 2.5017 3.1732 3.1732 3.3197 3.3197 4.3756 4.3756 4.8619 4.8619 5.1825 5.1825 5.3047 5.3047 5.4940 5.4940 6.2047 6.2047 7.1657 7.1657 8.2809 8.2809 11.1754 11.1754 k = 0.3529 0.5000 0.3529 ( 3214 PWs) bands (ev): -11.2703 -11.2703 -10.8254 -10.8254 -10.7173 -10.7173 -8.1989 -8.1989 -4.2042 -4.2042 -4.1965 -4.1965 -2.0304 -2.0304 -2.0138 -2.0138 -1.9992 -1.9992 1.8521 1.8521 2.2203 2.2203 2.4066 2.4066 3.1973 3.1973 3.3537 3.3537 4.4211 4.4211 4.8830 4.8830 5.1552 5.1552 5.2895 5.2895 5.4842 5.4842 6.2558 6.2558 7.3054 7.3054 8.3896 8.3896 11.1440 11.1440 k = 0.3431 0.5000 0.3431 ( 3210 PWs) bands (ev): -11.3143 -11.3143 -10.8257 -10.8257 -10.7046 -10.7046 -8.1207 -8.1207 -4.2057 -4.2057 -4.1973 -4.1973 -2.0322 -2.0322 -2.0165 -2.0165 -2.0003 -2.0003 1.7301 1.7301 2.1697 2.1697 2.3085 2.3085 3.2227 3.2227 3.3900 3.3900 4.4560 4.4560 4.9100 4.9100 5.1300 5.1300 5.2745 5.2745 5.4737 5.4737 6.3081 6.3081 7.4474 7.4474 8.4990 8.4990 11.1117 11.1117 k = 0.3333 0.5000 0.3333 ( 3218 PWs) bands (ev): -11.3583 -11.3583 -10.8261 -10.8261 -10.6913 -10.6913 -8.0405 -8.0405 -4.2073 -4.2073 -4.1981 -4.1981 -2.0339 -2.0339 -2.0193 -2.0193 -2.0015 -2.0015 1.6090 1.6090 2.1198 2.1198 2.2088 2.2088 3.2495 3.2495 3.4285 3.4285 4.4801 4.4801 4.9425 4.9425 5.1075 5.1075 5.2598 5.2598 5.4625 5.4625 6.3614 6.3614 7.5908 7.5908 8.6085 8.6085 11.0789 11.0789 k = 0.3235 0.5000 0.3235 ( 3214 PWs) bands (ev): -11.4021 -11.4021 -10.8266 -10.8266 -10.6773 -10.6773 -7.9586 -7.9586 -4.2088 -4.2088 -4.1989 -4.1989 -2.0356 -2.0356 -2.0222 -2.0222 -2.0027 -2.0027 1.4891 1.4891 2.0646 2.0646 2.1139 2.1139 3.2775 3.2775 3.4691 3.4691 4.4945 4.4945 4.9778 4.9778 5.0892 5.0892 5.2451 5.2451 5.4506 5.4506 6.4154 6.4154 7.7354 7.7354 8.7178 8.7178 11.0459 11.0459 k = 0.3137 0.5000 0.3137 ( 3214 PWs) bands (ev): -11.4455 -11.4455 -10.8271 -10.8271 -10.6628 -10.6628 -7.8753 -7.8753 -4.2103 -4.2103 -4.1998 -4.1998 -2.0373 -2.0373 -2.0250 -2.0250 -2.0039 -2.0039 1.3706 1.3706 1.9811 1.9811 2.0473 2.0473 3.3067 3.3067 3.5116 3.5116 4.5010 4.5010 5.0080 5.0080 5.0811 5.0811 5.2305 5.2305 5.4380 5.4380 6.4701 6.4701 7.8806 7.8806 8.8265 8.8265 11.0129 11.0129 k = 0.3039 0.5000 0.3039 ( 3226 PWs) bands (ev): -11.4884 -11.4884 -10.8277 -10.8277 -10.6478 -10.6478 -7.7907 -7.7907 -4.2119 -4.2119 -4.2007 -4.2007 -2.0390 -2.0390 -2.0280 -2.0280 -2.0052 -2.0052 1.2538 1.2538 1.8776 1.8776 2.0012 2.0012 3.3370 3.3370 3.5559 3.5559 4.5014 4.5014 5.0167 5.0167 5.0975 5.0975 5.2158 5.2158 5.4247 5.4247 6.5253 6.5253 8.0260 8.0260 8.9343 8.9343 10.9804 10.9804 k = 0.2941 0.5000 0.2941 ( 3226 PWs) bands (ev): -11.5307 -11.5307 -10.8284 -10.8284 -10.6323 -10.6323 -7.7050 -7.7050 -4.2133 -4.2133 -4.2017 -4.2017 -2.0407 -2.0407 -2.0309 -2.0309 -2.0065 -2.0065 1.1389 1.1389 1.7695 1.7695 1.9604 1.9604 3.3684 3.3684 3.6018 3.6018 4.4974 4.4974 5.0080 5.0080 5.1327 5.1327 5.2012 5.2012 5.4107 5.4107 6.5808 6.5808 8.1711 8.1711 9.0409 9.0409 10.9484 10.9484 k = 0.2843 0.5000 0.2843 ( 3216 PWs) bands (ev): -11.5722 -11.5722 -10.8291 -10.8291 -10.6164 -10.6164 -7.6184 -7.6184 -4.2148 -4.2148 -4.2026 -4.2026 -2.0423 -2.0423 -2.0339 -2.0339 -2.0079 -2.0079 1.0259 1.0259 1.6597 1.6597 1.9225 1.9225 3.4008 3.4008 3.6493 3.6493 4.4903 4.4903 4.9949 4.9949 5.1718 5.1718 5.1865 5.1865 5.3960 5.3960 6.6365 6.6365 8.3157 8.3157 9.1460 9.1460 10.9173 10.9173 k = 0.2745 0.5000 0.2745 ( 3220 PWs) bands (ev): -11.6128 -11.6128 -10.8299 -10.8299 -10.6002 -10.6002 -7.5311 -7.5311 -4.2162 -4.2162 -4.2036 -4.2036 -2.0439 -2.0439 -2.0368 -2.0368 -2.0093 -2.0093 0.9152 0.9152 1.5491 1.5491 1.8869 1.8869 3.4342 3.4342 3.6980 3.6980 4.4811 4.4811 4.9813 4.9813 5.1717 5.1717 5.2100 5.2100 5.3807 5.3807 6.6922 6.6922 8.4593 8.4593 9.2491 9.2491 10.8873 10.8873 k = 0.2647 0.5000 0.2647 ( 3224 PWs) bands (ev): -11.6526 -11.6526 -10.8307 -10.8307 -10.5836 -10.5836 -7.4433 -7.4433 -4.2176 -4.2176 -4.2046 -4.2046 -2.0454 -2.0454 -2.0398 -2.0398 -2.0108 -2.0108 0.8067 0.8067 1.4382 1.4382 1.8535 1.8535 3.4684 3.4684 3.7480 3.7480 4.4705 4.4705 4.9682 4.9682 5.1570 5.1570 5.2452 5.2452 5.3647 5.3647 6.7478 6.7478 8.6014 8.6014 9.3500 9.3500 10.8585 10.8585 k = 0.2549 0.5000 0.2549 ( 3212 PWs) bands (ev): -11.6913 -11.6913 -10.8316 -10.8316 -10.5669 -10.5669 -7.3551 -7.3551 -4.2189 -4.2189 -4.2057 -4.2057 -2.0471 -2.0471 -2.0426 -2.0426 -2.0123 -2.0123 0.7007 0.7007 1.3273 1.3273 1.8221 1.8221 3.5035 3.5035 3.7990 3.7990 4.4592 4.4592 4.9557 4.9557 5.1424 5.1424 5.2764 5.2764 5.3482 5.3482 6.8030 6.8030 8.7418 8.7418 9.4483 9.4483 10.8312 10.8312 k = 0.2451 0.5000 0.2451 ( 3212 PWs) bands (ev): -11.7290 -11.7290 -10.8325 -10.8325 -10.5499 -10.5499 -7.2667 -7.2667 -4.2202 -4.2202 -4.2067 -4.2067 -2.0490 -2.0490 -2.0450 -2.0450 -2.0138 -2.0138 0.5973 0.5973 1.2168 1.2168 1.7927 1.7927 3.5393 3.5393 3.8509 3.8509 4.4475 4.4475 4.9440 4.9440 5.1279 5.1279 5.3023 5.3023 5.3321 5.3321 6.8577 6.8577 8.8800 8.8800 9.5434 9.5434 10.8057 10.8057 k = 0.2353 0.5000 0.2353 ( 3216 PWs) bands (ev): -11.7655 -11.7655 -10.8334 -10.8334 -10.5329 -10.5329 -7.1783 -7.1783 -4.2214 -4.2214 -4.2078 -4.2078 -2.0514 -2.0514 -2.0469 -2.0469 -2.0154 -2.0154 0.4965 0.4965 1.1071 1.1071 1.7652 1.7652 3.5757 3.5757 3.9034 3.9034 4.4357 4.4357 4.9330 4.9330 5.1136 5.1136 5.3082 5.3082 5.3307 5.3307 6.9117 6.9117 9.0155 9.0155 9.6348 9.6348 10.7823 10.7823 k = 0.2255 0.5000 0.2255 ( 3210 PWs) bands (ev): -11.8008 -11.8008 -10.8344 -10.8344 -10.5158 -10.5158 -7.0901 -7.0901 -4.2226 -4.2226 -4.2088 -4.2088 -2.0542 -2.0542 -2.0482 -2.0482 -2.0170 -2.0170 0.3985 0.3985 0.9985 0.9985 1.7395 1.7395 3.6128 3.6128 3.9565 3.9565 4.4242 4.4242 4.9228 4.9228 5.0994 5.0994 5.2914 5.2914 5.3466 5.3466 6.9648 6.9648 9.1478 9.1478 9.7219 9.7219 10.7615 10.7615 k = 0.2157 0.5000 0.2157 ( 3214 PWs) bands (ev): -11.8349 -11.8349 -10.8354 -10.8354 -10.4988 -10.4988 -7.0023 -7.0023 -4.2237 -4.2237 -4.2099 -4.2099 -2.0573 -2.0573 -2.0492 -2.0492 -2.0187 -2.0187 0.3034 0.3034 0.8913 0.8913 1.7157 1.7157 3.6504 3.6504 4.0098 4.0098 4.4131 4.4131 4.9132 4.9132 5.0855 5.0855 5.2722 5.2722 5.3595 5.3595 7.0167 7.0167 9.2764 9.2764 9.8039 9.8039 10.7442 10.7442 k = 0.2059 0.5000 0.2059 ( 3210 PWs) bands (ev): -11.8677 -11.8677 -10.8364 -10.8364 -10.4819 -10.4819 -6.9150 -6.9150 -4.2247 -4.2247 -4.2110 -4.2110 -2.0605 -2.0605 -2.0501 -2.0501 -2.0204 -2.0204 0.2112 0.2112 0.7859 0.7859 1.6935 1.6935 3.6884 3.6884 4.0632 4.0632 4.4026 4.4026 4.9043 4.9043 5.0718 5.0718 5.2521 5.2521 5.3680 5.3680 7.0674 7.0674 9.4004 9.4004 9.8799 9.8799 10.7313 10.7313 k = 0.1961 0.5000 0.1961 ( 3214 PWs) bands (ev): -11.8992 -11.8992 -10.8374 -10.8374 -10.4651 -10.4651 -6.8286 -6.8286 -4.2257 -4.2257 -4.2120 -4.2120 -2.0638 -2.0638 -2.0507 -2.0507 -2.0222 -2.0222 0.1220 0.1220 0.6826 0.6826 1.6731 1.6731 3.7268 3.7268 4.1164 4.1164 4.3927 4.3927 4.8960 4.8960 5.0585 5.0585 5.2312 5.2312 5.3722 5.3722 7.1166 7.1166 9.5190 9.5190 9.9491 9.9491 10.7243 10.7243 k = 0.1863 0.5000 0.1863 ( 3222 PWs) bands (ev): -11.9294 -11.9294 -10.8385 -10.8385 -10.4485 -10.4485 -6.7431 -6.7431 -4.2266 -4.2266 -4.2131 -4.2131 -2.0672 -2.0672 -2.0512 -2.0512 -2.0241 -2.0241 0.0359 0.0359 0.5817 0.5817 1.6543 1.6543 3.7654 3.7654 4.1693 4.1693 4.3836 4.3836 4.8884 4.8884 5.0455 5.0455 5.2097 5.2097 5.3722 5.3722 7.1641 7.1641 9.6306 9.6306 10.0108 10.0108 10.7247 10.7247 k = 0.1765 0.5000 0.1765 ( 3226 PWs) bands (ev): -11.9581 -11.9581 -10.8395 -10.8395 -10.4323 -10.4323 -6.6589 -6.6589 -4.2274 -4.2274 -4.2142 -4.2142 -2.0706 -2.0706 -2.0517 -2.0517 -2.0259 -2.0259 -0.0470 -0.0470 0.4836 0.4836 1.6370 1.6370 3.8042 3.8042 4.2214 4.2214 4.3753 4.3753 4.8814 4.8814 5.0329 5.0329 5.1876 5.1876 5.3684 5.3684 7.2098 7.2098 9.7328 9.7328 10.0655 10.0655 10.7340 10.7340 k = 0.1667 0.5000 0.1667 ( 3232 PWs) bands (ev): -11.9855 -11.9855 -10.8406 -10.8406 -10.4164 -10.4164 -6.5763 -6.5763 -4.2282 -4.2282 -4.2152 -4.2152 -2.0741 -2.0741 -2.0520 -2.0520 -2.0279 -2.0279 -0.1268 -0.1268 0.3886 0.3886 1.6212 1.6212 3.8432 3.8432 4.2726 4.2726 4.3679 4.3679 4.8752 4.8752 5.0207 5.0207 5.1648 5.1648 5.3611 5.3611 7.2536 7.2536 9.8220 9.8220 10.1158 10.1158 10.7532 10.7532 k = 0.1569 0.5000 0.1569 ( 3228 PWs) bands (ev): -12.0114 -12.0114 -10.8416 -10.8416 -10.4010 -10.4010 -6.4954 -6.4954 -4.2290 -4.2290 -4.2163 -4.2163 -2.0776 -2.0776 -2.0522 -2.0522 -2.0299 -2.0299 -0.2034 -0.2034 0.2972 0.2972 1.6069 1.6069 3.8821 3.8821 4.3224 4.3224 4.3616 4.3616 4.8696 4.8696 5.0091 5.0091 5.1416 5.1416 5.3507 5.3507 7.2953 7.2953 9.8925 9.8925 10.1670 10.1670 10.7821 10.7821 k = 0.1471 0.5000 0.1471 ( 3220 PWs) bands (ev): -12.0358 -12.0358 -10.8426 -10.8426 -10.3861 -10.3861 -6.4166 -6.4166 -4.2297 -4.2297 -4.2173 -4.2173 -2.0811 -2.0811 -2.0524 -2.0524 -2.0319 -2.0319 -0.2766 -0.2766 0.2097 0.2097 1.5939 1.5939 3.9209 3.9209 4.3548 4.3548 4.3721 4.3721 4.8648 4.8648 4.9980 4.9980 5.1178 5.1178 5.3376 5.3376 7.3349 7.3349 9.9395 9.9395 10.2248 10.2248 10.8198 10.8198 k = 0.1373 0.5000 0.1373 ( 3232 PWs) bands (ev): -12.0588 -12.0588 -10.8436 -10.8436 -10.3718 -10.3718 -6.3402 -6.3402 -4.2304 -4.2304 -4.2183 -4.2183 -2.0847 -2.0847 -2.0525 -2.0525 -2.0340 -2.0340 -0.3466 -0.3466 0.1265 0.1265 1.5822 1.5822 3.9594 3.9594 4.3508 4.3508 4.4180 4.4180 4.8609 4.8609 4.9874 4.9874 5.0935 5.0935 5.3222 5.3222 7.3723 7.3723 9.9636 9.9636 10.2904 10.2904 10.8643 10.8643 k = 0.1275 0.5000 0.1275 ( 3228 PWs) bands (ev): -12.0802 -12.0802 -10.8445 -10.8445 -10.3581 -10.3581 -6.2666 -6.2666 -4.2310 -4.2310 -4.2193 -4.2193 -2.0882 -2.0882 -2.0525 -2.0525 -2.0362 -2.0362 -0.4131 -0.4131 0.0479 0.0479 1.5717 1.5717 3.9976 3.9976 4.3471 4.3471 4.4622 4.4622 4.8580 4.8580 4.9775 4.9775 5.0689 5.0689 5.3051 5.3051 7.4073 7.4073 9.9701 9.9701 10.3604 10.3604 10.9134 10.9134 k = 0.1176 0.5000 0.1176 ( 3232 PWs) bands (ev): -12.1002 -12.1002 -10.8454 -10.8454 -10.3452 -10.3452 -6.1961 -6.1961 -4.2316 -4.2316 -4.2203 -4.2203 -2.0917 -2.0917 -2.0525 -2.0525 -2.0383 -2.0383 -0.4760 -0.4760 -0.0258 -0.0258 1.5624 1.5624 4.0352 4.0352 4.3443 4.3443 4.5037 4.5037 4.8562 4.8562 4.9681 4.9681 5.0440 5.0440 5.2866 5.2866 7.4399 7.4399 9.9649 9.9649 10.4308 10.4308 10.9653 10.9653 k = 0.1078 0.5000 0.1078 ( 3236 PWs) bands (ev): -12.1185 -12.1185 -10.8463 -10.8463 -10.3330 -10.3330 -6.1291 -6.1291 -4.2321 -4.2321 -4.2212 -4.2212 -2.0952 -2.0952 -2.0525 -2.0525 -2.0406 -2.0406 -0.5353 -0.5353 -0.0942 -0.0942 1.5542 1.5542 4.0721 4.0721 4.3424 4.3424 4.5421 4.5421 4.8556 4.8556 4.9595 4.9595 5.0190 5.0190 5.2674 5.2674 7.4702 7.4702 9.9526 9.9526 10.4985 10.4985 11.0182 11.0182 k = 0.0980 0.5000 0.0980 ( 3216 PWs) bands (ev): -12.1354 -12.1354 -10.8471 -10.8471 -10.3216 -10.3216 -6.0659 -6.0659 -4.2326 -4.2326 -4.2221 -4.2221 -2.0986 -2.0986 -2.0525 -2.0525 -2.0428 -2.0428 -0.5908 -0.5908 -0.1570 -0.1570 1.5469 1.5469 4.1080 4.1080 4.3412 4.3412 4.5769 4.5769 4.8565 4.8565 4.9515 4.9515 4.9938 4.9938 5.2477 5.2477 7.4979 7.4979 9.9361 9.9361 10.5622 10.5622 11.0705 11.0705 k = 0.0882 0.5000 0.0882 ( 3224 PWs) bands (ev): -12.1506 -12.1506 -10.8479 -10.8479 -10.3112 -10.3112 -6.0071 -6.0071 -4.2331 -4.2331 -4.2230 -4.2230 -2.1019 -2.1019 -2.0524 -2.0524 -2.0450 -2.0450 -0.6423 -0.6423 -0.2141 -0.2141 1.5406 1.5406 4.1428 4.1428 4.3409 4.3409 4.6077 4.6077 4.8589 4.8589 4.9443 4.9443 4.9689 4.9689 5.2281 5.2281 7.5231 7.5231 9.9175 9.9175 10.6207 10.6207 11.1211 11.1211 k = 0.0784 0.5000 0.0784 ( 3220 PWs) bands (ev): -12.1643 -12.1643 -10.8485 -10.8485 -10.3017 -10.3017 -5.9529 -5.9529 -4.2335 -4.2335 -4.2238 -4.2238 -2.1051 -2.1051 -2.0524 -2.0524 -2.0471 -2.0471 -0.6894 -0.6894 -0.2654 -0.2654 1.5352 1.5352 4.1759 4.1759 4.3413 4.3413 4.6341 4.6341 4.8630 4.8630 4.9379 4.9379 4.9444 4.9444 5.2091 5.2091 7.5457 7.5457 9.8981 9.8981 10.6736 10.6736 11.1690 11.1690 k = 0.0686 0.5000 0.0686 ( 3228 PWs) bands (ev): -12.1764 -12.1764 -10.8492 -10.8492 -10.2932 -10.2932 -5.9039 -5.9039 -4.2338 -4.2338 -4.2246 -4.2246 -2.1081 -2.1081 -2.0523 -2.0523 -2.0491 -2.0491 -0.7320 -0.7320 -0.3106 -0.3106 1.5306 1.5306 4.2070 4.2070 4.3426 4.3426 4.6560 4.6560 4.8685 4.8685 4.9203 4.9203 4.9325 4.9325 5.1911 5.1911 7.5657 7.5657 9.8791 9.8791 10.7206 10.7206 11.2132 11.2132 k = 0.0588 0.5000 0.0588 ( 3220 PWs) bands (ev): -12.1869 -12.1869 -10.8497 -10.8497 -10.2857 -10.2857 -5.8603 -5.8603 -4.2342 -4.2342 -4.2253 -4.2253 -2.1109 -2.1109 -2.0524 -2.0524 -2.0509 -2.0509 -0.7697 -0.7697 -0.3498 -0.3498 1.5267 1.5267 4.2354 4.2354 4.3448 4.3448 4.6735 4.6735 4.8751 4.8751 4.8974 4.8974 4.9280 4.9280 5.1745 5.1745 7.5832 7.5832 9.8613 9.8613 10.7615 10.7615 11.2530 11.2530 k = 0.0490 0.5000 0.0490 ( 3220 PWs) bands (ev): -12.1958 -12.1958 -10.8502 -10.8502 -10.2793 -10.2793 -5.8227 -5.8227 -4.2345 -4.2345 -4.2259 -4.2259 -2.1133 -2.1133 -2.0531 -2.0531 -2.0519 -2.0519 -0.8022 -0.8022 -0.3829 -0.3829 1.5235 1.5235 4.2603 4.2603 4.3480 4.3480 4.6870 4.6870 4.8761 4.8761 4.8822 4.8822 4.9245 4.9245 5.1597 5.1597 7.5980 7.5980 9.8452 9.8452 10.7962 10.7962 11.2878 11.2878 k = 0.0392 0.5000 0.0392 ( 3220 PWs) bands (ev): -12.2031 -12.2031 -10.8506 -10.8506 -10.2740 -10.2740 -5.7914 -5.7914 -4.2347 -4.2347 -4.2264 -4.2264 -2.1154 -2.1154 -2.0545 -2.0545 -2.0520 -2.0520 -0.8293 -0.8293 -0.4099 -0.4099 1.5210 1.5210 4.2807 4.2807 4.3526 4.3526 4.6969 4.6969 4.8570 4.8570 4.8885 4.8885 4.9224 4.9224 5.1470 5.1470 7.6101 7.6101 9.8315 9.8315 10.8246 10.8246 11.3169 11.3169 k = 0.0294 0.5000 0.0294 ( 3232 PWs) bands (ev): -12.2088 -12.2088 -10.8509 -10.8509 -10.2699 -10.2699 -5.7667 -5.7667 -4.2349 -4.2349 -4.2269 -4.2269 -2.1171 -2.1171 -2.0557 -2.0557 -2.0520 -2.0520 -0.8507 -0.8507 -0.4309 -0.4309 1.5190 1.5190 4.2957 4.2957 4.3585 4.3585 4.7039 4.7039 4.8408 4.8408 4.8934 4.8934 4.9216 4.9216 5.1368 5.1368 7.6195 7.6195 9.8204 9.8204 10.8467 10.8467 11.3400 11.3400 k = 0.0196 0.5000 0.0196 ( 3220 PWs) bands (ev): -12.2128 -12.2128 -10.8511 -10.8511 -10.2669 -10.2669 -5.7488 -5.7488 -4.2350 -4.2350 -4.2272 -4.2272 -2.1184 -2.1184 -2.0566 -2.0566 -2.0520 -2.0520 -0.8661 -0.8661 -0.4458 -0.4458 1.5177 1.5177 4.3054 4.3054 4.3647 4.3647 4.7085 4.7085 4.8284 4.8284 4.8964 4.8964 4.9221 4.9221 5.1294 5.1294 7.6263 7.6263 9.8123 9.8123 10.8625 10.8625 11.3568 11.3568 k = 0.0098 0.5000 0.0098 ( 3218 PWs) bands (ev): -12.2153 -12.2153 -10.8512 -10.8512 -10.2651 -10.2651 -5.7380 -5.7380 -4.2351 -4.2351 -4.2274 -4.2274 -2.1192 -2.1192 -2.0572 -2.0572 -2.0520 -2.0520 -0.8754 -0.8754 -0.4548 -0.4548 1.5169 1.5169 4.3105 4.3105 4.3695 4.3695 4.7111 4.7111 4.8206 4.8206 4.8978 4.8978 4.9230 4.9230 5.1248 5.1248 7.6303 7.6303 9.8074 9.8074 10.8720 10.8720 11.3669 11.3669 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): -12.2161 -12.2161 -10.8513 -10.8513 -10.2645 -10.2645 -5.7344 -5.7344 -4.2351 -4.2351 -4.2274 -4.2274 -2.1194 -2.1194 -2.0574 -2.0574 -2.0520 -2.0520 -0.8785 -0.8785 -0.4578 -0.4578 1.5166 1.5166 4.3121 4.3121 4.3714 4.3714 4.7119 4.7119 4.8179 4.8179 4.8982 4.8982 4.9234 4.9234 5.1233 5.1233 7.6317 7.6317 9.8057 9.8057 10.8752 10.8752 11.3703 11.3703 k = 0.5000 0.5000-0.0000 ( 3216 PWs) bands (ev): -11.5609 -11.5609 -10.8442 -10.8442 -10.8103 -10.8103 -7.0576 -7.0576 -4.2338 -4.2338 -4.1990 -4.1990 -2.0682 -2.0682 -2.0550 -2.0550 -1.9953 -1.9953 -0.6050 -0.6050 1.7124 1.7124 3.2400 3.2400 3.2875 3.2875 3.4251 3.4251 4.5819 4.5819 4.5962 4.5962 5.5783 5.5783 5.7175 5.7175 6.0078 6.0078 6.4060 6.4060 7.0838 7.0838 10.6475 10.6475 10.6927 10.6927 k = 0.5000 0.5000 0.0139 ( 3216 PWs) bands (ev): -11.5600 -11.5600 -10.8442 -10.8442 -10.8103 -10.8103 -7.0613 -7.0613 -4.2338 -4.2338 -4.1989 -4.1989 -2.0680 -2.0680 -2.0550 -2.0550 -1.9953 -1.9953 -0.5991 -0.5991 1.7136 1.7136 3.2397 3.2397 3.2875 3.2875 3.4241 3.4241 4.5830 4.5830 4.5962 4.5962 5.5783 5.5783 5.7143 5.7143 6.0076 6.0076 6.4050 6.4050 7.0823 7.0823 10.6491 10.6491 10.6869 10.6869 k = 0.5000 0.5000 0.0278 ( 3208 PWs) bands (ev): -11.5571 -11.5571 -10.8442 -10.8442 -10.8103 -10.8103 -7.0726 -7.0726 -4.2335 -4.2335 -4.1989 -4.1989 -2.0676 -2.0676 -2.0547 -2.0547 -1.9953 -1.9953 -0.5813 -0.5813 1.7171 1.7171 3.2391 3.2391 3.2876 3.2876 3.4212 3.4212 4.5863 4.5863 4.5964 4.5964 5.5782 5.5782 5.7046 5.7046 6.0067 6.0067 6.4021 6.4021 7.0778 7.0778 10.6538 10.6538 10.6696 10.6696 k = 0.5000 0.5000 0.0417 ( 3200 PWs) bands (ev): -11.5523 -11.5523 -10.8441 -10.8441 -10.8102 -10.8102 -7.0913 -7.0913 -4.2331 -4.2331 -4.1988 -4.1988 -2.0669 -2.0669 -2.0544 -2.0544 -1.9953 -1.9953 -0.5518 -0.5518 1.7230 1.7230 3.2381 3.2381 3.2876 3.2876 3.4163 3.4163 4.5917 4.5917 4.5967 4.5967 5.5780 5.5780 5.6886 5.6886 6.0052 6.0052 6.3974 6.3974 7.0704 7.0704 10.6410 10.6410 10.6616 10.6616 k = 0.5000 0.5000 0.0556 ( 3200 PWs) bands (ev): -11.5456 -11.5456 -10.8440 -10.8440 -10.8101 -10.8101 -7.1170 -7.1170 -4.2325 -4.2325 -4.1987 -4.1987 -2.0658 -2.0658 -2.0539 -2.0539 -1.9954 -1.9954 -0.5109 -0.5109 1.7313 1.7313 3.2366 3.2366 3.2878 3.2878 3.4096 3.4096 4.5971 4.5971 4.5992 4.5992 5.5777 5.5777 5.6664 5.6664 6.0030 6.0030 6.3908 6.3908 7.0600 7.0600 10.6011 10.6011 10.6725 10.6725 k = 0.5000 0.5000 0.0694 ( 3208 PWs) bands (ev): -11.5371 -11.5371 -10.8439 -10.8439 -10.8100 -10.8100 -7.1496 -7.1496 -4.2318 -4.2318 -4.1986 -4.1986 -2.0645 -2.0645 -2.0533 -2.0533 -1.9954 -1.9954 -0.4590 -0.4590 1.7420 1.7420 3.2346 3.2346 3.2879 3.2879 3.4012 3.4012 4.5977 4.5977 4.6088 4.6088 5.5774 5.5774 5.6380 5.6380 6.0001 6.0001 6.3825 6.3825 7.0468 7.0468 10.5504 10.5504 10.6862 10.6862 k = 0.5000 0.5000 0.0833 ( 3200 PWs) bands (ev): -11.5267 -11.5267 -10.8437 -10.8437 -10.8098 -10.8098 -7.1886 -7.1886 -4.2310 -4.2310 -4.1985 -4.1985 -2.0630 -2.0630 -2.0525 -2.0525 -1.9955 -1.9955 -0.3964 -0.3964 1.7550 1.7550 3.2322 3.2322 3.2881 3.2881 3.3910 3.3910 4.5987 4.5987 4.6204 4.6204 5.5770 5.5770 5.6038 5.6038 5.9965 5.9965 6.3724 6.3724 7.0307 7.0307 10.4891 10.4891 10.7028 10.7028 k = 0.5000 0.5000 0.0972 ( 3212 PWs) bands (ev): -11.5144 -11.5144 -10.8435 -10.8435 -10.8097 -10.8097 -7.2335 -7.2335 -4.2300 -4.2300 -4.1983 -4.1983 -2.0611 -2.0611 -2.0517 -2.0517 -1.9955 -1.9955 -0.3236 -0.3236 1.7704 1.7704 3.2293 3.2293 3.2883 3.2883 3.3793 3.3793 4.6001 4.6001 4.6341 4.6341 5.5640 5.5640 5.5765 5.5765 5.9921 5.9921 6.3608 6.3608 7.0118 7.0118 10.4176 10.4176 10.7220 10.7220 k = 0.5000 0.5000 0.1111 ( 3212 PWs) bands (ev): -11.5003 -11.5003 -10.8433 -10.8433 -10.8095 -10.8095 -7.2839 -7.2839 -4.2288 -4.2288 -4.1981 -4.1981 -2.0591 -2.0591 -2.0506 -2.0506 -1.9955 -1.9955 -0.2411 -0.2411 1.7882 1.7882 3.2259 3.2259 3.2885 3.2885 3.3662 3.3662 4.6019 4.6019 4.6496 4.6496 5.5188 5.5188 5.5760 5.5760 5.9867 5.9867 6.3476 6.3476 6.9902 6.9902 10.3364 10.3364 10.7436 10.7436 k = 0.5000 0.5000 0.1250 ( 3220 PWs) bands (ev): -11.4844 -11.4844 -10.8431 -10.8431 -10.8093 -10.8093 -7.3393 -7.3393 -4.2275 -4.2275 -4.1979 -4.1979 -2.0568 -2.0568 -2.0495 -2.0495 -1.9955 -1.9955 -0.1495 -0.1495 1.8083 1.8083 3.2220 3.2220 3.2888 3.2888 3.3517 3.3517 4.6043 4.6043 4.6671 4.6671 5.4685 5.4685 5.5754 5.5754 5.9803 5.9803 6.3332 6.3332 6.9659 6.9659 10.2461 10.2461 10.7676 10.7676 k = 0.5000 0.5000 0.1389 ( 3216 PWs) bands (ev): -11.4668 -11.4668 -10.8428 -10.8428 -10.8090 -10.8090 -7.3992 -7.3992 -4.2262 -4.2262 -4.1976 -4.1976 -2.0543 -2.0543 -2.0483 -2.0483 -1.9955 -1.9955 -0.0494 -0.0494 1.8308 1.8308 3.2175 3.2175 3.2891 3.2891 3.3361 3.3361 4.6074 4.6074 4.6865 4.6865 5.4134 5.4134 5.5748 5.5748 5.9727 5.9727 6.3176 6.3176 6.9391 6.9391 10.1473 10.1473 10.7936 10.7936 k = 0.5000 0.5000 0.1528 ( 3216 PWs) bands (ev): -11.4474 -11.4474 -10.8426 -10.8426 -10.8088 -10.8088 -7.4629 -7.4629 -4.2247 -4.2247 -4.1974 -4.1974 -2.0516 -2.0516 -2.0469 -2.0469 -1.9954 -1.9954 0.0586 0.0586 1.8556 1.8556 3.2125 3.2125 3.2893 3.2893 3.3195 3.3195 4.6113 4.6113 4.7076 4.7076 5.3539 5.3539 5.5741 5.5741 5.9638 5.9638 6.3011 6.3011 6.9099 6.9099 10.0405 10.0405 10.8215 10.8215 k = 0.5000 0.5000 0.1667 ( 3200 PWs) bands (ev): -11.4264 -11.4264 -10.8423 -10.8423 -10.8085 -10.8085 -7.5300 -7.5300 -4.2231 -4.2231 -4.1971 -4.1971 -2.0487 -2.0487 -2.0455 -2.0455 -1.9953 -1.9953 0.1740 0.1740 1.8828 1.8828 3.2070 3.2070 3.2896 3.2896 3.3021 3.3021 4.6160 4.6160 4.7305 4.7305 5.2903 5.2903 5.5734 5.5734 5.9533 5.9533 6.2839 6.2839 6.8784 6.8784 9.9264 9.9264 10.8510 10.8510 k = 0.5000 0.5000 0.1806 ( 3212 PWs) bands (ev): -11.4039 -11.4039 -10.8420 -10.8420 -10.8082 -10.8082 -7.5999 -7.5999 -4.2214 -4.2214 -4.1967 -4.1967 -2.0457 -2.0457 -2.0440 -2.0440 -1.9952 -1.9952 0.2961 0.2961 1.9124 1.9124 3.2009 3.2009 3.2837 3.2837 3.2901 3.2901 4.6216 4.6216 4.7550 4.7550 5.2230 5.2230 5.5726 5.5726 5.9411 5.9411 6.2663 6.2663 6.8446 6.8446 9.8056 9.8056 10.8819 10.8819 k = 0.5000 0.5000 0.1944 ( 3212 PWs) bands (ev): -11.3797 -11.3797 -10.8416 -10.8416 -10.8079 -10.8079 -7.6722 -7.6722 -4.2197 -4.2197 -4.1964 -4.1964 -2.0425 -2.0425 -2.0424 -2.0424 -1.9951 -1.9951 0.4245 0.4245 1.9443 1.9443 3.1943 3.1943 3.2651 3.2651 3.2904 3.2904 4.6281 4.6281 4.7812 4.7812 5.1522 5.1522 5.5718 5.5718 5.9270 5.9270 6.2485 6.2485 6.8087 6.8087 9.6788 9.6788 10.9139 10.9139 k = 0.5000 0.5000 0.2083 ( 3220 PWs) bands (ev): -11.3541 -11.3541 -10.8413 -10.8413 -10.8076 -10.8076 -7.7462 -7.7462 -4.2179 -4.2179 -4.1961 -4.1961 -2.0407 -2.0407 -2.0393 -2.0393 -1.9949 -1.9949 0.5585 0.5585 1.9785 1.9785 3.1872 3.1872 3.2460 3.2460 3.2908 3.2908 4.6357 4.6357 4.8090 4.8090 5.0783 5.0783 5.5710 5.5710 5.9107 5.9107 6.2307 6.2307 6.7708 6.7708 9.5467 9.5467 10.9467 10.9467 k = 0.5000 0.5000 0.2222 ( 3220 PWs) bands (ev): -11.3272 -11.3272 -10.8409 -10.8409 -10.8073 -10.8073 -7.8216 -7.8216 -4.2161 -4.2161 -4.1957 -4.1957 -2.0390 -2.0390 -2.0360 -2.0360 -1.9947 -1.9947 0.6975 0.6975 2.0150 2.0150 3.1797 3.1797 3.2267 3.2267 3.2911 3.2911 4.6442 4.6442 4.8384 4.8384 5.0017 5.0017 5.5701 5.5701 5.8923 5.8923 6.2132 6.2132 6.7310 6.7310 9.4101 9.4101 10.9801 10.9801 k = 0.5000 0.5000 0.2361 ( 3220 PWs) bands (ev): -11.2990 -11.2990 -10.8405 -10.8405 -10.8070 -10.8070 -7.8979 -7.8979 -4.2142 -4.2142 -4.1953 -4.1953 -2.0373 -2.0373 -2.0326 -2.0326 -1.9945 -1.9945 0.8410 0.8410 2.0538 2.0538 3.1718 3.1718 3.2072 3.2072 3.2915 3.2915 4.6536 4.6536 4.8692 4.8692 4.9227 4.9227 5.5692 5.5692 5.8715 5.8715 6.1961 6.1961 6.6896 6.6896 9.2697 9.2697 11.0138 11.0138 k = 0.5000 0.5000 0.2500 ( 3220 PWs) bands (ev): -11.2696 -11.2696 -10.8401 -10.8401 -10.8067 -10.8067 -7.9746 -7.9746 -4.2123 -4.2123 -4.1950 -4.1950 -2.0356 -2.0356 -2.0292 -2.0292 -1.9943 -1.9943 0.9885 0.9885 2.0949 2.0949 3.1635 3.1635 3.1879 3.1879 3.2919 3.2919 4.6638 4.6638 4.8416 4.8416 4.9015 4.9015 5.5683 5.5683 5.8484 5.8484 6.1795 6.1795 6.6465 6.6465 9.1262 9.1262 11.0475 11.0475 k = 0.5000 0.5000 0.2639 ( 3220 PWs) bands (ev): -11.2392 -11.2392 -10.8397 -10.8397 -10.8064 -10.8064 -8.0513 -8.0513 -4.2104 -4.2104 -4.1946 -4.1946 -2.0338 -2.0338 -2.0258 -2.0258 -1.9941 -1.9941 1.1394 1.1394 2.1382 2.1382 3.1550 3.1550 3.1687 3.1687 3.2923 3.2923 4.6747 4.6747 4.7588 4.7588 4.9352 4.9352 5.5674 5.5674 5.8232 5.8232 6.1635 6.1635 6.6020 6.6020 8.9804 8.9804 11.0810 11.0810 k = 0.5000 0.5000 0.2778 ( 3212 PWs) bands (ev): -11.2080 -11.2080 -10.8393 -10.8393 -10.8060 -10.8060 -8.1276 -8.1276 -4.2085 -4.2085 -4.1942 -4.1942 -2.0321 -2.0321 -2.0224 -2.0224 -1.9938 -1.9938 1.2931 1.2931 2.1838 2.1838 3.1463 3.1463 3.1499 3.1499 3.2926 3.2926 4.6745 4.6745 4.6861 4.6861 4.9702 4.9702 5.5665 5.5665 5.7960 5.7960 6.1478 6.1478 6.5562 6.5562 8.8334 8.8334 11.1141 11.1141 k = 0.5000 0.5000 0.2917 ( 3212 PWs) bands (ev): -11.1761 -11.1761 -10.8388 -10.8388 -10.8057 -10.8057 -8.2029 -8.2029 -4.2067 -4.2067 -4.1938 -4.1938 -2.0304 -2.0304 -2.0191 -2.0191 -1.9935 -1.9935 1.4490 1.4490 2.2314 2.2314 3.1316 3.1316 3.1374 3.1374 3.2930 3.2930 4.5891 4.5891 4.6976 4.6976 5.0065 5.0065 5.5656 5.5656 5.7672 5.7672 6.1325 6.1325 6.5093 6.5093 8.6858 8.6858 11.1464 11.1464 k = 0.5000 0.5000 0.3056 ( 3208 PWs) bands (ev): -11.1437 -11.1437 -10.8384 -10.8384 -10.8054 -10.8054 -8.2769 -8.2769 -4.2049 -4.2049 -4.1935 -4.1935 -2.0287 -2.0287 -2.0159 -2.0159 -1.9932 -1.9932 1.6065 1.6065 2.2812 2.2812 3.1139 3.1139 3.1286 3.1286 3.2934 3.2934 4.5029 4.5029 4.7088 4.7088 5.0440 5.0440 5.5646 5.5646 5.7372 5.7372 6.1172 6.1172 6.4613 6.4613 8.5387 8.5387 11.1777 11.1777 k = 0.5000 0.5000 0.3194 ( 3208 PWs) bands (ev): -11.1111 -11.1111 -10.8379 -10.8379 -10.8051 -10.8051 -8.3491 -8.3491 -4.2031 -4.2031 -4.1931 -4.1931 -2.0271 -2.0271 -2.0127 -2.0127 -1.9929 -1.9929 1.7649 1.7649 2.3331 2.3331 3.0969 3.0969 3.1198 3.1198 3.2937 3.2937 4.4161 4.4161 4.7194 4.7194 5.0827 5.0827 5.5637 5.5637 5.7067 5.7067 6.1017 6.1017 6.4125 6.4125 8.3932 8.3932 11.2079 11.2079 k = 0.5000 0.5000 0.3333 ( 3208 PWs) bands (ev): -11.0785 -11.0785 -10.8373 -10.8373 -10.8049 -10.8049 -8.4192 -8.4192 -4.2014 -4.2014 -4.1928 -4.1928 -2.0256 -2.0256 -2.0097 -2.0097 -1.9926 -1.9926 1.9235 1.9235 2.3868 2.3868 3.0808 3.0808 3.1112 3.1112 3.2941 3.2941 4.3290 4.3290 4.7285 4.7285 5.1225 5.1225 5.5626 5.5626 5.6762 5.6762 6.0857 6.0857 6.3630 6.3630 8.2504 8.2504 11.2366 11.2366 k = 0.5000 0.5000 0.3472 ( 3208 PWs) bands (ev): -11.0462 -11.0462 -10.8367 -10.8367 -10.8046 -10.8046 -8.4866 -8.4866 -4.1998 -4.1998 -4.1925 -4.1925 -2.0241 -2.0241 -2.0068 -2.0068 -1.9923 -1.9923 2.0815 2.0815 2.4423 2.4423 3.0657 3.0657 3.1029 3.1029 3.2944 3.2944 4.2420 4.2420 4.7355 4.7355 5.1633 5.1633 5.5615 5.5615 5.6468 5.6468 6.0689 6.0689 6.3130 6.3130 8.1115 8.1115 11.2637 11.2637 k = 0.5000 0.5000 0.3611 ( 3208 PWs) bands (ev): -11.0147 -11.0147 -10.8360 -10.8360 -10.8043 -10.8043 -8.5508 -8.5508 -4.1983 -4.1983 -4.1921 -4.1921 -2.0228 -2.0228 -2.0041 -2.0041 -1.9920 -1.9920 2.2379 2.2379 2.4995 2.4995 3.0516 3.0516 3.0950 3.0950 3.2947 3.2947 4.1554 4.1554 4.7393 4.7393 5.2049 5.2049 5.5600 5.5600 5.6194 5.6194 6.0511 6.0511 6.2626 6.2626 7.9780 7.9780 11.2890 11.2890 k = 0.5000 0.5000 0.3750 ( 3192 PWs) bands (ev): -10.9843 -10.9843 -10.8351 -10.8351 -10.8041 -10.8041 -8.6113 -8.6113 -4.1969 -4.1969 -4.1919 -4.1919 -2.0215 -2.0215 -2.0016 -2.0016 -1.9917 -1.9917 2.3916 2.3916 2.5581 2.5581 3.0388 3.0388 3.0875 3.0875 3.2950 3.2950 4.0695 4.0695 4.7390 4.7390 5.2473 5.2473 5.5578 5.5578 5.5958 5.5958 6.0319 6.0319 6.2121 6.2121 7.8512 7.8512 11.3124 11.3124 k = 0.5000 0.5000 0.3889 ( 3208 PWs) bands (ev): -10.9556 -10.9556 -10.8340 -10.8340 -10.8039 -10.8039 -8.6676 -8.6676 -4.1956 -4.1956 -4.1916 -4.1916 -2.0204 -2.0204 -1.9993 -1.9993 -1.9915 -1.9915 2.5414 2.5414 2.6178 2.6178 3.0274 3.0274 3.0806 3.0806 3.2953 3.2953 3.9848 3.9848 4.7336 4.7336 5.2903 5.2903 5.5533 5.5533 5.5783 5.5783 6.0112 6.0112 6.1617 6.1617 7.7327 7.7327 11.3336 11.3336 k = 0.5000 0.5000 0.4028 ( 3208 PWs) bands (ev): -10.9292 -10.9292 -10.8324 -10.8324 -10.8037 -10.8037 -8.7192 -8.7192 -4.1945 -4.1945 -4.1913 -4.1913 -2.0193 -2.0193 -1.9973 -1.9973 -1.9912 -1.9912 2.6781 2.6781 2.6854 2.6854 3.0176 3.0176 3.0743 3.0743 3.2955 3.2955 3.9016 3.9016 4.7222 4.7222 5.3336 5.3336 5.5454 5.5454 5.5692 5.5692 5.9890 5.9890 6.1117 6.1117 7.6240 7.6240 11.3527 11.3527 k = 0.5000 0.5000 0.4167 ( 3200 PWs) bands (ev): -10.9058 -10.9058 -10.8302 -10.8302 -10.8035 -10.8035 -8.7655 -8.7655 -4.1935 -4.1935 -4.1911 -4.1911 -2.0184 -2.0184 -1.9954 -1.9954 -1.9909 -1.9909 2.7382 2.7382 2.8218 2.8218 3.0098 3.0098 3.0690 3.0690 3.2957 3.2957 3.8207 3.8207 4.7047 4.7047 5.3769 5.3769 5.5376 5.5376 5.5657 5.5657 5.9654 5.9654 6.0625 6.0625 7.5267 7.5267 11.3694 11.3694 k = 0.5000 0.5000 0.4306 ( 3196 PWs) bands (ev): -10.8863 -10.8863 -10.8268 -10.8268 -10.8034 -10.8034 -8.8060 -8.8060 -4.1926 -4.1926 -4.1910 -4.1910 -2.0177 -2.0177 -1.9939 -1.9939 -1.9907 -1.9907 2.7968 2.7968 2.9473 2.9473 3.0045 3.0045 3.0651 3.0651 3.2959 3.2959 3.7430 3.7430 4.6815 4.6815 5.4197 5.4197 5.5335 5.5335 5.5642 5.5642 5.9409 5.9409 6.0146 6.0146 7.4421 7.4421 11.3836 11.3836 k = 0.5000 0.5000 0.4444 ( 3196 PWs) bands (ev): -10.8718 -10.8718 -10.8217 -10.8217 -10.8033 -10.8033 -8.8400 -8.8400 -4.1918 -4.1918 -4.1908 -4.1908 -2.0170 -2.0170 -1.9925 -1.9925 -1.9905 -1.9905 2.8511 2.8511 3.0030 3.0030 3.0459 3.0459 3.0756 3.0756 3.2960 3.2960 3.6698 3.6698 4.6545 4.6545 5.4611 5.4611 5.5337 5.5337 5.5635 5.5635 5.9165 5.9165 5.9690 5.9690 7.3714 7.3714 11.3954 11.3954 k = 0.5000 0.5000 0.4583 ( 3184 PWs) bands (ev): -10.8624 -10.8624 -10.8154 -10.8154 -10.8032 -10.8032 -8.8670 -8.8670 -4.1913 -4.1913 -4.1907 -4.1907 -2.0165 -2.0165 -1.9915 -1.9915 -1.9904 -1.9904 2.8962 2.8962 3.0083 3.0083 3.0537 3.0537 3.1605 3.1605 3.2961 3.2961 3.6035 3.6035 4.6264 4.6264 5.4997 5.4997 5.5371 5.5371 5.5635 5.5635 5.8938 5.8938 5.9271 5.9271 7.3157 7.3157 11.4046 11.4046 k = 0.5000 0.5000 0.4722 ( 3184 PWs) bands (ev): -10.8570 -10.8570 -10.8091 -10.8091 -10.8031 -10.8031 -8.8867 -8.8867 -4.1909 -4.1909 -4.1906 -4.1906 -2.0162 -2.0162 -1.9908 -1.9908 -1.9903 -1.9903 2.9253 2.9253 3.0233 3.0233 3.0522 3.0522 3.2335 3.2335 3.2962 3.2962 3.5481 3.5481 4.6014 4.6014 5.5329 5.5329 5.5418 5.5418 5.5640 5.5640 5.8747 5.8747 5.8916 5.8916 7.2754 7.2754 11.4112 11.4112 k = 0.5000 0.5000 0.4861 ( 3184 PWs) bands (ev): -10.8544 -10.8544 -10.8046 -10.8046 -10.8031 -10.8031 -8.8987 -8.8987 -4.1906 -4.1906 -4.1905 -4.1905 -2.0160 -2.0160 -1.9903 -1.9903 -1.9902 -1.9902 2.9382 2.9382 3.0421 3.0421 3.0511 3.0511 3.2802 3.2802 3.2963 3.2963 3.5095 3.5095 4.5839 4.5839 5.5455 5.5455 5.5565 5.5565 5.5648 5.5648 5.8618 5.8618 5.8665 5.8665 7.2511 7.2511 11.4152 11.4152 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -10.8537 -10.8537 -10.8030 -10.8030 -10.8030 -10.8030 -8.9027 -8.9027 -4.1905 -4.1905 -4.1905 -4.1905 -2.0159 -2.0159 -1.9902 -1.9902 -1.9902 -1.9902 2.9414 2.9414 3.0507 3.0507 3.0507 3.0507 3.2963 3.2963 3.2963 3.2963 3.4954 3.4954 4.5775 4.5775 5.5469 5.5469 5.5653 5.5653 5.5653 5.5653 5.8572 5.8572 5.8572 5.8572 7.2430 7.2430 11.4165 11.4165 Writing output data file TlIO3.save init_run : 0.30s CPU 0.40s WALL ( 1 calls) electrons : 81.82s CPU 83.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.80s CPU 83.35s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 278 calls) cegterg : 73.97s CPU 75.08s WALL ( 278 calls) Called by sum_band: Called by *egterg: h_psi : 44.36s CPU 45.71s WALL ( 4779 calls) s_psi : 2.16s CPU 2.06s WALL ( 4779 calls) g_psi : 0.11s CPU 0.12s WALL ( 4223 calls) cdiaghg : 26.14s CPU 25.86s WALL ( 4501 calls) cegterg:over : 2.96s CPU 2.79s WALL ( 4223 calls) cegterg:upda : 1.63s CPU 1.98s WALL ( 4223 calls) cegterg:last : 1.16s CPU 1.31s WALL ( 834 calls) cdiaghg:chol : 1.32s CPU 1.41s WALL ( 4501 calls) cdiaghg:inve : 0.76s CPU 0.92s WALL ( 4501 calls) cdiaghg:para : 1.36s CPU 1.47s WALL ( 9002 calls) Called by h_psi: h_psi:vloc : 39.72s CPU 40.79s WALL ( 4779 calls) h_psi:vnl : 4.56s CPU 4.82s WALL ( 4779 calls) add_vuspsi : 2.34s CPU 2.42s WALL ( 4779 calls) General routines calbec : 2.20s CPU 2.39s WALL ( 4779 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.14s CPU 38.25s WALL ( 498828 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.13s WALL ( 556 calls) Parallel routines fft_scatter : 13.63s CPU 14.02s WALL ( 498851 calls) PWSCF : 1m33.63s CPU 1m42.60s WALL This run was terminated on: 11:20:13 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=