Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsFeF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 47 47 13 1469 1469 225 Max 48 48 14 1474 1474 230 Sum 1701 1701 489 52923 52923 8217 bravais-lattice index = 14 lattice parameter (alat) = 8.1825 a.u. unit-cell volume = 547.8481 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.182514 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 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= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507936 0.1507936), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539682), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038461), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788461), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211538), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288461), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513513), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788462 0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288462 0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507937 0.1507937), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539683), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038462), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788462), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211539), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288462), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513514), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 Dense grid: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 380, 46) NL pseudopotentials 0.40 Mb ( 190, 138) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1471) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 380, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 138, 2, 46) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CsFeF3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.0 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.4 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.1 secs Computing kpt #: 9 total cpu time spent up to now is 8.7 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 9.8 secs Computing kpt #: 12 total cpu time spent up to now is 10.4 secs Computing kpt #: 13 total cpu time spent up to now is 10.9 secs Computing kpt #: 14 total cpu time spent up to now is 11.4 secs Computing kpt #: 15 total cpu time spent up to now is 12.0 secs Computing kpt #: 16 total cpu time spent up to now is 12.5 secs Computing kpt #: 17 total cpu time spent up to now is 13.1 secs Computing kpt #: 18 total cpu time spent up to now is 13.6 secs Computing kpt #: 19 total cpu time spent up to now is 14.2 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.2 secs Computing kpt #: 22 total cpu time spent up to now is 15.8 secs Computing kpt #: 23 total cpu time spent up to now is 16.3 secs Computing kpt #: 24 total cpu time spent up to now is 16.9 secs Computing kpt #: 25 total cpu time spent up to now is 17.4 secs Computing kpt #: 26 total cpu time spent up to now is 17.9 secs Computing kpt #: 27 total cpu time spent up to now is 18.5 secs Computing kpt #: 28 total cpu time spent up to now is 19.0 secs Computing kpt #: 29 total cpu time spent up to now is 19.5 secs Computing kpt #: 30 total cpu time spent up to now is 20.1 secs Computing kpt #: 31 total cpu time spent up to now is 20.6 secs Computing kpt #: 32 total cpu time spent up to now is 21.2 secs Computing kpt #: 33 total cpu time spent up to now is 21.9 secs Computing kpt #: 34 total cpu time spent up to now is 22.4 secs Computing kpt #: 35 total cpu time spent up to now is 23.1 secs Computing kpt #: 36 total cpu time spent up to now is 23.5 secs Computing kpt #: 37 total cpu time spent up to now is 23.9 secs Computing kpt #: 38 total cpu time spent up to now is 24.4 secs Computing kpt #: 39 total cpu time spent up to now is 24.8 secs Computing kpt #: 40 total cpu time spent up to now is 25.2 secs Computing kpt #: 41 total cpu time spent up to now is 25.7 secs Computing kpt #: 42 total cpu time spent up to now is 26.1 secs Computing kpt #: 43 total cpu time spent up to now is 26.5 secs Computing kpt #: 44 total cpu time spent up to now is 27.0 secs Computing kpt #: 45 total cpu time spent up to now is 27.4 secs Computing kpt #: 46 total cpu time spent up to now is 27.9 secs Computing kpt #: 47 total cpu time spent up to now is 28.3 secs Computing kpt #: 48 total cpu time spent up to now is 28.8 secs Computing kpt #: 49 total cpu time spent up to now is 29.3 secs Computing kpt #: 50 total cpu time spent up to now is 29.7 secs Computing kpt #: 51 total cpu time spent up to now is 30.2 secs Computing kpt #: 52 total cpu time spent up to now is 30.7 secs Computing kpt #: 53 total cpu time spent up to now is 31.1 secs Computing kpt #: 54 total cpu time spent up to now is 31.6 secs Computing kpt #: 55 total cpu time spent up to now is 32.0 secs Computing kpt #: 56 total cpu time spent up to now is 32.5 secs Computing kpt #: 57 total cpu time spent up to now is 32.9 secs Computing kpt #: 58 total cpu time spent up to now is 33.4 secs Computing kpt #: 59 total cpu time spent up to now is 33.8 secs Computing kpt #: 60 total cpu time spent up to now is 34.2 secs Computing kpt #: 61 total cpu time spent up to now is 34.7 secs Computing kpt #: 62 total cpu time spent up to now is 35.1 secs Computing kpt #: 63 total cpu time spent up to now is 35.5 secs Computing kpt #: 64 total cpu time spent up to now is 36.0 secs Computing kpt #: 65 total cpu time spent up to now is 36.4 secs Computing kpt #: 66 total cpu time spent up to now is 36.8 secs Computing kpt #: 67 total cpu time spent up to now is 37.2 secs Computing kpt #: 68 total cpu time spent up to now is 37.7 secs Computing kpt #: 69 total cpu time spent up to now is 38.1 secs Computing kpt #: 70 total cpu time spent up to now is 38.5 secs Computing kpt #: 71 total cpu time spent up to now is 38.9 secs Computing kpt #: 72 total cpu time spent up to now is 39.3 secs Computing kpt #: 73 total cpu time spent up to now is 39.8 secs Computing kpt #: 74 total cpu time spent up to now is 40.2 secs Computing kpt #: 75 total cpu time spent up to now is 40.6 secs Computing kpt #: 76 total cpu time spent up to now is 41.0 secs Computing kpt #: 77 total cpu time spent up to now is 41.4 secs Computing kpt #: 78 total cpu time spent up to now is 41.8 secs Computing kpt #: 79 total cpu time spent up to now is 42.2 secs Computing kpt #: 80 total cpu time spent up to now is 42.7 secs Computing kpt #: 81 total cpu time spent up to now is 43.1 secs Computing kpt #: 82 total cpu time spent up to now is 43.5 secs Computing kpt #: 83 total cpu time spent up to now is 43.9 secs Computing kpt #: 84 total cpu time spent up to now is 44.3 secs Computing kpt #: 85 total cpu time spent up to now is 44.8 secs Computing kpt #: 86 total cpu time spent up to now is 45.2 secs Computing kpt #: 87 total cpu time spent up to now is 45.6 secs Computing kpt #: 88 total cpu time spent up to now is 46.0 secs Computing kpt #: 89 total cpu time spent up to now is 46.4 secs Computing kpt #: 90 total cpu time spent up to now is 46.9 secs Computing kpt #: 91 total cpu time spent up to now is 47.3 secs Computing kpt #: 92 total cpu time spent up to now is 47.7 secs Computing kpt #: 93 total cpu time spent up to now is 48.1 secs Computing kpt #: 94 total cpu time spent up to now is 48.6 secs Computing kpt #: 95 total cpu time spent up to now is 49.0 secs Computing kpt #: 96 total cpu time spent up to now is 49.4 secs Computing kpt #: 97 total cpu time spent up to now is 49.8 secs Computing kpt #: 98 total cpu time spent up to now is 50.3 secs Computing kpt #: 99 total cpu time spent up to now is 50.7 secs Computing kpt #: 100 total cpu time spent up to now is 51.1 secs Computing kpt #: 101 total cpu time spent up to now is 51.6 secs Computing kpt #: 102 total cpu time spent up to now is 52.0 secs Computing kpt #: 103 total cpu time spent up to now is 52.4 secs Computing kpt #: 104 total cpu time spent up to now is 52.9 secs Computing kpt #: 105 total cpu time spent up to now is 53.3 secs Computing kpt #: 106 total cpu time spent up to now is 53.8 secs Computing kpt #: 107 total cpu time spent up to now is 54.2 secs Computing kpt #: 108 total cpu time spent up to now is 54.7 secs Computing kpt #: 109 total cpu time spent up to now is 55.1 secs Computing kpt #: 110 total cpu time spent up to now is 55.6 secs Computing kpt #: 111 total cpu time spent up to now is 56.0 secs Computing kpt #: 112 total cpu time spent up to now is 56.5 secs Computing kpt #: 113 total cpu time spent up to now is 57.0 secs Computing kpt #: 114 total cpu time spent up to now is 57.5 secs Computing kpt #: 115 total cpu time spent up to now is 58.0 secs Computing kpt #: 116 total cpu time spent up to now is 58.6 secs Computing kpt #: 117 total cpu time spent up to now is 59.1 secs Computing kpt #: 118 total cpu time spent up to now is 59.6 secs Computing kpt #: 119 total cpu time spent up to now is 60.2 secs Computing kpt #: 120 total cpu time spent up to now is 60.7 secs Computing kpt #: 121 total cpu time spent up to now is 61.3 secs Computing kpt #: 122 total cpu time spent up to now is 61.8 secs Computing kpt #: 123 total cpu time spent up to now is 62.4 secs Computing kpt #: 124 total cpu time spent up to now is 63.0 secs Computing kpt #: 125 total cpu time spent up to now is 63.6 secs Computing kpt #: 126 total cpu time spent up to now is 64.4 secs Computing kpt #: 127 total cpu time spent up to now is 65.1 secs Computing kpt #: 128 total cpu time spent up to now is 65.6 secs Computing kpt #: 129 total cpu time spent up to now is 66.0 secs Computing kpt #: 130 total cpu time spent up to now is 66.4 secs Computing kpt #: 131 total cpu time spent up to now is 66.9 secs Computing kpt #: 132 total cpu time spent up to now is 67.3 secs Computing kpt #: 133 total cpu time spent up to now is 67.7 secs Computing kpt #: 134 total cpu time spent up to now is 68.2 secs Computing kpt #: 135 total cpu time spent up to now is 68.6 secs Computing kpt #: 136 total cpu time spent up to now is 69.4 secs Computing kpt #: 137 total cpu time spent up to now is 70.1 secs Computing kpt #: 138 total cpu time spent up to now is 70.6 secs Computing kpt #: 139 total cpu time spent up to now is 71.3 secs Computing kpt #: 140 total cpu time spent up to now is 72.1 secs Computing kpt #: 141 total cpu time spent up to now is 72.8 secs Computing kpt #: 142 total cpu time spent up to now is 73.5 secs Computing kpt #: 143 total cpu time spent up to now is 74.3 secs Computing kpt #: 144 total cpu time spent up to now is 75.2 secs Computing kpt #: 145 total cpu time spent up to now is 75.9 secs Computing kpt #: 146 total cpu time spent up to now is 76.6 secs Computing kpt #: 147 total cpu time spent up to now is 77.3 secs Computing kpt #: 148 total cpu time spent up to now is 78.1 secs Computing kpt #: 149 total cpu time spent up to now is 78.8 secs Computing kpt #: 150 total cpu time spent up to now is 79.6 secs Computing kpt #: 151 total cpu time spent up to now is 80.3 secs Computing kpt #: 152 total cpu time spent up to now is 81.0 secs Computing kpt #: 153 total cpu time spent up to now is 81.7 secs Computing kpt #: 154 total cpu time spent up to now is 82.4 secs Computing kpt #: 155 total cpu time spent up to now is 83.2 secs Computing kpt #: 156 total cpu time spent up to now is 84.0 secs Computing kpt #: 157 total cpu time spent up to now is 84.7 secs Computing kpt #: 158 total cpu time spent up to now is 85.3 secs Computing kpt #: 159 total cpu time spent up to now is 86.0 secs Computing kpt #: 160 total cpu time spent up to now is 86.8 secs Computing kpt #: 161 total cpu time spent up to now is 87.6 secs Computing kpt #: 162 total cpu time spent up to now is 88.4 secs Computing kpt #: 163 total cpu time spent up to now is 89.2 secs Computing kpt #: 164 total cpu time spent up to now is 89.9 secs Computing kpt #: 165 total cpu time spent up to now is 90.7 secs Computing kpt #: 166 total cpu time spent up to now is 91.5 secs Computing kpt #: 167 total cpu time spent up to now is 92.1 secs Computing kpt #: 168 total cpu time spent up to now is 92.7 secs Computing kpt #: 169 total cpu time spent up to now is 93.3 secs Computing kpt #: 170 total cpu time spent up to now is 93.9 secs Computing kpt #: 171 total cpu time spent up to now is 94.5 secs Computing kpt #: 172 total cpu time spent up to now is 95.0 secs Computing kpt #: 173 total cpu time spent up to now is 95.6 secs Computing kpt #: 174 total cpu time spent up to now is 96.2 secs Computing kpt #: 175 total cpu time spent up to now is 96.8 secs Computing kpt #: 176 total cpu time spent up to now is 97.4 secs Computing kpt #: 177 total cpu time spent up to now is 98.1 secs Computing kpt #: 178 total cpu time spent up to now is 98.7 secs Computing kpt #: 179 total cpu time spent up to now is 99.3 secs Computing kpt #: 180 total cpu time spent up to now is 100.1 secs Computing kpt #: 181 total cpu time spent up to now is 100.7 secs Computing kpt #: 182 total cpu time spent up to now is 101.3 secs Computing kpt #: 183 total cpu time spent up to now is 101.8 secs Computing kpt #: 184 total cpu time spent up to now is 102.6 secs Computing kpt #: 185 total cpu time spent up to now is 103.2 secs Computing kpt #: 186 total cpu time spent up to now is 103.7 secs Computing kpt #: 187 total cpu time spent up to now is 104.3 secs Computing kpt #: 188 total cpu time spent up to now is 104.9 secs Computing kpt #: 189 total cpu time spent up to now is 105.5 secs Computing kpt #: 190 total cpu time spent up to now is 106.0 secs Computing kpt #: 191 total cpu time spent up to now is 106.6 secs Computing kpt #: 192 total cpu time spent up to now is 107.2 secs Computing kpt #: 193 total cpu time spent up to now is 107.7 secs Computing kpt #: 194 total cpu time spent up to now is 108.3 secs Computing kpt #: 195 total cpu time spent up to now is 108.9 secs Computing kpt #: 196 total cpu time spent up to now is 109.4 secs Computing kpt #: 197 total cpu time spent up to now is 110.0 secs Computing kpt #: 198 total cpu time spent up to now is 110.5 secs Computing kpt #: 199 total cpu time spent up to now is 111.1 secs Computing kpt #: 200 total cpu time spent up to now is 111.6 secs Computing kpt #: 201 total cpu time spent up to now is 112.2 secs Computing kpt #: 202 total cpu time spent up to now is 112.7 secs Computing kpt #: 203 total cpu time spent up to now is 113.2 secs Computing kpt #: 204 total cpu time spent up to now is 113.8 secs Computing kpt #: 205 total cpu time spent up to now is 114.3 secs Computing kpt #: 206 total cpu time spent up to now is 114.9 secs Computing kpt #: 207 total cpu time spent up to now is 115.4 secs Computing kpt #: 208 total cpu time spent up to now is 116.0 secs Computing kpt #: 209 total cpu time spent up to now is 116.5 secs Computing kpt #: 210 total cpu time spent up to now is 117.1 secs Computing kpt #: 211 total cpu time spent up to now is 117.6 secs Computing kpt #: 212 total cpu time spent up to now is 118.2 secs Computing kpt #: 213 total cpu time spent up to now is 118.8 secs Computing kpt #: 214 total cpu time spent up to now is 119.3 secs Computing kpt #: 215 total cpu time spent up to now is 119.9 secs Computing kpt #: 216 total cpu time spent up to now is 120.5 secs Computing kpt #: 217 total cpu time spent up to now is 121.0 secs Computing kpt #: 218 total cpu time spent up to now is 121.6 secs Computing kpt #: 219 total cpu time spent up to now is 122.2 secs Computing kpt #: 220 total cpu time spent up to now is 122.8 secs Computing kpt #: 221 total cpu time spent up to now is 123.3 secs Computing kpt #: 222 total cpu time spent up to now is 123.9 secs Computing kpt #: 223 total cpu time spent up to now is 124.4 secs Computing kpt #: 224 total cpu time spent up to now is 125.0 secs Computing kpt #: 225 total cpu time spent up to now is 125.5 secs Computing kpt #: 226 total cpu time spent up to now is 125.9 secs Computing kpt #: 227 total cpu time spent up to now is 126.4 secs Computing kpt #: 228 total cpu time spent up to now is 126.9 secs Computing kpt #: 229 total cpu time spent up to now is 127.4 secs Computing kpt #: 230 total cpu time spent up to now is 127.9 secs Computing kpt #: 231 total cpu time spent up to now is 128.4 secs Computing kpt #: 232 total cpu time spent up to now is 128.8 secs Computing kpt #: 233 total cpu time spent up to now is 129.3 secs Computing kpt #: 234 total cpu time spent up to now is 129.8 secs Computing kpt #: 235 total cpu time spent up to now is 130.3 secs Computing kpt #: 236 total cpu time spent up to now is 130.7 secs Computing kpt #: 237 total cpu time spent up to now is 131.2 secs Computing kpt #: 238 total cpu time spent up to now is 131.6 secs Computing kpt #: 239 total cpu time spent up to now is 132.1 secs Computing kpt #: 240 total cpu time spent up to now is 132.5 secs Computing kpt #: 241 total cpu time spent up to now is 132.9 secs Computing kpt #: 242 total cpu time spent up to now is 133.4 secs Computing kpt #: 243 total cpu time spent up to now is 133.8 secs Computing kpt #: 244 total cpu time spent up to now is 134.2 secs Computing kpt #: 245 total cpu time spent up to now is 134.6 secs Computing kpt #: 246 total cpu time spent up to now is 135.1 secs Computing kpt #: 247 total cpu time spent up to now is 135.5 secs Computing kpt #: 248 total cpu time spent up to now is 135.9 secs Computing kpt #: 249 total cpu time spent up to now is 136.4 secs Computing kpt #: 250 total cpu time spent up to now is 136.8 secs Computing kpt #: 251 total cpu time spent up to now is 137.2 secs Computing kpt #: 252 total cpu time spent up to now is 137.6 secs Computing kpt #: 253 total cpu time spent up to now is 138.2 secs Computing kpt #: 254 total cpu time spent up to now is 138.7 secs Computing kpt #: 255 total cpu time spent up to now is 139.3 secs Computing kpt #: 256 total cpu time spent up to now is 139.9 secs Computing kpt #: 257 total cpu time spent up to now is 140.7 secs Computing kpt #: 258 total cpu time spent up to now is 141.4 secs Computing kpt #: 259 total cpu time spent up to now is 142.0 secs Computing kpt #: 260 total cpu time spent up to now is 142.5 secs Computing kpt #: 261 total cpu time spent up to now is 143.1 secs Computing kpt #: 262 total cpu time spent up to now is 143.6 secs Computing kpt #: 263 total cpu time spent up to now is 144.2 secs Computing kpt #: 264 total cpu time spent up to now is 144.7 secs Computing kpt #: 265 total cpu time spent up to now is 145.3 secs Computing kpt #: 266 total cpu time spent up to now is 145.8 secs Computing kpt #: 267 total cpu time spent up to now is 146.3 secs Computing kpt #: 268 total cpu time spent up to now is 146.9 secs Computing kpt #: 269 total cpu time spent up to now is 147.4 secs Computing kpt #: 270 total cpu time spent up to now is 148.0 secs Computing kpt #: 271 total cpu time spent up to now is 148.5 secs Computing kpt #: 272 total cpu time spent up to now is 149.1 secs Computing kpt #: 273 total cpu time spent up to now is 149.6 secs Computing kpt #: 274 total cpu time spent up to now is 150.2 secs Computing kpt #: 275 total cpu time spent up to now is 150.7 secs Computing kpt #: 276 total cpu time spent up to now is 151.3 secs Computing kpt #: 277 total cpu time spent up to now is 151.9 secs Computing kpt #: 278 total cpu time spent up to now is 152.4 secs Computing kpt #: 279 total cpu time spent up to now is 153.0 secs Computing kpt #: 280 total cpu time spent up to now is 153.6 secs Computing kpt #: 281 total cpu time spent up to now is 154.2 secs Computing kpt #: 282 total cpu time spent up to now is 154.7 secs Computing kpt #: 283 total cpu time spent up to now is 155.3 secs Computing kpt #: 284 total cpu time spent up to now is 155.9 secs ethr = 2.63E-08, avg # of iterations = 24.6 total cpu time spent up to now is 155.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -16.8586 -16.8586 -16.4308 -16.4308 -16.4308 -16.4308 -12.2858 -12.2858 -1.4238 -1.4238 -0.4099 -0.4099 -0.4099 -0.4099 1.1966 1.1966 1.4570 1.4570 1.4570 1.4570 2.3529 2.3529 2.3529 2.3529 2.3818 2.3818 2.7900 2.7900 3.1329 3.1329 3.1329 3.1329 5.6825 5.6825 5.6825 5.6825 5.7797 5.7797 6.1865 6.1865 6.1865 6.1865 9.3680 9.3680 11.7446 11.7446 k = 0.0000 0.0135-0.0000 ( 6619 PWs) bands (ev): -16.8584 -16.8584 -16.4309 -16.4309 -16.4307 -16.4307 -12.2859 -12.2859 -1.4235 -1.4235 -0.4095 -0.4095 -0.4092 -0.4092 1.1960 1.1960 1.4558 1.4558 1.4566 1.4566 2.3525 2.3525 2.3526 2.3526 2.3814 2.3814 2.7891 2.7891 3.1311 3.1311 3.1322 3.1322 5.6827 5.6827 5.6832 5.6832 5.7802 5.7802 6.1865 6.1865 6.1882 6.1882 9.3713 9.3713 11.7474 11.7477 k = 0.0000 0.0270-0.0000 ( 6627 PWs) bands (ev): -16.8577 -16.8577 -16.4312 -16.4312 -16.4307 -16.4307 -12.2862 -12.2862 -1.4226 -1.4226 -0.4082 -0.4082 -0.4073 -0.4073 1.1941 1.1941 1.4522 1.4522 1.4555 1.4555 2.3510 2.3510 2.3515 2.3515 2.3801 2.3801 2.7861 2.7861 3.1258 3.1258 3.1302 3.1302 5.6835 5.6835 5.6855 5.6855 5.7817 5.7817 6.1865 6.1865 6.1933 6.1933 9.3811 9.3811 11.7505 11.7505 k = 0.0000 0.0405-0.0000 ( 6639 PWs) bands (ev): -16.8565 -16.8565 -16.4317 -16.4317 -16.4307 -16.4307 -12.2866 -12.2866 -1.4210 -1.4210 -0.4062 -0.4062 -0.4040 -0.4040 1.1909 1.1909 1.4463 1.4463 1.4536 1.4536 2.3486 2.3486 2.3497 2.3497 2.3780 2.3780 2.7812 2.7812 3.1171 3.1171 3.1268 3.1268 5.6847 5.6847 5.6892 5.6892 5.7843 5.7843 6.1866 6.1866 6.2018 6.2018 9.3975 9.3975 11.7579 11.7579 k = 0.0000 0.0541-0.0000 ( 6639 PWs) bands (ev): -16.8550 -16.8550 -16.4324 -16.4324 -16.4306 -16.4306 -12.2872 -12.2872 -1.4188 -1.4188 -0.4033 -0.4033 -0.3994 -0.3994 1.1864 1.1864 1.4383 1.4383 1.4509 1.4509 2.3453 2.3453 2.3472 2.3472 2.3752 2.3752 2.7743 2.7743 3.1052 3.1052 3.1221 3.1221 5.6864 5.6864 5.6944 5.6944 5.7879 5.7879 6.1868 6.1868 6.2135 6.2135 9.4202 9.4202 11.7682 11.7682 k = 0.0000 0.0676-0.0000 ( 6651 PWs) bands (ev): -16.8529 -16.8529 -16.4333 -16.4333 -16.4306 -16.4306 -12.2880 -12.2880 -1.4160 -1.4160 -0.3996 -0.3996 -0.3935 -0.3935 1.1804 1.1804 1.4283 1.4283 1.4474 1.4474 2.3412 2.3412 2.3441 2.3441 2.3716 2.3716 2.7654 2.7654 3.0902 3.0902 3.1160 3.1160 5.6883 5.6883 5.7011 5.7011 5.7927 5.7927 6.1870 6.1870 6.2281 6.2281 9.4492 9.4492 11.7814 11.7814 k = 0.0000 0.0811-0.0000 ( 6643 PWs) bands (ev): -16.8505 -16.8505 -16.4344 -16.4344 -16.4305 -16.4305 -12.2889 -12.2889 -1.4127 -1.4127 -0.3951 -0.3951 -0.3864 -0.3864 1.1729 1.1729 1.4166 1.4166 1.4430 1.4430 2.3363 2.3363 2.3404 2.3404 2.3673 2.3673 2.7544 2.7544 3.0726 3.0726 3.1087 3.1087 5.6904 5.6904 5.7090 5.7090 5.7986 5.7986 6.1872 6.1872 6.2456 6.2456 9.4844 9.4844 11.7973 11.7973 k = 0.0000 0.0946-0.0000 ( 6635 PWs) bands (ev): -16.8476 -16.8476 -16.4357 -16.4357 -16.4304 -16.4304 -12.2900 -12.2900 -1.4087 -1.4087 -0.3897 -0.3897 -0.3780 -0.3780 1.1638 1.1638 1.4033 1.4033 1.4377 1.4377 2.3308 2.3308 2.3361 2.3361 2.3625 2.3625 2.7412 2.7412 3.0526 3.0526 3.1002 3.1002 5.6927 5.6927 5.7182 5.7182 5.8057 5.8057 6.1874 6.1874 6.2657 6.2657 9.5255 9.5255 11.8160 11.8160 k = 0.0000 0.1081-0.0000 ( 6643 PWs) bands (ev): -16.8443 -16.8443 -16.4372 -16.4372 -16.4303 -16.4303 -12.2913 -12.2913 -1.4042 -1.4042 -0.3836 -0.3836 -0.3683 -0.3683 1.1529 1.1529 1.3889 1.3889 1.4314 1.4314 2.3247 2.3247 2.3313 2.3313 2.3572 2.3572 2.7258 2.7258 3.0306 3.0306 3.0905 3.0905 5.6950 5.6950 5.7286 5.7286 5.8139 5.8139 6.1877 6.1877 6.2880 6.2880 9.5723 9.5723 11.8372 11.8372 k = 0.0000 0.1216-0.0000 ( 6635 PWs) bands (ev): -16.8405 -16.8405 -16.4390 -16.4390 -16.4302 -16.4302 -12.2927 -12.2927 -1.3992 -1.3992 -0.3768 -0.3768 -0.3575 -0.3575 1.1401 1.1401 1.3735 1.3735 1.4242 1.4242 2.3182 2.3182 2.3261 2.3261 2.3516 2.3516 2.7082 2.7082 3.0071 3.0071 3.0796 3.0796 5.6973 5.6973 5.7400 5.7400 5.8233 5.8233 6.1880 6.1880 6.3123 6.3123 9.6247 9.6247 11.8609 11.8609 k = 0.0000 0.1351-0.0000 ( 6635 PWs) bands (ev): -16.8364 -16.8364 -16.4409 -16.4409 -16.4301 -16.4301 -12.2942 -12.2942 -1.3937 -1.3937 -0.3691 -0.3691 -0.3454 -0.3454 1.1254 1.1254 1.3575 1.3575 1.4158 1.4158 2.3114 2.3114 2.3206 2.3206 2.3456 2.3456 2.6883 2.6883 2.9823 2.9823 3.0675 3.0675 5.6995 5.6995 5.7524 5.7524 5.8338 5.8338 6.1884 6.1884 6.3382 6.3382 9.6824 9.6824 11.8870 11.8870 k = 0.0000 0.1486-0.0000 ( 6631 PWs) bands (ev): -16.8319 -16.8319 -16.4431 -16.4431 -16.4300 -16.4300 -12.2958 -12.2958 -1.3877 -1.3877 -0.3608 -0.3608 -0.3322 -0.3322 1.1088 1.1088 1.3411 1.3411 1.4064 1.4064 2.3045 2.3045 2.3149 2.3149 2.3394 2.3394 2.6660 2.6660 2.9568 2.9568 3.0545 3.0545 5.7017 5.7017 5.7657 5.7657 5.8452 5.8452 6.1888 6.1888 6.3655 6.3655 9.7450 9.7450 11.9153 11.9153 k = 0.0000 0.1622-0.0000 ( 6635 PWs) bands (ev): -16.8271 -16.8271 -16.4454 -16.4454 -16.4299 -16.4299 -12.2976 -12.2976 -1.3813 -1.3813 -0.3517 -0.3517 -0.3179 -0.3179 1.0902 1.0902 1.3245 1.3245 1.3957 1.3957 2.2975 2.2975 2.3091 2.3091 2.3331 2.3331 2.6415 2.6415 2.9309 2.9309 3.0405 3.0405 5.7037 5.7037 5.7798 5.7798 5.8576 5.8576 6.1892 6.1892 6.3939 6.3939 9.8125 9.8125 11.9456 11.9456 k = 0.0000 0.1757-0.0000 ( 6639 PWs) bands (ev): -16.8219 -16.8219 -16.4480 -16.4480 -16.4297 -16.4297 -12.2994 -12.2994 -1.3745 -1.3745 -0.3419 -0.3419 -0.3024 -0.3024 1.0698 1.0698 1.3079 1.3079 1.3839 1.3839 2.2907 2.2907 2.3031 2.3031 2.3268 2.3268 2.6146 2.6146 2.9048 2.9048 3.0255 3.0255 5.7056 5.7056 5.7945 5.7945 5.8708 5.8708 6.1897 6.1897 6.4231 6.4231 9.8844 9.8844 11.9777 11.9777 k = 0.0000 0.1892-0.0000 ( 6643 PWs) bands (ev): -16.8164 -16.8164 -16.4508 -16.4508 -16.4296 -16.4296 -12.3013 -12.3013 -1.3674 -1.3674 -0.3315 -0.3315 -0.2859 -0.2859 1.0477 1.0477 1.2912 1.2912 1.3708 1.3708 2.2841 2.2841 2.2972 2.2972 2.3208 2.3208 2.5857 2.5857 2.8789 2.8789 3.0097 3.0097 5.7074 5.7074 5.8098 5.8098 5.8847 5.8847 6.1902 6.1902 6.4527 6.4527 9.9606 9.9606 12.0116 12.0116 k = 0.0000 0.2027-0.0000 ( 6643 PWs) bands (ev): -16.8105 -16.8105 -16.4538 -16.4538 -16.4295 -16.4295 -12.3033 -12.3033 -1.3600 -1.3600 -0.3204 -0.3204 -0.2685 -0.2685 1.0242 1.0242 1.2746 1.2746 1.3564 1.3564 2.2779 2.2779 2.2912 2.2912 2.3151 2.3151 2.5548 2.5548 2.8533 2.8533 2.9931 2.9931 5.7091 5.7091 5.8254 5.8254 5.8990 5.8990 6.1907 6.1907 6.4825 6.4825 10.0406 10.0406 12.0469 12.0469 k = 0.0000 0.2162-0.0000 ( 6635 PWs) bands (ev): -16.8044 -16.8044 -16.4570 -16.4570 -16.4293 -16.4293 -12.3053 -12.3053 -1.3523 -1.3523 -0.3088 -0.3088 -0.2500 -0.2500 0.9996 0.9996 1.2579 1.2579 1.3408 1.3408 2.2723 2.2723 2.2851 2.2851 2.3101 2.3101 2.5224 2.5224 2.8281 2.8281 2.9758 2.9758 5.7107 5.7107 5.8414 5.8414 5.9138 5.9138 6.1913 6.1913 6.5124 6.5124 10.1243 10.1243 12.0834 12.0834 k = 0.0000 0.2297-0.0000 ( 6631 PWs) bands (ev): -16.7980 -16.7980 -16.4604 -16.4604 -16.4292 -16.4292 -12.3074 -12.3074 -1.3444 -1.3444 -0.2967 -0.2967 -0.2307 -0.2307 0.9742 0.9742 1.2412 1.2412 1.3239 1.3239 2.2672 2.2672 2.2788 2.2788 2.3059 2.3059 2.4885 2.4885 2.8034 2.8034 2.9578 2.9578 5.7122 5.7122 5.8575 5.8575 5.9289 5.9289 6.1919 6.1919 6.5419 6.5419 10.2113 10.2113 12.1210 12.1210 k = 0.0000 0.2432-0.0000 ( 6647 PWs) bands (ev): -16.7914 -16.7914 -16.4640 -16.4640 -16.4290 -16.4290 -12.3095 -12.3095 -1.3363 -1.3363 -0.2842 -0.2842 -0.2106 -0.2106 0.9482 0.9482 1.2245 1.2245 1.3058 1.3058 2.2629 2.2629 2.2724 2.2724 2.3027 2.3027 2.4537 2.4537 2.7791 2.7791 2.9394 2.9394 5.7136 5.7136 5.8738 5.8738 5.9441 5.9441 6.1925 6.1925 6.5710 6.5710 10.3014 10.3014 12.1594 12.1594 k = 0.0000 0.2568-0.0000 ( 6639 PWs) bands (ev): -16.7846 -16.7846 -16.4678 -16.4678 -16.4289 -16.4289 -12.3116 -12.3116 -1.3282 -1.3282 -0.2713 -0.2713 -0.1898 -0.1898 0.9221 0.9221 1.2076 1.2076 1.2866 1.2866 2.2594 2.2594 2.2657 2.2657 2.3006 2.3006 2.4183 2.4183 2.7553 2.7553 2.9204 2.9204 5.7150 5.7150 5.8899 5.8899 5.9593 5.9593 6.1932 6.1932 6.5994 6.5994 10.3942 10.3942 12.1983 12.1983 k = 0.0000 0.2703-0.0000 ( 6631 PWs) bands (ev): -16.7776 -16.7776 -16.4718 -16.4718 -16.4287 -16.4287 -12.3137 -12.3137 -1.3200 -1.3200 -0.2580 -0.2580 -0.1683 -0.1683 0.8960 0.8960 1.1906 1.1906 1.2663 1.2663 2.2568 2.2568 2.2589 2.2589 2.2997 2.2997 2.3828 2.3828 2.7319 2.7319 2.9011 2.9011 5.7162 5.7162 5.9059 5.9059 5.9744 5.9744 6.1939 6.1939 6.6270 6.6270 10.4895 10.4895 12.2374 12.2374 k = 0.0000 0.2838-0.0000 ( 6631 PWs) bands (ev): -16.7705 -16.7705 -16.4759 -16.4759 -16.4285 -16.4285 -12.3157 -12.3157 -1.3118 -1.3118 -0.2446 -0.2446 -0.1463 -0.1463 0.8704 0.8704 1.1735 1.1735 1.2450 1.2450 2.2521 2.2521 2.2549 2.2549 2.3000 2.3000 2.3474 2.3474 2.7089 2.7089 2.8815 2.8815 5.7174 5.7174 5.9217 5.9217 5.9893 5.9893 6.1946 6.1946 6.6536 6.6536 10.5870 10.5870 12.2765 12.2765 k = 0.0000 0.2973-0.0000 ( 6631 PWs) bands (ev): -16.7633 -16.7633 -16.4802 -16.4802 -16.4284 -16.4284 -12.3178 -12.3178 -1.3037 -1.3037 -0.2310 -0.2310 -0.1238 -0.1238 0.8454 0.8454 1.1562 1.1562 1.2229 1.2229 2.2453 2.2453 2.2535 2.2535 2.3014 2.3014 2.3131 2.3131 2.6863 2.6863 2.8617 2.8617 5.7186 5.7186 5.9370 5.9370 6.0037 6.0037 6.1955 6.1955 6.6791 6.6791 10.6864 10.6864 12.3154 12.3154 k = 0.0000 0.3108-0.0000 ( 6631 PWs) bands (ev): -16.7560 -16.7560 -16.4847 -16.4847 -16.4282 -16.4282 -12.3197 -12.3197 -1.2958 -1.2958 -0.2174 -0.2174 -0.1010 -0.1010 0.8214 0.8214 1.1390 1.1390 1.2002 1.2002 2.2386 2.2386 2.2509 2.2509 2.2818 2.2818 2.3039 2.3039 2.6640 2.6640 2.8418 2.8418 5.7196 5.7196 5.9519 5.9519 6.0177 6.0177 6.1963 6.1963 6.7033 6.7033 10.7873 10.7873 12.3536 12.3536 k = 0.0000 0.3243-0.0000 ( 6623 PWs) bands (ev): -16.7487 -16.7487 -16.4892 -16.4892 -16.4281 -16.4281 -12.3217 -12.3217 -1.2880 -1.2880 -0.2040 -0.2040 -0.0781 -0.0781 0.7984 0.7984 1.1217 1.1217 1.1770 1.1770 2.2321 2.2321 2.2358 2.2358 2.2651 2.2651 2.3074 2.3074 2.6421 2.6421 2.8219 2.8219 5.7206 5.7206 5.9662 5.9662 6.0311 6.0311 6.1972 6.1972 6.7262 6.7262 10.8895 10.8895 12.3909 12.3909 k = 0.0000 0.3378-0.0000 ( 6607 PWs) bands (ev): -16.7414 -16.7414 -16.4939 -16.4939 -16.4280 -16.4280 -12.3235 -12.3235 -1.2805 -1.2805 -0.1908 -0.1908 -0.0552 -0.0552 0.7768 0.7768 1.1046 1.1046 1.1535 1.1535 2.2072 2.2072 2.2259 2.2259 2.2642 2.2642 2.3119 2.3119 2.6205 2.6205 2.8022 2.8022 5.7216 5.7216 5.9798 5.9798 6.0438 6.0438 6.1982 6.1982 6.7477 6.7477 10.9927 10.9927 12.4270 12.4270 k = 0.0000 0.3514-0.0000 ( 6607 PWs) bands (ev): -16.7342 -16.7342 -16.4986 -16.4986 -16.4278 -16.4278 -12.3252 -12.3252 -1.2733 -1.2733 -0.1779 -0.1779 -0.0325 -0.0325 0.7567 0.7567 1.0878 1.0878 1.1301 1.1301 2.1776 2.1776 2.2199 2.2199 2.2672 2.2672 2.3173 2.3173 2.5993 2.5993 2.7827 2.7827 5.7224 5.7224 5.9927 5.9927 6.0557 6.0557 6.1992 6.1992 6.7677 6.7677 11.0965 11.0965 12.4617 12.4617 k = 0.0000 0.3649-0.0000 ( 6616 PWs) bands (ev): -16.7271 -16.7271 -16.5033 -16.5033 -16.4277 -16.4277 -12.3269 -12.3269 -1.2665 -1.2665 -0.1656 -0.1656 -0.0102 -0.0102 0.7382 0.7382 1.0715 1.0715 1.1068 1.1068 2.1492 2.1492 2.2143 2.2143 2.2718 2.2718 2.3234 2.3234 2.5785 2.5785 2.7636 2.7636 5.7232 5.7232 6.0048 6.0048 6.0667 6.0667 6.2003 6.2003 6.7861 6.7861 11.2005 11.2005 12.4945 12.4945 k = 0.0000 0.3784-0.0000 ( 6624 PWs) bands (ev): -16.7203 -16.7203 -16.5080 -16.5080 -16.4276 -16.4276 -12.3284 -12.3284 -1.2602 -1.2602 -0.1538 -0.1538 0.0114 0.0114 0.7214 0.7214 1.0557 1.0557 1.0842 1.0842 2.1226 2.1226 2.2091 2.2091 2.2776 2.2776 2.3301 2.3301 2.5582 2.5582 2.7451 2.7451 5.7240 5.7240 6.0159 6.0159 6.0768 6.0768 6.2015 6.2015 6.8029 6.8029 11.3044 11.3044 12.5253 12.5253 k = 0.0000 0.3919-0.0000 ( 6608 PWs) bands (ev): -16.7137 -16.7137 -16.5126 -16.5126 -16.4275 -16.4275 -12.3298 -12.3298 -1.2543 -1.2543 -0.1429 -0.1429 0.0321 0.0321 0.7064 0.7064 1.0408 1.0408 1.0624 1.0624 2.0981 2.0981 2.2044 2.2044 2.2845 2.2845 2.3373 2.3373 2.5384 2.5384 2.7273 2.7273 5.7246 5.7246 6.0261 6.0261 6.0859 6.0859 6.2027 6.2027 6.8180 6.8180 11.4078 11.4078 12.5537 12.5537 k = 0.0000 0.4054-0.0000 ( 6608 PWs) bands (ev): -16.7075 -16.7075 -16.5170 -16.5170 -16.4274 -16.4274 -12.3310 -12.3310 -1.2490 -1.2490 -0.1329 -0.1329 0.0516 0.0516 0.6933 0.6933 1.0268 1.0268 1.0418 1.0418 2.0761 2.0761 2.2001 2.2001 2.2924 2.2924 2.3448 2.3448 2.5192 2.5192 2.7105 2.7105 5.7252 5.7252 6.0352 6.0352 6.0939 6.0939 6.2039 6.2039 6.8314 6.8314 11.5100 11.5100 12.5794 12.5794 k = 0.0000 0.4189-0.0000 ( 6592 PWs) bands (ev): -16.7017 -16.7017 -16.5211 -16.5211 -16.4273 -16.4273 -12.3321 -12.3321 -1.2443 -1.2443 -0.1239 -0.1239 0.0695 0.0695 0.6821 0.6821 1.0141 1.0141 1.0228 1.0228 2.0566 2.0566 2.1963 2.1963 2.3012 2.3012 2.3523 2.3523 2.5006 2.5006 2.6948 2.6948 5.7257 5.7257 6.0432 6.0432 6.1008 6.1008 6.2051 6.2051 6.8431 6.8431 11.6104 11.6104 12.6023 12.6023 k = 0.0000 0.4324-0.0000 ( 6584 PWs) bands (ev): -16.6966 -16.6966 -16.5249 -16.5249 -16.4273 -16.4273 -12.3331 -12.3331 -1.2403 -1.2403 -0.1161 -0.1161 0.0856 0.0856 0.6727 0.6727 1.0029 1.0029 1.0059 1.0059 2.0399 2.0399 2.1931 2.1931 2.3106 2.3106 2.3596 2.3596 2.4829 2.4829 2.6806 2.6806 5.7261 5.7261 6.0501 6.0501 6.1066 6.1066 6.2062 6.2062 6.8530 6.8530 11.7080 11.7080 12.6221 12.6221 k = 0.0000 0.4459-0.0000 ( 6580 PWs) bands (ev): -16.6921 -16.6921 -16.5283 -16.5283 -16.4272 -16.4272 -12.3338 -12.3338 -1.2369 -1.2369 -0.1096 -0.1096 0.0993 0.0993 0.6652 0.6652 0.9913 0.9913 0.9934 0.9934 2.0260 2.0260 2.1904 2.1904 2.3204 2.3204 2.3663 2.3663 2.4663 2.4663 2.6683 2.6683 5.7265 5.7265 6.0557 6.0557 6.1113 6.1113 6.2072 6.2072 6.8612 6.8612 11.8014 11.8014 12.6407 12.6407 k = 0.0000 0.4595-0.0000 ( 6572 PWs) bands (ev): -16.6885 -16.6885 -16.5310 -16.5310 -16.4272 -16.4272 -12.3345 -12.3345 -1.2342 -1.2342 -0.1044 -0.1044 0.1105 0.1105 0.6594 0.6594 0.9794 0.9794 0.9857 0.9857 2.0151 2.0151 2.1883 2.1883 2.3302 2.3302 2.3721 2.3721 2.4513 2.4513 2.6581 2.6581 5.7268 5.7268 6.0602 6.0602 6.1150 6.1150 6.2081 6.2081 6.8675 6.8675 11.8880 11.8880 12.5799 12.5799 k = 0.0000 0.4730-0.0000 ( 6552 PWs) bands (ev): -16.6857 -16.6857 -16.5331 -16.5331 -16.4271 -16.4271 -12.3349 -12.3349 -1.2323 -1.2323 -0.1006 -0.1006 0.1187 0.1187 0.6553 0.6553 0.9707 0.9707 0.9800 0.9800 2.0073 2.0073 2.1868 2.1868 2.3392 2.3392 2.3766 2.3766 2.4385 2.4385 2.6504 2.6504 5.7270 5.7270 6.0634 6.0634 6.1175 6.1175 6.2087 6.2087 6.8721 6.8721 11.9633 11.9633 12.5228 12.5228 k = 0.0000 0.4865-0.0000 ( 6568 PWs) bands (ev): -16.6841 -16.6841 -16.5344 -16.5344 -16.4271 -16.4271 -12.3352 -12.3352 -1.2311 -1.2311 -0.0984 -0.0984 0.1237 0.1237 0.6529 0.6529 0.9654 0.9654 0.9766 0.9766 2.0025 2.0025 2.1859 2.1859 2.3461 2.3461 2.3794 2.3794 2.4294 2.4294 2.6457 2.6457 5.7271 5.7271 6.0653 6.0653 6.1191 6.1191 6.2091 6.2091 6.8748 6.8748 12.0182 12.0182 12.4786 12.4786 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -16.6835 -16.6835 -16.5348 -16.5348 -16.4271 -16.4271 -12.3353 -12.3353 -1.2307 -1.2307 -0.0976 -0.0976 0.1254 0.1254 0.6520 0.6520 0.9636 0.9636 0.9755 0.9755 2.0010 2.0010 2.1856 2.1856 2.3487 2.3487 2.3804 2.3804 2.4260 2.4260 2.6441 2.6441 5.7272 5.7272 6.0660 6.0660 6.1196 6.1196 6.2093 6.2093 6.8757 6.8757 12.0392 12.0392 12.4611 12.4611 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -16.6835 -16.6835 -16.5348 -16.5348 -16.4271 -16.4271 -12.3353 -12.3353 -1.2307 -1.2307 -0.0976 -0.0976 0.1254 0.1254 0.6520 0.6520 0.9636 0.9636 0.9755 0.9755 2.0010 2.0010 2.1856 2.1856 2.3487 2.3487 2.3804 2.3804 2.4260 2.4260 2.6441 2.6441 5.7272 5.7272 6.0660 6.0660 6.1196 6.1196 6.2093 6.2093 6.8757 6.8757 12.0392 12.0392 12.4611 12.4611 k = 0.0135 0.5000-0.0000 ( 6568 PWs) bands (ev): -16.6834 -16.6834 -16.5348 -16.5348 -16.4272 -16.4272 -12.3352 -12.3352 -1.2311 -1.2311 -0.0980 -0.0980 0.1251 0.1251 0.6492 0.6492 0.9645 0.9645 0.9763 0.9763 1.9984 1.9984 2.1865 2.1865 2.3485 2.3485 2.3798 2.3798 2.4274 2.4274 2.6444 2.6444 5.7279 5.7279 6.0661 6.0661 6.1200 6.1200 6.2103 6.2103 6.8767 6.8767 12.0392 12.0392 12.4639 12.4639 k = 0.0270 0.5000-0.0000 ( 6572 PWs) bands (ev): -16.6829 -16.6829 -16.5347 -16.5347 -16.4274 -16.4274 -12.3352 -12.3352 -1.2323 -1.2323 -0.0991 -0.0991 0.1240 0.1240 0.6408 0.6408 0.9668 0.9668 0.9791 0.9791 1.9909 1.9909 2.1894 2.1894 2.3478 2.3478 2.3782 2.3782 2.4314 2.4314 2.6455 2.6455 5.7299 5.7299 6.0667 6.0667 6.1212 6.1212 6.2134 6.2134 6.8796 6.8796 12.0392 12.0392 12.4723 12.4723 k = 0.0405 0.5000-0.0000 ( 6590 PWs) bands (ev): -16.6821 -16.6821 -16.5345 -16.5345 -16.4277 -16.4277 -12.3352 -12.3352 -1.2341 -1.2341 -0.1010 -0.1010 0.1223 0.1223 0.6276 0.6276 0.9697 0.9697 0.9841 0.9841 1.9786 1.9786 2.1945 2.1945 2.3463 2.3463 2.3761 2.3761 2.4369 2.4369 2.6477 2.6477 5.7334 5.7334 6.0676 6.0676 6.1231 6.1231 6.2185 6.2185 6.8845 6.8845 12.0391 12.0391 12.4860 12.4860 k = 0.0541 0.5000-0.0000 ( 6592 PWs) bands (ev): -16.6810 -16.6810 -16.5342 -16.5342 -16.4282 -16.4282 -12.3352 -12.3352 -1.2368 -1.2368 -0.1038 -0.1038 0.1201 0.1201 0.6103 0.6103 0.9728 0.9728 0.9909 0.9909 1.9621 1.9621 2.2017 2.2017 2.3436 2.3436 2.3743 2.3743 2.4430 2.4430 2.6511 2.6511 5.7382 5.7382 6.0688 6.0688 6.1256 6.1256 6.2255 6.2255 6.8915 6.8915 12.0390 12.0390 12.5045 12.5045 k = 0.0676 0.5000-0.0000 ( 6596 PWs) bands (ev): -16.6796 -16.6796 -16.5338 -16.5338 -16.4288 -16.4288 -12.3352 -12.3352 -1.2402 -1.2402 -0.1076 -0.1076 0.1177 0.1177 0.5898 0.5898 0.9761 0.9761 0.9986 0.9986 1.9419 1.9419 2.2112 2.2112 2.3393 2.3393 2.3732 2.3732 2.4486 2.4486 2.6561 2.6561 5.7443 5.7443 6.0702 6.0702 6.1287 6.1287 6.2343 6.2343 6.9006 6.9006 12.0387 12.0387 12.5272 12.5272 k = 0.0811 0.5000-0.0000 ( 6604 PWs) bands (ev): -16.6779 -16.6779 -16.5334 -16.5334 -16.4296 -16.4296 -12.3352 -12.3352 -1.2443 -1.2443 -0.1124 -0.1124 0.1152 0.1152 0.5667 0.5667 0.9797 0.9797 1.0063 1.0063 1.9187 1.9187 2.2227 2.2227 2.3331 2.3331 2.3732 2.3732 2.4532 2.4532 2.6630 2.6630 5.7516 5.7516 6.0718 6.0718 6.1324 6.1324 6.2447 6.2447 6.9118 6.9118 12.0383 12.0383 12.5530 12.5530 k = 0.0946 0.5000-0.0000 ( 6606 PWs) bands (ev): -16.6759 -16.6759 -16.5328 -16.5328 -16.4305 -16.4305 -12.3352 -12.3352 -1.2491 -1.2491 -0.1185 -0.1185 0.1130 0.1130 0.5418 0.5418 0.9839 0.9839 1.0133 1.0133 1.8931 1.8931 2.2362 2.2362 2.3250 2.3250 2.3739 2.3739 2.4566 2.4566 2.6720 2.6720 5.7601 5.7601 6.0735 6.0735 6.1365 6.1365 6.2565 6.2565 6.9253 6.9253 12.0378 12.0378 12.5812 12.5812 k = 0.1081 0.5000-0.0000 ( 6614 PWs) bands (ev): -16.6736 -16.6736 -16.5323 -16.5323 -16.4316 -16.4316 -12.3352 -12.3352 -1.2546 -1.2546 -0.1260 -0.1260 0.1112 0.1112 0.5156 0.5156 0.9885 0.9885 1.0194 1.0194 1.8656 1.8656 2.2512 2.2512 2.3152 2.3152 2.3747 2.3747 2.4591 2.4591 2.6829 2.6829 5.7697 5.7697 6.0753 6.0753 6.1412 6.1412 6.2693 6.2693 6.9412 6.9412 12.0369 12.0369 12.6108 12.6108 k = 0.1216 0.5000-0.0000 ( 6616 PWs) bands (ev): -16.6710 -16.6710 -16.5316 -16.5316 -16.4328 -16.4328 -12.3351 -12.3351 -1.2608 -1.2608 -0.1349 -0.1349 0.1102 0.1102 0.4884 0.4884 0.9937 0.9937 1.0240 1.0240 1.8368 1.8368 2.2673 2.2673 2.3041 2.3041 2.3749 2.3749 2.4618 2.4618 2.6954 2.6954 5.7803 5.7803 6.0770 6.0770 6.1463 6.1463 6.2828 6.2828 6.9594 6.9594 12.0357 12.0357 12.6413 12.6413 k = 0.1351 0.5000-0.0000 ( 6624 PWs) bands (ev): -16.6681 -16.6681 -16.5309 -16.5309 -16.4341 -16.4341 -12.3351 -12.3351 -1.2677 -1.2677 -0.1452 -0.1452 0.1101 0.1101 0.4605 0.4605 0.9994 0.9994 1.0270 1.0270 1.8069 1.8069 2.2826 2.2826 2.2927 2.2927 2.3739 2.3739 2.4657 2.4657 2.7091 2.7091 5.7919 5.7919 6.0788 6.0788 6.1519 6.1519 6.2966 6.2966 6.9801 6.9801 12.0341 12.0341 12.6724 12.6724 k = 0.1486 0.5000-0.0000 ( 6628 PWs) bands (ev): -16.6650 -16.6650 -16.5301 -16.5301 -16.4356 -16.4356 -12.3351 -12.3351 -1.2751 -1.2751 -0.1570 -0.1570 0.1110 0.1110 0.4324 0.4324 1.0055 1.0055 1.0284 1.0284 1.7764 1.7764 2.2767 2.2767 2.3002 2.3002 2.3722 2.3722 2.4719 2.4719 2.7238 2.7238 5.8042 5.8042 6.0805 6.0805 6.1581 6.1581 6.3104 6.3104 7.0031 7.0031 12.0320 12.0320 12.7042 12.7042 k = 0.1622 0.5000-0.0000 ( 6626 PWs) bands (ev): -16.6617 -16.6617 -16.5293 -16.5293 -16.4372 -16.4372 -12.3350 -12.3350 -1.2831 -1.2831 -0.1702 -0.1702 0.1130 0.1130 0.4042 0.4042 1.0122 1.0122 1.0281 1.0281 1.7455 1.7455 2.2622 2.2622 2.3106 2.3106 2.3727 2.3727 2.4810 2.4810 2.7388 2.7388 5.8172 5.8172 6.0821 6.0821 6.1647 6.1647 6.3239 6.3239 7.0285 7.0285 12.0293 12.0293 12.7368 12.7368 k = 0.1757 0.5000-0.0000 ( 6626 PWs) bands (ev): -16.6581 -16.6581 -16.5285 -16.5285 -16.4390 -16.4390 -12.3350 -12.3350 -1.2917 -1.2917 -0.1846 -0.1846 0.1161 0.1161 0.3761 0.3761 1.0189 1.0189 1.0266 1.0266 1.7145 1.7145 2.2465 2.2465 2.3120 2.3120 2.3800 2.3800 2.4930 2.4930 2.7541 2.7541 5.8309 5.8309 6.0836 6.0836 6.1719 6.1719 6.3368 6.3368 7.0559 7.0559 12.0260 12.0260 12.7703 12.7703 k = 0.1892 0.5000-0.0000 ( 6622 PWs) bands (ev): -16.6542 -16.6542 -16.5276 -16.5276 -16.4410 -16.4410 -12.3350 -12.3350 -1.3007 -1.3007 -0.2001 -0.2001 0.1203 0.1203 0.3484 0.3484 1.0213 1.0213 1.0285 1.0285 1.6836 1.6836 2.2300 2.2300 2.3036 2.3036 2.3949 2.3949 2.5076 2.5076 2.7691 2.7691 5.8450 5.8450 6.0850 6.0850 6.1794 6.1794 6.3491 6.3491 7.0854 7.0854 12.0221 12.0221 12.8048 12.8048 k = 0.2027 0.5000-0.0000 ( 6626 PWs) bands (ev): -16.6502 -16.6502 -16.5266 -16.5266 -16.4430 -16.4430 -12.3350 -12.3350 -1.3101 -1.3101 -0.2165 -0.2165 0.1254 0.1254 0.3212 0.3212 1.0171 1.0171 1.0360 1.0360 1.6529 1.6529 2.2127 2.2127 2.2893 2.2893 2.4140 2.4140 2.5243 2.5243 2.7839 2.7839 5.8595 5.8595 6.0863 6.0863 6.1874 6.1874 6.3605 6.3605 7.1166 7.1166 12.0174 12.0174 12.8405 12.8405 k = 0.2162 0.5000-0.0000 ( 6626 PWs) bands (ev): -16.6459 -16.6459 -16.5257 -16.5257 -16.4453 -16.4453 -12.3349 -12.3349 -1.3199 -1.3199 -0.2336 -0.2336 0.1310 0.1310 0.2949 0.2949 1.0112 1.0112 1.0444 1.0444 1.6227 1.6227 2.1948 2.1948 2.2713 2.2713 2.4350 2.4350 2.5428 2.5428 2.7982 2.7982 5.8743 5.8743 6.0875 6.0875 6.1957 6.1957 6.3710 6.3710 7.1492 7.1492 12.0120 12.0120 12.8773 12.8773 k = 0.2297 0.5000-0.0000 ( 6622 PWs) bands (ev): -16.6415 -16.6415 -16.5247 -16.5247 -16.4476 -16.4476 -12.3349 -12.3349 -1.3300 -1.3300 -0.2512 -0.2512 0.1369 0.1369 0.2701 0.2701 1.0043 1.0043 1.0533 1.0533 1.5931 1.5931 2.1764 2.1764 2.2511 2.2511 2.4569 2.4569 2.5626 2.5626 2.8118 2.8118 5.8892 5.8892 6.0887 6.0887 6.2043 6.2043 6.3805 6.3805 7.1830 7.1830 12.0059 12.0059 12.9152 12.9152 k = 0.2432 0.5000-0.0000 ( 6614 PWs) bands (ev): -16.6368 -16.6368 -16.5237 -16.5237 -16.4502 -16.4502 -12.3349 -12.3349 -1.3402 -1.3402 -0.2691 -0.2691 0.1420 0.1420 0.2475 0.2475 0.9966 0.9966 1.0626 1.0626 1.5642 1.5642 2.1577 2.1577 2.2293 2.2293 2.4791 2.4791 2.5835 2.5835 2.8248 2.8248 5.9042 5.9042 6.0898 6.0898 6.2131 6.2131 6.3891 6.3891 7.2175 7.2175 11.9990 11.9990 12.9542 12.9542 k = 0.2568 0.5000-0.0000 ( 6612 PWs) bands (ev): -16.6321 -16.6321 -16.5227 -16.5227 -16.4529 -16.4529 -12.3348 -12.3348 -1.3506 -1.3506 -0.2871 -0.2871 0.1446 0.1446 0.2289 0.2289 0.9883 0.9883 1.0722 1.0722 1.5362 1.5362 2.1387 2.1387 2.2064 2.2064 2.5015 2.5015 2.6050 2.6050 2.8370 2.8370 5.9190 5.9190 6.0909 6.0909 6.2221 6.2221 6.3968 6.3968 7.2524 7.2524 11.9914 11.9914 12.9942 12.9942 k = 0.2703 0.5000-0.0000 ( 6612 PWs) bands (ev): -16.6271 -16.6271 -16.5217 -16.5217 -16.4557 -16.4557 -12.3348 -12.3348 -1.3611 -1.3611 -0.3051 -0.3051 0.1415 0.1415 0.2175 0.2175 0.9795 0.9795 1.0821 1.0821 1.5091 1.5091 2.1195 2.1195 2.1827 2.1827 2.5237 2.5237 2.6267 2.6267 2.8485 2.8485 5.9337 5.9337 6.0920 6.0920 6.2311 6.2311 6.4036 6.4036 7.2874 7.2874 11.9832 11.9832 13.0350 13.0350 k = 0.2838 0.5000-0.0000 ( 6608 PWs) bands (ev): -16.6221 -16.6221 -16.5208 -16.5208 -16.4587 -16.4587 -12.3348 -12.3348 -1.3715 -1.3715 -0.3228 -0.3228 0.1310 0.1310 0.2151 0.2151 0.9706 0.9706 1.0922 1.0922 1.4831 1.4831 2.1003 2.1003 2.1586 2.1586 2.5457 2.5457 2.6485 2.6485 2.8592 2.8592 5.9480 5.9480 6.0931 6.0931 6.2402 6.2402 6.4095 6.4095 7.3222 7.3222 11.9745 11.9745 13.0764 13.0764 k = 0.2973 0.5000-0.0000 ( 6612 PWs) bands (ev): -16.6169 -16.6169 -16.5198 -16.5198 -16.4618 -16.4618 -12.3347 -12.3347 -1.3817 -1.3817 -0.3402 -0.3402 0.1150 0.1150 0.2196 0.2196 0.9616 0.9616 1.1024 1.1024 1.4582 1.4582 2.0812 2.0812 2.1343 2.1343 2.5674 2.5674 2.6698 2.6698 2.8691 2.8691 5.9618 5.9618 6.0943 6.0943 6.2491 6.2491 6.4148 6.4148 7.3564 7.3564 11.9653 11.9653 13.1183 13.1183 k = 0.3108 0.5000-0.0000 ( 6620 PWs) bands (ev): -16.6117 -16.6117 -16.5189 -16.5189 -16.4650 -16.4650 -12.3347 -12.3347 -1.3918 -1.3918 -0.3570 -0.3570 0.0965 0.0965 0.2279 0.2279 0.9527 0.9527 1.1128 1.1128 1.4345 1.4345 2.0623 2.0623 2.1100 2.1100 2.5885 2.5885 2.6906 2.6906 2.8783 2.8783 5.9751 5.9751 6.0955 6.0955 6.2580 6.2580 6.4193 6.4193 7.3897 7.3897 11.9557 11.9557 13.1603 13.1603 k = 0.3243 0.5000-0.0000 ( 6620 PWs) bands (ev): -16.6064 -16.6064 -16.5180 -16.5180 -16.4684 -16.4684 -12.3347 -12.3347 -1.4016 -1.4016 -0.3732 -0.3732 0.0775 0.0775 0.2380 0.2380 0.9440 0.9440 1.1231 1.1231 1.4122 1.4122 2.0437 2.0437 2.0860 2.0860 2.6091 2.6091 2.7103 2.7103 2.8868 2.8868 5.9877 5.9877 6.0969 6.0969 6.2666 6.2666 6.4233 6.4233 7.4218 7.4218 11.9460 11.9460 13.2024 13.2024 k = 0.3378 0.5000-0.0000 ( 6618 PWs) bands (ev): -16.6010 -16.6010 -16.5171 -16.5171 -16.4720 -16.4720 -12.3347 -12.3347 -1.4110 -1.4110 -0.3886 -0.3886 0.0588 0.0588 0.2491 0.2491 0.9356 0.9356 1.1333 1.1333 1.3912 1.3912 2.0256 2.0256 2.0626 2.0626 2.6291 2.6291 2.7289 2.7289 2.8947 2.8947 5.9995 5.9995 6.0983 6.0983 6.2748 6.2748 6.4267 6.4267 7.4524 7.4524 11.9363 11.9363 13.2440 13.2440 k = 0.3514 0.5000-0.0000 ( 6622 PWs) bands (ev): -16.5956 -16.5956 -16.5163 -16.5163 -16.4756 -16.4756 -12.3346 -12.3346 -1.4200 -1.4200 -0.4032 -0.4032 0.0408 0.0408 0.2607 0.2607 0.9276 0.9276 1.1434 1.1434 1.3717 1.3717 2.0082 2.0082 2.0399 2.0399 2.6483 2.6483 2.7459 2.7459 2.9021 2.9021 6.0103 6.0103 6.1000 6.1000 6.2828 6.2828 6.4296 6.4296 7.4814 7.4814 11.9266 11.9266 13.2849 13.2849 k = 0.3649 0.5000-0.0000 ( 6620 PWs) bands (ev): -16.5902 -16.5902 -16.5155 -16.5155 -16.4794 -16.4794 -12.3346 -12.3346 -1.4284 -1.4284 -0.4168 -0.4168 0.0239 0.0239 0.2723 0.2723 0.9201 0.9201 1.1532 1.1532 1.3537 1.3537 1.9915 1.9915 2.0182 2.0182 2.6668 2.6668 2.7611 2.7611 2.9091 2.9091 6.0202 6.0202 6.1018 6.1018 6.2903 6.2903 6.4321 6.4321 7.5085 7.5085 11.9172 11.9172 13.3247 13.3247 k = 0.3784 0.5000-0.0000 ( 6610 PWs) bands (ev): -16.5848 -16.5848 -16.5148 -16.5148 -16.4832 -16.4832 -12.3346 -12.3346 -1.4363 -1.4363 -0.4293 -0.4293 0.0081 0.0081 0.2836 0.2836 0.9132 0.9132 1.1626 1.1626 1.3372 1.3372 1.9757 1.9757 1.9977 1.9977 2.6844 2.6844 2.7744 2.7744 2.9157 2.9157 6.0289 6.0289 6.1039 6.1039 6.2973 6.2973 6.4342 6.4342 7.5335 7.5335 11.9081 11.9081 13.3630 13.3630 k = 0.3919 0.5000-0.0000 ( 6614 PWs) bands (ev): -16.5795 -16.5795 -16.5141 -16.5141 -16.4871 -16.4871 -12.3346 -12.3346 -1.4435 -1.4435 -0.4407 -0.4407 -0.0063 -0.0063 0.2945 0.2945 0.9068 0.9068 1.1715 1.1715 1.3223 1.3223 1.9610 1.9610 1.9786 1.9786 2.7010 2.7010 2.7854 2.7854 2.9220 2.9220 6.0365 6.0365 6.1061 6.1061 6.3037 6.3037 6.4360 6.4360 7.5563 7.5563 11.8996 11.8996 13.3993 13.3993 k = 0.4054 0.5000-0.0000 ( 6610 PWs) bands (ev): -16.5743 -16.5743 -16.5135 -16.5135 -16.4911 -16.4911 -12.3346 -12.3346 -1.4501 -1.4501 -0.4509 -0.4509 -0.0192 -0.0192 0.3047 0.3047 0.9011 0.9011 1.1798 1.1798 1.3091 1.3091 1.9475 1.9475 1.9612 1.9612 2.7166 2.7166 2.7942 2.7942 2.9279 2.9279 6.0428 6.0428 6.1085 6.1085 6.3095 6.3095 6.4374 6.4374 7.5767 7.5767 11.8918 11.8918 13.4330 13.4330 k = 0.4189 0.5000-0.0000 ( 6614 PWs) bands (ev): -16.5692 -16.5692 -16.5130 -16.5130 -16.4950 -16.4950 -12.3345 -12.3345 -1.4558 -1.4558 -0.4599 -0.4599 -0.0306 -0.0306 0.3140 0.3140 0.8961 0.8961 1.1873 1.1873 1.2976 1.2976 1.9354 1.9354 1.9457 1.9457 2.7312 2.7312 2.8008 2.8008 2.9335 2.9335 6.0481 6.0481 6.1110 6.1110 6.3146 6.3146 6.4386 6.4386 7.5946 7.5946 11.8847 11.8847 13.4637 13.4637 k = 0.4324 0.5000-0.0000 ( 6606 PWs) bands (ev): -16.5644 -16.5644 -16.5126 -16.5126 -16.4989 -16.4989 -12.3345 -12.3345 -1.4608 -1.4608 -0.4676 -0.4676 -0.0403 -0.0403 0.3222 0.3222 0.8919 0.8919 1.1940 1.1940 1.2877 1.2877 1.9248 1.9248 1.9322 1.9322 2.7447 2.7447 2.8050 2.8050 2.9385 2.9385 6.0522 6.0522 6.1135 6.1135 6.3191 6.3191 6.4396 6.4396 7.6099 7.6099 11.8785 11.8785 13.4909 13.4909 k = 0.4459 0.5000-0.0000 ( 6610 PWs) bands (ev): -16.5599 -16.5599 -16.5122 -16.5122 -16.5026 -16.5026 -12.3345 -12.3345 -1.4649 -1.4649 -0.4739 -0.4739 -0.0484 -0.0484 0.3292 0.3292 0.8883 0.8883 1.1996 1.1996 1.2797 1.2797 1.9158 1.9158 1.9209 1.9209 2.7569 2.7569 2.8071 2.8071 2.9430 2.9430 6.0554 6.0554 6.1157 6.1157 6.3228 6.3228 6.4404 6.4404 7.6225 7.6225 11.8733 11.8733 13.5140 13.5140 k = 0.4595 0.5000-0.0000 ( 6600 PWs) bands (ev): -16.5559 -16.5559 -16.5119 -16.5119 -16.5060 -16.5060 -12.3345 -12.3345 -1.4681 -1.4681 -0.4788 -0.4788 -0.0547 -0.0547 0.3348 0.3348 0.8855 0.8855 1.2041 1.2041 1.2733 1.2733 1.9086 1.9086 1.9122 1.9122 2.7677 2.7677 2.8073 2.8073 2.9466 2.9466 6.0578 6.0578 6.1177 6.1177 6.3257 6.3257 6.4409 6.4409 7.6324 7.6324 11.8692 11.8692 13.5326 13.5326 k = 0.4730 0.5000-0.0000 ( 6596 PWs) bands (ev): -16.5526 -16.5526 -16.5118 -16.5118 -16.5088 -16.5088 -12.3345 -12.3345 -1.4704 -1.4704 -0.4824 -0.4824 -0.0592 -0.0592 0.3389 0.3389 0.8836 0.8836 1.2075 1.2075 1.2688 1.2688 1.9032 1.9032 1.9059 1.9059 2.7771 2.7771 2.8057 2.8057 2.9494 2.9494 6.0594 6.0594 6.1192 6.1192 6.3277 6.3277 6.4414 6.4414 7.6395 7.6395 11.8662 11.8662 13.5462 13.5462 k = 0.4865 0.5000-0.0000 ( 6616 PWs) bands (ev): -16.5504 -16.5504 -16.5119 -16.5119 -16.5105 -16.5105 -12.3345 -12.3345 -1.4718 -1.4718 -0.4845 -0.4845 -0.0619 -0.0619 0.3414 0.3414 0.8824 0.8824 1.2095 1.2095 1.2661 1.2661 1.8998 1.8998 1.9023 1.9023 2.7843 2.7843 2.8032 2.8032 2.9511 2.9511 6.0603 6.0603 6.1201 6.1201 6.3290 6.3290 6.4416 6.4416 7.6438 7.6438 11.8644 11.8644 13.5545 13.5545 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -16.5496 -16.5496 -16.5121 -16.5121 -16.5109 -16.5109 -12.3345 -12.3345 -1.4723 -1.4723 -0.4853 -0.4853 -0.0628 -0.0628 0.3422 0.3422 0.8820 0.8820 1.2101 1.2101 1.2652 1.2652 1.8986 1.8986 1.9011 1.9011 2.7874 2.7874 2.8016 2.8016 2.9516 2.9516 6.0606 6.0606 6.1204 6.1204 6.3294 6.3294 6.4417 6.4417 7.6452 7.6452 11.8638 11.8638 13.5573 13.5573 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -16.5496 -16.5496 -16.5121 -16.5121 -16.5109 -16.5109 -12.3345 -12.3345 -1.4723 -1.4723 -0.4853 -0.4853 -0.0628 -0.0628 0.3422 0.3422 0.8820 0.8820 1.2101 1.2101 1.2652 1.2652 1.8986 1.8986 1.9011 1.9011 2.7874 2.7874 2.8016 2.8016 2.9516 2.9516 6.0606 6.0606 6.1204 6.1204 6.3294 6.3294 6.4417 6.4417 7.6452 7.6452 11.8638 11.8638 13.5573 13.5573 k = 0.4904 0.4904-0.0000 ( 6604 PWs) bands (ev): -16.5504 -16.5504 -16.5118 -16.5118 -16.5105 -16.5105 -12.3345 -12.3345 -1.4718 -1.4718 -0.4845 -0.4845 -0.0619 -0.0619 0.3413 0.3413 0.8824 0.8824 1.2095 1.2095 1.2661 1.2661 1.8995 1.8995 1.9026 1.9026 2.7843 2.7843 2.8032 2.8032 2.9511 2.9511 6.0603 6.0603 6.1201 6.1201 6.3290 6.3290 6.4416 6.4416 7.6438 7.6438 11.8644 11.8644 13.5544 13.5544 k = 0.4808 0.4808-0.0000 ( 6596 PWs) bands (ev): -16.5527 -16.5527 -16.5114 -16.5114 -16.5091 -16.5091 -12.3345 -12.3345 -1.4704 -1.4704 -0.4824 -0.4824 -0.0592 -0.0592 0.3388 0.3388 0.8836 0.8836 1.2075 1.2075 1.2689 1.2689 1.9011 1.9011 1.9081 1.9081 2.7772 2.7772 2.8055 2.8055 2.9495 2.9495 6.0594 6.0594 6.1191 6.1191 6.3277 6.3277 6.4413 6.4413 7.6395 7.6395 11.8662 11.8662 13.5460 13.5460 k = 0.4712 0.4712-0.0000 ( 6604 PWs) bands (ev): -16.5561 -16.5561 -16.5109 -16.5109 -16.5068 -16.5068 -12.3345 -12.3345 -1.4681 -1.4681 -0.4788 -0.4788 -0.0545 -0.0545 0.3346 0.3346 0.8856 0.8856 1.2043 1.2043 1.2735 1.2735 1.9031 1.9031 1.9178 1.9178 2.7682 2.7682 2.8062 2.8062 2.9471 2.9471 6.0579 6.0579 6.1175 6.1175 6.3256 6.3256 6.4409 6.4409 7.6323 7.6323 11.8690 11.8690 13.5319 13.5319 k = 0.4615 0.4615-0.0000 ( 6612 PWs) bands (ev): -16.5604 -16.5604 -16.5104 -16.5104 -16.5040 -16.5040 -12.3345 -12.3345 -1.4649 -1.4649 -0.4738 -0.4738 -0.0481 -0.0481 0.3288 0.3288 0.8884 0.8884 1.2001 1.2001 1.2799 1.2799 1.9058 1.9058 1.9311 1.9311 2.7580 2.7580 2.8042 2.8042 2.9446 2.9446 6.0557 6.0557 6.1153 6.1153 6.3226 6.3226 6.4404 6.4404 7.6223 7.6223 11.8727 11.8727 13.5123 13.5123 k = 0.4519 0.4519-0.0000 ( 6598 PWs) bands (ev): -16.5654 -16.5654 -16.5097 -16.5097 -16.5008 -16.5008 -12.3345 -12.3345 -1.4608 -1.4608 -0.4675 -0.4675 -0.0398 -0.0398 0.3214 0.3214 0.8920 0.8920 1.1953 1.1953 1.2882 1.2882 1.9092 1.9092 1.9477 1.9477 2.7468 2.7468 2.7991 2.7991 2.9423 2.9423 6.0530 6.0530 6.1124 6.1124 6.3188 6.3188 6.4396 6.4396 7.6095 7.6095 11.8768 11.8768 13.4874 13.4874 k = 0.4423 0.4423-0.0000 ( 6610 PWs) bands (ev): -16.5709 -16.5709 -16.5089 -16.5089 -16.4976 -16.4976 -12.3345 -12.3345 -1.4560 -1.4560 -0.4599 -0.4599 -0.0298 -0.0298 0.3125 0.3125 0.8963 0.8963 1.1901 1.1901 1.2984 1.2984 1.9132 1.9132 1.9672 1.9672 2.7348 2.7348 2.7904 2.7904 2.9407 2.9407 6.0497 6.0497 6.1089 6.1089 6.3141 6.3141 6.4387 6.4387 7.5940 7.5940 11.8810 11.8810 13.4573 13.4573 k = 0.4327 0.4327-0.0000 ( 6610 PWs) bands (ev): -16.5768 -16.5768 -16.5080 -16.5080 -16.4943 -16.4943 -12.3345 -12.3345 -1.4505 -1.4505 -0.4511 -0.4511 -0.0180 -0.0180 0.3022 0.3022 0.9014 0.9014 1.1847 1.1847 1.3104 1.3104 1.9180 1.9180 1.9894 1.9894 2.7220 2.7220 2.7780 2.7780 2.9401 2.9401 6.0457 6.0457 6.1049 6.1049 6.3085 6.3085 6.4376 6.4376 7.5759 7.5759 11.8847 11.8847 13.4224 13.4224 k = 0.4231 0.4231-0.0000 ( 6610 PWs) bands (ev): -16.5830 -16.5830 -16.5070 -16.5070 -16.4911 -16.4911 -12.3344 -12.3344 -1.4444 -1.4444 -0.4411 -0.4411 -0.0044 -0.0044 0.2907 0.2907 0.9073 0.9073 1.1795 1.1795 1.3243 1.3243 1.9235 1.9235 2.0137 2.0137 2.7083 2.7083 2.7624 2.7624 2.9404 2.9404 6.0412 6.0412 6.1002 6.1002 6.3022 6.3022 6.4363 6.4363 7.5553 7.5553 11.8874 11.8874 13.3832 13.3832 k = 0.4135 0.4135-0.0000 ( 6608 PWs) bands (ev): -16.5896 -16.5896 -16.5058 -16.5058 -16.4879 -16.4879 -12.3343 -12.3343 -1.4378 -1.4378 -0.4302 -0.4302 0.0108 0.0108 0.2780 0.2780 0.9138 0.9138 1.1746 1.1746 1.3401 1.3401 1.9297 1.9297 2.0399 2.0399 2.6935 2.6935 2.7440 2.7440 2.9417 2.9417 6.0362 6.0362 6.0949 6.0949 6.2950 6.2950 6.4348 6.4348 7.5323 7.5323 11.8882 11.8882 13.3403 13.3403 k = 0.4038 0.4038-0.0000 ( 6600 PWs) bands (ev): -16.5964 -16.5964 -16.5045 -16.5045 -16.4848 -16.4848 -12.3342 -12.3342 -1.4308 -1.4308 -0.4184 -0.4184 0.0275 0.0275 0.2644 0.2644 0.9209 0.9209 1.1703 1.1703 1.3578 1.3578 1.9366 1.9366 2.0677 2.0677 2.6775 2.6775 2.7237 2.7237 2.9436 2.9436 6.0305 6.0305 6.0891 6.0891 6.2870 6.2870 6.4330 6.4330 7.5069 7.5069 11.8863 11.8863 13.2943 13.2943 k = 0.3942 0.3942-0.0000 ( 6600 PWs) bands (ev): -16.6035 -16.6035 -16.5030 -16.5030 -16.4817 -16.4817 -12.3341 -12.3341 -1.4235 -1.4235 -0.4060 -0.4060 0.0456 0.0456 0.2503 0.2503 0.9288 0.9288 1.1668 1.1668 1.3774 1.3774 1.9441 1.9441 2.0967 2.0967 2.6595 2.6595 2.7027 2.7027 2.9459 2.9459 6.0244 6.0244 6.0826 6.0826 6.2782 6.2782 6.4310 6.4310 7.4794 7.4794 11.8808 11.8808 13.2463 13.2463 k = 0.3846 0.3846-0.0000 ( 6612 PWs) bands (ev): -16.6108 -16.6108 -16.5015 -16.5015 -16.4788 -16.4788 -12.3339 -12.3339 -1.4160 -1.4160 -0.3930 -0.3930 0.0646 0.0646 0.2361 0.2361 0.9372 0.9372 1.1641 1.1641 1.3989 1.3989 1.9522 1.9522 2.1266 2.1266 2.6390 2.6390 2.6823 2.6823 2.9486 2.9486 6.0177 6.0177 6.0757 6.0757 6.2687 6.2687 6.4287 6.4287 7.4498 7.4498 11.8707 11.8707 13.1971 13.1971 k = 0.3750 0.3750-0.0000 ( 6612 PWs) bands (ev): -16.6183 -16.6183 -16.4998 -16.4998 -16.4760 -16.4760 -12.3336 -12.3336 -1.4084 -1.4084 -0.3797 -0.3797 0.0838 0.0838 0.2229 0.2229 0.9462 0.9462 1.1624 1.1624 1.4224 1.4224 1.9610 1.9610 2.1572 2.1572 2.6155 2.6155 2.6633 2.6633 2.9515 2.9515 6.0105 6.0105 6.0682 6.0682 6.2583 6.2583 6.4261 6.4261 7.4183 7.4183 11.8551 11.8551 13.1478 13.1478 k = 0.3654 0.3654-0.0000 ( 6618 PWs) bands (ev): -16.6261 -16.6261 -16.4981 -16.4981 -16.4732 -16.4732 -12.3333 -12.3333 -1.4008 -1.4008 -0.3664 -0.3664 0.1014 0.1014 0.2126 0.2126 0.9557 0.9557 1.1617 1.1617 1.4479 1.4479 1.9703 1.9703 2.1882 2.1882 2.5895 2.5895 2.6458 2.6458 2.9545 2.9545 6.0028 6.0028 6.0603 6.0603 6.2473 6.2473 6.4233 6.4233 7.3850 7.3850 11.8329 11.8329 13.0994 13.0994 k = 0.3558 0.3558-0.0000 ( 6620 PWs) bands (ev): -16.6339 -16.6339 -16.4962 -16.4962 -16.4706 -16.4706 -12.3329 -12.3329 -1.3933 -1.3933 -0.3532 -0.3532 0.1133 0.1133 0.2092 0.2092 0.9658 0.9658 1.1620 1.1620 1.4753 1.4753 1.9802 1.9802 2.2192 2.2192 2.5621 2.5621 2.6295 2.6295 2.9575 2.9575 5.9946 5.9946 6.0518 6.0518 6.2356 6.2356 6.4201 6.4201 7.3500 7.3500 11.8034 11.8034 13.0526 13.0526 k = 0.3462 0.3462-0.0000 ( 6626 PWs) bands (ev): -16.6420 -16.6420 -16.4943 -16.4943 -16.4681 -16.4681 -12.3324 -12.3324 -1.3861 -1.3861 -0.3404 -0.3404 0.1150 0.1150 0.2175 0.2175 0.9763 0.9763 1.1634 1.1634 1.5046 1.5046 1.9907 1.9907 2.2499 2.2499 2.5343 2.5343 2.6139 2.6139 2.9606 2.9606 5.9861 5.9861 6.0429 6.0429 6.2232 6.2232 6.4166 6.4166 7.3135 7.3135 11.7660 11.7660 13.0080 13.0080 k = 0.3365 0.3365-0.0000 ( 6628 PWs) bands (ev): -16.6502 -16.6502 -16.4922 -16.4922 -16.4656 -16.4656 -12.3319 -12.3319 -1.3792 -1.3792 -0.3284 -0.3284 0.1070 0.1070 0.2371 0.2371 0.9873 0.9873 1.1659 1.1659 1.5360 1.5360 2.0016 2.0016 2.2794 2.2794 2.5073 2.5073 2.5990 2.5990 2.9637 2.9637 5.9771 5.9771 6.0336 6.0336 6.2101 6.2101 6.4127 6.4127 7.2757 7.2757 11.7206 11.7206 12.9658 12.9658 k = 0.3269 0.3269-0.0000 ( 6622 PWs) bands (ev): -16.6585 -16.6585 -16.4901 -16.4901 -16.4633 -16.4633 -12.3313 -12.3313 -1.3727 -1.3727 -0.3172 -0.3172 0.0934 0.0934 0.2640 0.2640 0.9987 0.9987 1.1694 1.1694 1.5693 1.5693 2.0130 2.0130 2.3068 2.3068 2.4827 2.4827 2.5845 2.5845 2.9668 2.9668 5.9677 5.9677 6.0238 6.0238 6.1965 6.1965 6.4085 6.4085 7.2367 7.2367 11.6671 11.6671 12.9260 12.9260 k = 0.3173 0.3173-0.0000 ( 6622 PWs) bands (ev): -16.6669 -16.6669 -16.4879 -16.4879 -16.4611 -16.4611 -12.3305 -12.3305 -1.3667 -1.3667 -0.3072 -0.3072 0.0772 0.0772 0.2953 0.2953 1.0104 1.0104 1.1739 1.1739 1.6046 1.6046 2.0249 2.0249 2.3291 2.3291 2.4635 2.4635 2.5704 2.5704 2.9700 2.9700 5.9579 5.9579 6.0137 6.0137 6.1823 6.1823 6.4039 6.4039 7.1966 7.1966 11.6060 11.6060 12.8882 12.8882 k = 0.3077 0.3077-0.0000 ( 6626 PWs) bands (ev): -16.6754 -16.6754 -16.4857 -16.4857 -16.4589 -16.4589 -12.3297 -12.3297 -1.3612 -1.3612 -0.2985 -0.2985 0.0598 0.0598 0.3297 0.3297 1.0226 1.0226 1.1794 1.1794 1.6418 1.6418 2.0371 2.0371 2.3414 2.3414 2.4550 2.4550 2.5567 2.5567 2.9732 2.9732 5.9478 5.9478 6.0032 6.0032 6.1676 6.1676 6.3990 6.3990 7.1556 7.1556 11.5380 11.5380 12.8518 12.8518 k = 0.2981 0.2981-0.0000 ( 6622 PWs) bands (ev): -16.6839 -16.6839 -16.4834 -16.4834 -16.4569 -16.4569 -12.3288 -12.3288 -1.3563 -1.3563 -0.2914 -0.2914 0.0417 0.0417 0.3663 0.3663 1.0350 1.0350 1.1858 1.1858 1.6809 1.6809 2.0497 2.0497 2.3392 2.3392 2.4618 2.4618 2.5436 2.5436 2.9765 2.9765 5.9375 5.9375 5.9923 5.9923 6.1524 6.1524 6.3937 6.3937 7.1138 7.1138 11.4638 11.4638 12.8160 12.8160 k = 0.2885 0.2885-0.0000 ( 6620 PWs) bands (ev): -16.6924 -16.6924 -16.4811 -16.4811 -16.4550 -16.4550 -12.3277 -12.3277 -1.3521 -1.3521 -0.2858 -0.2858 0.0234 0.0234 0.4049 0.4049 1.0477 1.0477 1.1931 1.1931 1.7218 1.7218 2.0627 2.0627 2.3263 2.3263 2.4800 2.4800 2.5314 2.5314 2.9799 2.9799 5.9268 5.9268 5.9812 5.9812 6.1368 6.1368 6.3880 6.3880 7.0715 7.0715 11.3842 11.3842 12.7802 12.7802 k = 0.2788 0.2788-0.0000 ( 6624 PWs) bands (ev): -16.7010 -16.7010 -16.4787 -16.4787 -16.4531 -16.4531 -12.3266 -12.3266 -1.3486 -1.3486 -0.2820 -0.2820 0.0050 0.0050 0.4451 0.4451 1.0606 1.0606 1.2012 1.2012 1.7645 1.7645 2.0759 2.0759 2.3093 2.3093 2.5006 2.5006 2.5227 2.5227 2.9834 2.9834 5.9159 5.9159 5.9697 5.9697 6.1208 6.1208 6.3819 6.3819 7.0287 7.0287 11.3003 11.3003 12.7438 12.7438 k = 0.2692 0.2692-0.0000 ( 6630 PWs) bands (ev): -16.7096 -16.7096 -16.4763 -16.4763 -16.4514 -16.4514 -12.3254 -12.3254 -1.3458 -1.3458 -0.2799 -0.2799 -0.0134 -0.0134 0.4866 0.4866 1.0738 1.0738 1.2101 1.2101 1.8089 1.8089 2.0893 2.0893 2.2915 2.2915 2.5018 2.5018 2.5362 2.5362 2.9871 2.9871 5.9049 5.9049 5.9581 5.9581 6.1045 6.1045 6.3755 6.3755 6.9855 6.9855 11.2129 11.2129 12.7064 12.7064 k = 0.2596 0.2596-0.0000 ( 6628 PWs) bands (ev): -16.7181 -16.7181 -16.4739 -16.4739 -16.4497 -16.4497 -12.3241 -12.3241 -1.3437 -1.3437 -0.2795 -0.2795 -0.0317 -0.0317 0.5291 0.5291 1.0872 1.0872 1.2196 1.2196 1.8548 1.8548 2.1030 2.1030 2.2747 2.2747 2.4918 2.4918 2.5621 2.5621 2.9910 2.9910 5.8937 5.8937 5.9462 5.9462 6.0879 6.0879 6.3688 6.3688 6.9422 6.9422 11.1227 11.1227 12.6675 12.6675 k = 0.2500 0.2500-0.0000 ( 6640 PWs) bands (ev): -16.7266 -16.7266 -16.4714 -16.4714 -16.4481 -16.4481 -12.3226 -12.3226 -1.3424 -1.3424 -0.2807 -0.2807 -0.0500 -0.0500 0.5724 0.5724 1.1008 1.1008 1.2297 1.2297 1.9022 1.9022 2.1168 2.1168 2.2596 2.2596 2.4811 2.4811 2.5891 2.5891 2.9951 2.9951 5.8823 5.8823 5.9341 5.9341 6.0711 6.0711 6.3617 6.3617 6.8989 6.8989 11.0306 11.0306 12.6272 12.6272 k = 0.2404 0.2404-0.0000 ( 6636 PWs) bands (ev): -16.7350 -16.7350 -16.4690 -16.4690 -16.4466 -16.4466 -12.3211 -12.3211 -1.3419 -1.3419 -0.2833 -0.2833 -0.0682 -0.0682 0.6161 0.6161 1.1145 1.1145 1.2404 1.2404 1.9507 1.9507 2.1307 2.1307 2.2468 2.2468 2.4707 2.4707 2.6161 2.6161 2.9994 2.9994 5.8709 5.8709 5.9218 5.9218 6.0541 6.0541 6.3542 6.3542 6.8557 6.8557 10.9371 10.9371 12.5852 12.5852 k = 0.2308 0.2308-0.0000 ( 6637 PWs) bands (ev): -16.7433 -16.7433 -16.4666 -16.4666 -16.4452 -16.4452 -12.3195 -12.3195 -1.3420 -1.3420 -0.2872 -0.2872 -0.0865 -0.0865 0.6601 0.6601 1.1285 1.1285 1.2515 1.2515 2.0001 2.0001 2.1447 2.1447 2.2366 2.2366 2.4608 2.4608 2.6427 2.6427 3.0041 3.0041 5.8595 5.8595 5.9094 5.9094 6.0371 6.0371 6.3465 6.3465 6.8127 6.8127 10.8428 10.8428 12.5418 12.5418 k = 0.2212 0.2212-0.0000 ( 6645 PWs) bands (ev): -16.7514 -16.7514 -16.4641 -16.4641 -16.4438 -16.4438 -12.3178 -12.3178 -1.3429 -1.3429 -0.2923 -0.2923 -0.1048 -0.1048 0.7039 0.7039 1.1427 1.1427 1.2630 1.2630 2.0498 2.0498 2.1588 2.1588 2.2294 2.2294 2.4513 2.4513 2.6688 2.6688 3.0090 3.0090 5.8481 5.8481 5.8970 5.8970 6.0200 6.0200 6.3385 6.3385 6.7702 6.7702 10.7483 10.7483 12.4970 12.4970 k = 0.2115 0.2115-0.0000 ( 6645 PWs) bands (ev): -16.7594 -16.7594 -16.4617 -16.4617 -16.4426 -16.4426 -12.3161 -12.3161 -1.3445 -1.3445 -0.2982 -0.2982 -0.1233 -0.1233 0.7473 0.7473 1.1570 1.1570 1.2748 1.2748 2.0987 2.0987 2.1731 2.1731 2.2259 2.2259 2.4425 2.4425 2.6941 2.6941 3.0143 3.0143 5.8367 5.8367 5.8844 5.8844 6.0029 6.0029 6.3303 6.3303 6.7282 6.7282 10.6541 10.6541 12.4512 12.4512 k = 0.2019 0.2019-0.0000 ( 6643 PWs) bands (ev): -16.7673 -16.7673 -16.4594 -16.4594 -16.4414 -16.4414 -12.3143 -12.3143 -1.3467 -1.3467 -0.3048 -0.3048 -0.1418 -0.1418 0.7900 0.7900 1.1717 1.1717 1.2868 1.2868 2.1435 2.1435 2.1884 2.1884 2.2283 2.2283 2.4342 2.4342 2.7187 2.7187 3.0200 3.0200 5.8254 5.8254 5.8718 5.8718 5.9860 5.9860 6.3218 6.3218 6.6868 6.6868 10.5606 10.5606 12.4046 12.4046 k = 0.1923 0.1923-0.0000 ( 6641 PWs) bands (ev): -16.7749 -16.7749 -16.4571 -16.4571 -16.4403 -16.4403 -12.3124 -12.3124 -1.3495 -1.3495 -0.3119 -0.3119 -0.1605 -0.1605 0.8315 0.8315 1.1866 1.1866 1.2990 1.2990 2.1756 2.1756 2.2052 2.2052 2.2445 2.2445 2.4265 2.4265 2.7427 2.7427 3.0259 3.0259 5.8143 5.8143 5.8592 5.8592 5.9693 5.9693 6.3131 6.3131 6.6463 6.6463 10.4682 10.4682 12.3574 12.3574 k = 0.1827 0.1827-0.0000 ( 6641 PWs) bands (ev): -16.7823 -16.7823 -16.4548 -16.4548 -16.4393 -16.4393 -12.3106 -12.3106 -1.3528 -1.3528 -0.3193 -0.3193 -0.1792 -0.1792 0.8716 0.8716 1.2018 1.2018 1.3112 1.3112 2.1918 2.1918 2.2186 2.2186 2.2815 2.2815 2.4195 2.4195 2.7660 2.7660 3.0322 3.0322 5.8033 5.8033 5.8466 5.8466 5.9528 5.9528 6.3043 6.3043 6.6067 6.6067 10.3773 10.3773 12.3101 12.3101 k = 0.1731 0.1731-0.0000 ( 6639 PWs) bands (ev): -16.7895 -16.7895 -16.4526 -16.4526 -16.4383 -16.4383 -12.3086 -12.3086 -1.3566 -1.3566 -0.3269 -0.3269 -0.1979 -0.1979 0.9100 0.9100 1.2175 1.2175 1.3234 1.3234 2.2015 2.2015 2.2305 2.2305 2.3278 2.3278 2.4134 2.4134 2.7887 2.7887 3.0388 3.0388 5.7926 5.7926 5.8340 5.8340 5.9367 5.9367 6.2954 6.2954 6.5682 6.5682 10.2882 10.2882 12.2629 12.2629 k = 0.1635 0.1635-0.0000 ( 6631 PWs) bands (ev): -16.7964 -16.7964 -16.4505 -16.4505 -16.4374 -16.4374 -12.3067 -12.3067 -1.3609 -1.3609 -0.3346 -0.3346 -0.2165 -0.2165 0.9462 0.9462 1.2336 1.2336 1.3355 1.3355 2.2096 2.2096 2.2424 2.2424 2.3742 2.3742 2.4099 2.4099 2.8110 2.8110 3.0456 3.0456 5.7821 5.7821 5.8215 5.8215 5.9210 5.9210 6.2865 6.2865 6.5308 6.5308 10.2014 10.2014 12.2161 12.2161 k = 0.1538 0.1538-0.0000 ( 6643 PWs) bands (ev): -16.8031 -16.8031 -16.4484 -16.4484 -16.4366 -16.4366 -12.3048 -12.3048 -1.3655 -1.3655 -0.3422 -0.3422 -0.2349 -0.2349 0.9801 0.9801 1.2503 1.2503 1.3474 1.3474 2.2181 2.2181 2.2543 2.2543 2.3960 2.3960 2.4314 2.4314 2.8330 2.8330 3.0527 3.0527 5.7719 5.7719 5.8092 5.8092 5.9059 5.9059 6.2776 6.2776 6.4948 6.4948 10.1171 10.1171 12.1701 12.1701 k = 0.1442 0.1442-0.0000 ( 6647 PWs) bands (ev): -16.8094 -16.8094 -16.4464 -16.4464 -16.4358 -16.4358 -12.3029 -12.3029 -1.3703 -1.3703 -0.3496 -0.3496 -0.2531 -0.2531 1.0113 1.0113 1.2675 1.2675 1.3590 1.3590 2.2273 2.2273 2.2660 2.2660 2.3935 2.3935 2.4761 2.4761 2.8549 2.8549 3.0599 3.0599 5.7621 5.7621 5.7969 5.7969 5.8914 5.8914 6.2687 6.2687 6.4603 6.4603 10.0357 10.0357 12.1251 12.1251 k = 0.1346 0.1346-0.0000 ( 6631 PWs) bands (ev): -16.8155 -16.8155 -16.4445 -16.4445 -16.4351 -16.4351 -12.3010 -12.3010 -1.3753 -1.3753 -0.3568 -0.3568 -0.2707 -0.2707 1.0398 1.0398 1.2852 1.2852 1.3702 1.3702 2.2373 2.2373 2.2774 2.2774 2.3896 2.3896 2.5206 2.5206 2.8770 2.8770 3.0673 3.0673 5.7527 5.7527 5.7849 5.7849 5.8775 5.8775 6.2599 6.2599 6.4273 6.4273 9.9575 9.9575 12.0814 12.0814 k = 0.1250 0.1250-0.0000 ( 6639 PWs) bands (ev): -16.8211 -16.8211 -16.4427 -16.4427 -16.4345 -16.4345 -12.2992 -12.2992 -1.3805 -1.3805 -0.3637 -0.3637 -0.2879 -0.2879 1.0653 1.0653 1.3032 1.3032 1.3811 1.3811 2.2482 2.2482 2.2882 2.2882 2.3859 2.3859 2.5627 2.5627 2.8994 2.8994 3.0746 3.0746 5.7437 5.7437 5.7731 5.7731 5.8645 5.8645 6.2513 6.2513 6.3960 6.3960 9.8828 9.8828 12.0394 12.0394 k = 0.1154 0.1154-0.0000 ( 6639 PWs) bands (ev): -16.8265 -16.8265 -16.4410 -16.4410 -16.4339 -16.4339 -12.2974 -12.2974 -1.3856 -1.3856 -0.3702 -0.3702 -0.3043 -0.3043 1.0880 1.0880 1.3215 1.3215 1.3914 1.3914 2.2596 2.2596 2.2985 2.2985 2.3826 2.3826 2.6015 2.6015 2.9224 2.9224 3.0819 3.0819 5.7352 5.7352 5.7617 5.7617 5.8522 5.8522 6.2430 6.2430 6.3665 6.3665 9.8120 9.8120 11.9993 11.9993 k = 0.1058 0.1058-0.0000 ( 6641 PWs) bands (ev): -16.8315 -16.8315 -16.4395 -16.4395 -16.4334 -16.4334 -12.2958 -12.2958 -1.3907 -1.3907 -0.3763 -0.3763 -0.3199 -0.3199 1.1079 1.1079 1.3396 1.3396 1.4012 1.4012 2.2714 2.2714 2.3082 2.3082 2.3797 2.3797 2.6365 2.6365 2.9461 2.9461 3.0889 3.0889 5.7272 5.7272 5.7507 5.7507 5.8408 5.8408 6.2350 6.2350 6.3390 6.3390 9.7453 9.7453 11.9614 11.9614 k = 0.0962 0.0962-0.0000 ( 6641 PWs) bands (ev): -16.8361 -16.8361 -16.4380 -16.4380 -16.4329 -16.4329 -12.2942 -12.2942 -1.3957 -1.3957 -0.3820 -0.3820 -0.3346 -0.3346 1.1252 1.1252 1.3574 1.3574 1.4104 1.4104 2.2833 2.2833 2.3171 2.3171 2.3774 2.3774 2.6674 2.6674 2.9703 2.9703 3.0957 3.0957 5.7198 5.7198 5.7401 5.7401 5.8303 5.8303 6.2274 6.2274 6.3134 6.3134 9.6832 9.6832 11.9259 11.9259 k = 0.0865 0.0865-0.0000 ( 6643 PWs) bands (ev): -16.8402 -16.8402 -16.4367 -16.4367 -16.4325 -16.4325 -12.2927 -12.2927 -1.4005 -1.4005 -0.3872 -0.3872 -0.3482 -0.3482 1.1402 1.1402 1.3745 1.3745 1.4188 1.4188 2.2950 2.2950 2.3253 2.3253 2.3756 2.3756 2.6941 2.6941 2.9947 2.9947 3.1022 3.1022 5.7129 5.7129 5.7301 5.7301 5.8208 5.8208 6.2202 6.2202 6.2900 6.2900 9.6258 9.6258 11.8930 11.8930 k = 0.0769 0.0769-0.0000 ( 6631 PWs) bands (ev): -16.8440 -16.8440 -16.4354 -16.4354 -16.4321 -16.4321 -12.2913 -12.2913 -1.4050 -1.4050 -0.3919 -0.3919 -0.3606 -0.3606 1.1530 1.1530 1.3905 1.3905 1.4266 1.4266 2.3062 2.3062 2.3325 2.3325 2.3743 2.3743 2.7168 2.7168 3.0189 3.0189 3.1082 3.1082 5.7067 5.7067 5.7209 5.7209 5.8122 5.8122 6.2136 6.2136 6.2687 6.2687 9.5735 9.5735 11.8629 11.8629 k = 0.0673 0.0673-0.0000 ( 6631 PWs) bands (ev): -16.8474 -16.8474 -16.4344 -16.4344 -16.4318 -16.4318 -12.2901 -12.2901 -1.4091 -1.4091 -0.3960 -0.3960 -0.3718 -0.3718 1.1638 1.1638 1.4053 1.4053 1.4335 1.4335 2.3167 2.3167 2.3387 2.3387 2.3738 2.3738 2.7358 2.7358 3.0423 3.0423 3.1137 3.1137 5.7012 5.7012 5.7124 5.7124 5.8046 5.8046 6.2075 6.2075 6.2498 6.2498 9.5266 9.5266 11.8360 11.8360 k = 0.0577 0.0577-0.0000 ( 6637 PWs) bands (ev): -16.8503 -16.8503 -16.4334 -16.4334 -16.4315 -16.4315 -12.2890 -12.2890 -1.4128 -1.4128 -0.3997 -0.3997 -0.3817 -0.3817 1.1729 1.1729 1.4185 1.4185 1.4396 1.4396 2.3261 2.3261 2.3436 2.3436 2.3740 2.3740 2.7513 2.7513 3.0641 3.0641 3.1186 3.1186 5.6963 5.6963 5.7048 5.7048 5.7980 5.7980 6.2021 6.2021 6.2332 6.2332 9.4854 9.4854 11.8122 11.8122 k = 0.0481 0.0481-0.0000 ( 6645 PWs) bands (ev): -16.8529 -16.8529 -16.4326 -16.4326 -16.4313 -16.4313 -12.2880 -12.2880 -1.4161 -1.4161 -0.4028 -0.4028 -0.3902 -0.3902 1.1803 1.1803 1.4300 1.4300 1.4448 1.4448 2.3342 2.3342 2.3474 2.3474 2.3749 2.3749 2.7638 2.7638 3.0838 3.0838 3.1229 3.1229 5.6921 5.6921 5.6981 5.6981 5.7924 5.7924 6.1975 6.1975 6.2190 6.2190 9.4500 9.4500 11.7918 11.7918 k = 0.0385 0.0385-0.0000 ( 6635 PWs) bands (ev): -16.8549 -16.8549 -16.4319 -16.4319 -16.4311 -16.4311 -12.2872 -12.2872 -1.4188 -1.4188 -0.4053 -0.4053 -0.3972 -0.3972 1.1863 1.1863 1.4395 1.4395 1.4492 1.4492 2.3410 2.3410 2.3499 2.3499 2.3766 2.3766 2.7736 2.7736 3.1008 3.1008 3.1264 3.1264 5.6886 5.6886 5.6926 5.6926 5.7879 5.7879 6.1936 6.1936 6.2074 6.2074 9.4208 9.4208 11.7750 11.7750 k = 0.0288 0.0288-0.0000 ( 6635 PWs) bands (ev): -16.8565 -16.8565 -16.4314 -16.4314 -16.4309 -16.4309 -12.2866 -12.2866 -1.4210 -1.4210 -0.4073 -0.4073 -0.4027 -0.4027 1.1908 1.1908 1.4471 1.4471 1.4526 1.4526 2.3463 2.3463 2.3515 2.3515 2.3785 2.3785 2.7809 2.7809 3.1145 3.1145 3.1292 3.1292 5.6859 5.6859 5.6882 5.6882 5.7843 5.7843 6.1905 6.1905 6.1983 6.1983 9.3978 9.3978 11.7617 11.7617 k = 0.0192 0.0192-0.0000 ( 6631 PWs) bands (ev): -16.8577 -16.8577 -16.4310 -16.4310 -16.4308 -16.4308 -12.2862 -12.2862 -1.4226 -1.4226 -0.4087 -0.4087 -0.4067 -0.4067 1.1940 1.1940 1.4526 1.4526 1.4550 1.4550 2.3500 2.3500 2.3524 2.3524 2.3802 2.3802 2.7860 2.7860 3.1246 3.1246 3.1312 3.1312 5.6840 5.6840 5.6850 5.6850 5.7817 5.7817 6.1883 6.1883 6.1917 6.1917 9.3813 9.3813 11.7522 11.7522 k = 0.0096 0.0096-0.0000 ( 6619 PWs) bands (ev): -16.8584 -16.8584 -16.4308 -16.4308 -16.4308 -16.4308 -12.2859 -12.2859 -1.4235 -1.4235 -0.4096 -0.4096 -0.4091 -0.4091 1.1959 1.1959 1.4559 1.4559 1.4565 1.4565 2.3522 2.3522 2.3528 2.3528 2.3814 2.3814 2.7890 2.7890 3.1308 3.1308 3.1325 3.1325 5.6828 5.6828 5.6831 5.6831 5.7802 5.7802 6.1869 6.1869 6.1878 6.1878 9.3714 9.3714 11.7465 11.7472 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -16.8586 -16.8586 -16.4308 -16.4308 -16.4308 -16.4308 -12.2858 -12.2858 -1.4238 -1.4238 -0.4099 -0.4099 -0.4099 -0.4099 1.1966 1.1966 1.4570 1.4570 1.4570 1.4570 2.3529 2.3529 2.3529 2.3529 2.3818 2.3818 2.7900 2.7900 3.1329 3.1329 3.1329 3.1329 5.6825 5.6825 5.6825 5.6825 5.7797 5.7797 6.1865 6.1865 6.1865 6.1865 9.3680 9.3680 11.7446 11.7446 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -16.8586 -16.8586 -16.4308 -16.4308 -16.4308 -16.4308 -12.2858 -12.2858 -1.4238 -1.4238 -0.4099 -0.4099 -0.4099 -0.4099 1.1966 1.1966 1.4570 1.4570 1.4570 1.4570 2.3529 2.3529 2.3529 2.3529 2.3818 2.3818 2.7900 2.7900 3.1329 3.1329 3.1329 3.1329 5.6825 5.6825 5.6825 5.6825 5.7797 5.7797 6.1865 6.1865 6.1865 6.1865 9.3680 9.3680 11.7446 11.7446 k = 0.0079 0.0079 0.0079 ( 6619 PWs) bands (ev): -16.8584 -16.8584 -16.4308 -16.4308 -16.4308 -16.4308 -12.2859 -12.2859 -1.4235 -1.4235 -0.4096 -0.4096 -0.4090 -0.4090 1.1959 1.1959 1.4559 1.4559 1.4564 1.4564 2.3522 2.3522 2.3528 2.3528 2.3814 2.3814 2.7890 2.7890 3.1307 3.1307 3.1325 3.1325 5.6830 5.6830 5.6830 5.6830 5.7802 5.7802 6.1874 6.1874 6.1874 6.1874 9.3714 9.3714 11.7469 11.7469 k = 0.0159 0.0159 0.0159 ( 6628 PWs) bands (ev): -16.8576 -16.8576 -16.4309 -16.4309 -16.4309 -16.4309 -12.2862 -12.2862 -1.4225 -1.4225 -0.4088 -0.4088 -0.4065 -0.4065 1.1940 1.1940 1.4527 1.4527 1.4548 1.4548 2.3498 2.3498 2.3525 2.3525 2.3802 2.3802 2.7859 2.7859 3.1242 3.1242 3.1315 3.1315 5.6844 5.6844 5.6847 5.6847 5.7818 5.7818 6.1900 6.1900 6.1901 6.1901 9.3816 9.3816 11.7540 11.7541 k = 0.0238 0.0238 0.0238 ( 6634 PWs) bands (ev): -16.8565 -16.8565 -16.4312 -16.4312 -16.4312 -16.4312 -12.2866 -12.2866 -1.4209 -1.4209 -0.4076 -0.4076 -0.4023 -0.4023 1.1907 1.1907 1.4473 1.4473 1.4520 1.4520 2.3459 2.3459 2.3515 2.3515 2.3786 2.3786 2.7807 2.7807 3.1135 3.1135 3.1298 3.1298 5.6869 5.6869 5.6875 5.6875 5.7844 5.7844 6.1945 6.1945 6.1947 6.1947 9.3985 9.3985 11.7657 11.7657 k = 0.0317 0.0317 0.0317 ( 6634 PWs) bands (ev): -16.8548 -16.8548 -16.4315 -16.4315 -16.4315 -16.4315 -12.2873 -12.2873 -1.4187 -1.4187 -0.4058 -0.4058 -0.3964 -0.3964 1.1861 1.1861 1.4400 1.4400 1.4481 1.4481 2.3405 2.3405 2.3493 2.3493 2.3773 2.3773 2.7731 2.7731 3.0991 3.0991 3.1274 3.1274 5.6904 5.6904 5.6913 5.6913 5.7880 5.7880 6.2006 6.2006 6.2010 6.2010 9.4219 9.4219 11.7821 11.7827 k = 0.0397 0.0397 0.0397 ( 6643 PWs) bands (ev): -16.8527 -16.8527 -16.4320 -16.4320 -16.4319 -16.4319 -12.2881 -12.2881 -1.4160 -1.4160 -0.4036 -0.4036 -0.3889 -0.3889 1.1801 1.1801 1.4307 1.4307 1.4431 1.4431 2.3338 2.3338 2.3453 2.3453 2.3768 2.3768 2.7628 2.7628 3.0815 3.0815 3.1244 3.1244 5.6948 5.6948 5.6962 5.6962 5.7925 5.7925 6.2086 6.2086 6.2092 6.2092 9.4517 9.4517 11.8031 11.8038 k = 0.0476 0.0476 0.0476 ( 6649 PWs) bands (ev): -16.8502 -16.8502 -16.4325 -16.4325 -16.4325 -16.4325 -12.2890 -12.2890 -1.4127 -1.4127 -0.4010 -0.4010 -0.3797 -0.3797 1.1725 1.1725 1.4195 1.4195 1.4370 1.4370 2.3259 2.3259 2.3394 2.3394 2.3775 2.3775 2.7494 2.7494 3.0612 3.0612 3.1208 3.1208 5.7001 5.7001 5.7021 5.7021 5.7981 5.7981 6.2182 6.2182 6.2191 6.2191 9.4877 9.4877 11.8283 11.8283 k = 0.0556 0.0556 0.0556 ( 6646 PWs) bands (ev): -16.8472 -16.8472 -16.4331 -16.4331 -16.4331 -16.4331 -12.2901 -12.2901 -1.4090 -1.4090 -0.3981 -0.3981 -0.3690 -0.3690 1.1634 1.1634 1.4068 1.4068 1.4297 1.4297 2.3170 2.3170 2.3317 2.3317 2.3794 2.3794 2.7325 2.7325 3.0391 3.0391 3.1167 3.1167 5.7064 5.7064 5.7090 5.7090 5.8045 5.8045 6.2296 6.2296 6.2307 6.2307 9.5297 9.5297 11.8581 11.8581 k = 0.0635 0.0635 0.0635 ( 6646 PWs) bands (ev): -16.8437 -16.8437 -16.4339 -16.4339 -16.4338 -16.4338 -12.2914 -12.2914 -1.4050 -1.4050 -0.3949 -0.3949 -0.3567 -0.3567 1.1526 1.1526 1.3925 1.3925 1.4213 1.4213 2.3071 2.3071 2.3226 2.3226 2.3822 2.3822 2.7114 2.7114 3.0161 3.0161 3.1119 3.1119 5.7135 5.7135 5.7168 5.7168 5.8119 5.8119 6.2426 6.2426 6.2439 6.2439 9.5773 9.5773 11.8923 11.8952 k = 0.0714 0.0714 0.0714 ( 6628 PWs) bands (ev): -16.8398 -16.8398 -16.4347 -16.4347 -16.4346 -16.4346 -12.2928 -12.2928 -1.4007 -1.4007 -0.3914 -0.3914 -0.3430 -0.3430 1.1400 1.1400 1.3770 1.3770 1.4117 1.4117 2.2966 2.2966 2.3122 2.3122 2.3858 2.3858 2.6858 2.6858 2.9930 2.9930 3.1067 3.1067 5.7215 5.7215 5.7254 5.7254 5.8201 5.8201 6.2572 6.2572 6.2589 6.2589 9.6303 9.6303 11.9305 11.9305 k = 0.0794 0.0794 0.0794 ( 6634 PWs) bands (ev): -16.8355 -16.8355 -16.4356 -16.4356 -16.4354 -16.4354 -12.2943 -12.2943 -1.3962 -1.3962 -0.3878 -0.3878 -0.3278 -0.3278 1.1254 1.1254 1.3604 1.3604 1.4009 1.4009 2.2856 2.2856 2.3010 2.3010 2.3901 2.3901 2.6552 2.6552 2.9707 2.9707 3.1010 3.1010 5.7302 5.7302 5.7349 5.7349 5.8290 5.8290 6.2734 6.2734 6.2754 6.2754 9.6883 9.6883 11.9728 11.9728 k = 0.0873 0.0873 0.0873 ( 6634 PWs) bands (ev): -16.8308 -16.8308 -16.4365 -16.4365 -16.4364 -16.4364 -12.2959 -12.2959 -1.3916 -1.3916 -0.3842 -0.3842 -0.3113 -0.3113 1.1087 1.1087 1.3430 1.3430 1.3891 1.3891 2.2744 2.2744 2.2892 2.2892 2.3950 2.3950 2.6195 2.6195 2.9498 2.9498 3.0949 3.0949 5.7397 5.7397 5.7451 5.7451 5.8387 5.8387 6.2911 6.2911 6.2934 6.2934 9.7511 9.7511 12.0191 12.0191 k = 0.0952 0.0952 0.0952 ( 6640 PWs) bands (ev): -16.8257 -16.8257 -16.4376 -16.4376 -16.4374 -16.4374 -12.2975 -12.2975 -1.3870 -1.3870 -0.3807 -0.3807 -0.2936 -0.2936 1.0898 1.0898 1.3251 1.3251 1.3761 1.3761 2.2630 2.2630 2.2769 2.2769 2.4004 2.4004 2.5788 2.5788 2.9305 2.9305 3.0884 3.0884 5.7500 5.7500 5.7560 5.7560 5.8491 5.8491 6.3104 6.3104 6.3129 6.3129 9.8181 9.8181 12.0691 12.0691 k = 0.1032 0.1032 0.1032 ( 6634 PWs) bands (ev): -16.8203 -16.8203 -16.4387 -16.4387 -16.4385 -16.4385 -12.2993 -12.2993 -1.3826 -1.3826 -0.3773 -0.3773 -0.2747 -0.2747 1.0685 1.0685 1.3068 1.3068 1.3621 1.3621 2.2519 2.2519 2.2644 2.2644 2.4064 2.4064 2.5336 2.5336 2.9129 2.9129 3.0816 3.0816 5.7609 5.7609 5.7676 5.7676 5.8602 5.8602 6.3310 6.3310 6.3339 6.3339 9.8891 9.8891 12.1226 12.1226 k = 0.1111 0.1111 0.1111 ( 6634 PWs) bands (ev): -16.8144 -16.8144 -16.4399 -16.4399 -16.4397 -16.4397 -12.3010 -12.3010 -1.3784 -1.3784 -0.3742 -0.3742 -0.2549 -0.2549 1.0447 1.0447 1.2885 1.2885 1.3470 1.3470 2.2411 2.2411 2.2518 2.2518 2.4127 2.4127 2.4847 2.4847 2.8969 2.8969 3.0746 3.0746 5.7724 5.7724 5.7797 5.7797 5.8718 5.8718 6.3530 6.3530 6.3562 6.3562 9.9636 9.9636 12.1796 12.1796 k = 0.1190 0.1190 0.1190 ( 6640 PWs) bands (ev): -16.8082 -16.8082 -16.4412 -16.4412 -16.4410 -16.4410 -12.3029 -12.3029 -1.3747 -1.3747 -0.3715 -0.3715 -0.2342 -0.2342 1.0184 1.0184 1.2702 1.2702 1.3310 1.3310 2.2309 2.2309 2.2392 2.2392 2.4191 2.4191 2.4332 2.4332 2.8824 2.8824 3.0673 3.0673 5.7845 5.7845 5.7923 5.7923 5.8840 5.8840 6.3764 6.3764 6.3798 6.3798 10.0413 10.0413 12.2399 12.2399 k = 0.1270 0.1270 0.1270 ( 6637 PWs) bands (ev): -16.8017 -16.8017 -16.4426 -16.4426 -16.4423 -16.4423 -12.3047 -12.3047 -1.3714 -1.3714 -0.3693 -0.3693 -0.2129 -0.2129 0.9896 0.9896 1.2522 1.2522 1.3142 1.3142 2.2215 2.2215 2.2268 2.2268 2.3784 2.3784 2.4271 2.4271 2.8690 2.8690 3.0598 3.0598 5.7971 5.7971 5.8054 5.8054 5.8967 5.8967 6.4010 6.4010 6.4046 6.4046 10.1218 10.1218 12.3031 12.3031 k = 0.1349 0.1349 0.1349 ( 6640 PWs) bands (ev): -16.7949 -16.7949 -16.4440 -16.4440 -16.4437 -16.4437 -12.3065 -12.3065 -1.3687 -1.3687 -0.3678 -0.3678 -0.1911 -0.1911 0.9583 0.9583 1.2345 1.2345 1.2966 1.2966 2.2130 2.2130 2.2140 2.2140 2.3237 2.3237 2.4347 2.4347 2.8566 2.8566 3.0521 3.0521 5.8103 5.8103 5.8189 5.8189 5.9098 5.9098 6.4268 6.4268 6.4305 6.4305 10.2047 10.2047 12.3691 12.3691 k = 0.1429 0.1429 0.1429 ( 6634 PWs) bands (ev): -16.7878 -16.7878 -16.4455 -16.4455 -16.4451 -16.4451 -12.3082 -12.3082 -1.3668 -1.3668 -0.3671 -0.3671 -0.1691 -0.1691 0.9247 0.9247 1.2171 1.2171 1.2785 1.2785 2.1995 2.1995 2.2056 2.2056 2.2705 2.2705 2.4427 2.4427 2.8451 2.8451 3.0444 3.0444 5.8238 5.8238 5.8328 5.8328 5.9234 5.9234 6.4537 6.4537 6.4576 6.4576 10.2896 10.2896 12.4376 12.4377 k = 0.1508 0.1508 0.1508 ( 6640 PWs) bands (ev): -16.7804 -16.7804 -16.4470 -16.4470 -16.4466 -16.4466 -12.3100 -12.3100 -1.3658 -1.3658 -0.3673 -0.3673 -0.1471 -0.1471 0.8887 0.8887 1.2000 1.2000 1.2599 1.2599 2.1765 2.1765 2.1994 2.1994 2.2267 2.2267 2.4511 2.4511 2.8342 2.8342 3.0366 3.0366 5.8377 5.8377 5.8470 5.8470 5.9372 5.9372 6.4817 6.4817 6.4857 6.4857 10.3760 10.3760 12.5085 12.5085 k = 0.1587 0.1587 0.1587 ( 6640 PWs) bands (ev): -16.7727 -16.7727 -16.4486 -16.4486 -16.4481 -16.4481 -12.3116 -12.3116 -1.3657 -1.3657 -0.3686 -0.3686 -0.1255 -0.1255 0.8506 0.8506 1.1834 1.1834 1.2409 1.2409 2.1347 2.1347 2.1946 2.1946 2.2034 2.2034 2.4598 2.4598 2.8239 2.8239 3.0288 3.0288 5.8520 5.8520 5.8615 5.8615 5.9514 5.9514 6.5106 6.5106 6.5147 6.5147 10.4636 10.4636 12.5813 12.5814 k = 0.1667 0.1667 0.1667 ( 6652 PWs) bands (ev): -16.7649 -16.7649 -16.4502 -16.4502 -16.4497 -16.4497 -12.3132 -12.3132 -1.3666 -1.3666 -0.3711 -0.3711 -0.1047 -0.1047 0.8105 0.8105 1.1671 1.1671 1.2219 1.2219 2.0838 2.0838 2.1911 2.1911 2.1916 2.1916 2.4688 2.4688 2.8142 2.8142 3.0210 3.0210 5.8666 5.8666 5.8761 5.8761 5.9659 5.9659 6.5404 6.5404 6.5446 6.5446 10.5519 10.5519 12.6558 12.6558 k = 0.1746 0.1746 0.1746 ( 6640 PWs) bands (ev): -16.7568 -16.7568 -16.4518 -16.4518 -16.4514 -16.4514 -12.3146 -12.3146 -1.3687 -1.3687 -0.3749 -0.3749 -0.0849 -0.0849 0.7685 0.7685 1.1512 1.1512 1.2028 1.2028 2.0323 2.0323 2.1840 2.1840 2.1892 2.1892 2.4782 2.4782 2.8049 2.8049 3.0133 3.0133 5.8814 5.8814 5.8910 5.8910 5.9805 5.9805 6.5711 6.5711 6.5753 6.5753 10.6405 10.6405 12.7315 12.7315 k = 0.1825 0.1825 0.1825 ( 6628 PWs) bands (ev): -16.7485 -16.7485 -16.4535 -16.4535 -16.4530 -16.4530 -12.3160 -12.3160 -1.3720 -1.3720 -0.3801 -0.3801 -0.0666 -0.0666 0.7246 0.7246 1.1357 1.1357 1.1840 1.1840 1.9827 1.9827 2.1786 2.1786 2.1889 2.1889 2.4878 2.4878 2.7961 2.7961 3.0057 3.0057 5.8965 5.8965 5.9060 5.9060 5.9954 5.9954 6.6026 6.6026 6.6067 6.6067 10.7290 10.7290 12.8079 12.8080 k = 0.1905 0.1905 0.1905 ( 6622 PWs) bands (ev): -16.7401 -16.7401 -16.4553 -16.4553 -16.4547 -16.4547 -12.3171 -12.3171 -1.3767 -1.3767 -0.3868 -0.3868 -0.0502 -0.0502 0.6791 0.6791 1.1206 1.1206 1.1654 1.1654 1.9363 1.9363 2.1751 2.1751 2.1902 2.1902 2.4976 2.4976 2.7878 2.7878 2.9982 2.9982 5.9116 5.9116 5.9212 5.9212 6.0103 6.0103 6.6348 6.6348 6.6388 6.6388 10.8170 10.8170 12.8845 12.8845 k = 0.1984 0.1984 0.1984 ( 6607 PWs) bands (ev): -16.7315 -16.7315 -16.4570 -16.4570 -16.4564 -16.4564 -12.3182 -12.3182 -1.3826 -1.3826 -0.3950 -0.3950 -0.0363 -0.0363 0.6320 0.6320 1.1060 1.1060 1.1474 1.1474 1.8939 1.8939 2.1734 2.1734 2.1932 2.1932 2.5076 2.5076 2.7798 2.7798 2.9908 2.9908 5.9269 5.9269 5.9364 5.9364 6.0254 6.0254 6.6675 6.6675 6.6716 6.6716 10.9040 10.9040 12.9605 12.9605 k = 0.2063 0.2063 0.2063 ( 6613 PWs) bands (ev): -16.7228 -16.7228 -16.4588 -16.4588 -16.4582 -16.4582 -12.3190 -12.3190 -1.3900 -1.3900 -0.4049 -0.4049 -0.0252 -0.0252 0.5834 0.5834 1.0919 1.0919 1.1299 1.1299 1.8564 1.8564 2.1733 2.1733 2.1978 2.1978 2.5179 2.5179 2.7723 2.7723 2.9837 2.9837 5.9423 5.9423 5.9516 5.9516 6.0405 6.0405 6.7009 6.7009 6.7048 6.7048 10.9896 10.9896 13.0347 13.0347 k = 0.2143 0.2143 0.2143 ( 6622 PWs) bands (ev): -16.7140 -16.7140 -16.4606 -16.4606 -16.4599 -16.4599 -12.3197 -12.3197 -1.3987 -1.3987 -0.4165 -0.4165 -0.0174 -0.0174 0.5336 0.5336 1.0783 1.0783 1.1131 1.1131 1.8242 1.8242 2.1750 2.1750 2.2041 2.2041 2.5283 2.5283 2.7652 2.7652 2.9767 2.9767 5.9577 5.9577 5.9668 5.9668 6.0557 6.0557 6.7347 6.7347 6.7385 6.7385 11.0735 11.0735 13.1058 13.1058 k = 0.2222 0.2222 0.2222 ( 6616 PWs) bands (ev): -16.7052 -16.7052 -16.4625 -16.4625 -16.4617 -16.4617 -12.3202 -12.3202 -1.4088 -1.4088 -0.4296 -0.4296 -0.0133 -0.0133 0.4825 0.4825 1.0653 1.0653 1.0971 1.0971 1.7979 1.7979 2.1785 2.1785 2.2121 2.2121 2.5389 2.5389 2.7586 2.7586 2.9699 2.9699 5.9731 5.9731 5.9820 5.9820 6.0708 6.0708 6.7689 6.7689 6.7726 6.7726 11.1552 11.1552 13.1720 13.1725 k = 0.2302 0.2302 0.2302 ( 6616 PWs) bands (ev): -16.6963 -16.6963 -16.4643 -16.4643 -16.4635 -16.4635 -12.3205 -12.3205 -1.4203 -1.4203 -0.4444 -0.4444 -0.0133 -0.0133 0.4307 0.4307 1.0529 1.0529 1.0819 1.0819 1.7778 1.7778 2.1836 2.1836 2.2218 2.2218 2.5495 2.5495 2.7524 2.7524 2.9634 2.9634 5.9885 5.9885 5.9971 5.9971 6.0859 6.0859 6.8035 6.8035 6.8070 6.8070 11.2344 11.2344 13.2272 13.2302 k = 0.2381 0.2381 0.2381 ( 6613 PWs) bands (ev): -16.6873 -16.6873 -16.4661 -16.4661 -16.4653 -16.4653 -12.3206 -12.3206 -1.4332 -1.4332 -0.4608 -0.4608 -0.0178 -0.0178 0.3782 0.3782 1.0412 1.0412 1.0676 1.0676 1.7640 1.7640 2.1906 2.1906 2.2332 2.2332 2.5603 2.5603 2.7467 2.7467 2.9571 2.9571 6.0038 6.0038 6.0121 6.0121 6.1008 6.1008 6.8383 6.8383 6.8416 6.8416 11.3107 11.3107 13.2702 13.2702 k = 0.2460 0.2460 0.2460 ( 6613 PWs) bands (ev): -16.6784 -16.6784 -16.4679 -16.4679 -16.4671 -16.4671 -12.3205 -12.3205 -1.4474 -1.4474 -0.4786 -0.4786 -0.0271 -0.0271 0.3257 0.3257 1.0303 1.0303 1.0541 1.0541 1.7567 1.7567 2.1993 2.1993 2.2462 2.2462 2.5711 2.5711 2.7414 2.7414 2.9511 2.9511 6.0189 6.0189 6.0270 6.0270 6.1157 6.1157 6.8733 6.8733 6.8765 6.8765 11.3837 11.3837 13.2988 13.2988 k = 0.2540 0.2540 0.2540 ( 6619 PWs) bands (ev): -16.6695 -16.6695 -16.4698 -16.4698 -16.4689 -16.4689 -12.3201 -12.3201 -1.4628 -1.4628 -0.4978 -0.4978 -0.0414 -0.0414 0.2735 0.2735 1.0200 1.0200 1.0415 1.0415 1.7556 1.7556 2.2097 2.2097 2.2607 2.2607 2.5820 2.5820 2.7366 2.7366 2.9454 2.9454 6.0339 6.0339 6.0417 6.0417 6.1304 6.1304 6.9085 6.9085 6.9114 6.9114 11.4531 11.4531 13.3109 13.3109 k = 0.2619 0.2619 0.2619 ( 6619 PWs) bands (ev): -16.6606 -16.6606 -16.4716 -16.4716 -16.4707 -16.4707 -12.3196 -12.3196 -1.4794 -1.4794 -0.5183 -0.5183 -0.0609 -0.0609 0.2223 0.2223 1.0105 1.0105 1.0297 1.0297 1.7606 1.7606 2.2219 2.2219 2.2767 2.2767 2.5929 2.5929 2.7323 2.7323 2.9399 2.9399 6.0488 6.0488 6.0563 6.0563 6.1450 6.1450 6.9437 6.9437 6.9465 6.9465 11.5188 11.5188 13.3059 13.3059 k = 0.2698 0.2698 0.2698 ( 6619 PWs) bands (ev): -16.6518 -16.6518 -16.4734 -16.4734 -16.4724 -16.4724 -12.3188 -12.3188 -1.4972 -1.4972 -0.5399 -0.5399 -0.0859 -0.0859 0.1728 0.1728 1.0016 1.0016 1.0187 1.0187 1.7711 1.7711 2.2357 2.2357 2.2942 2.2942 2.6037 2.6037 2.7285 2.7285 2.9348 2.9348 6.0634 6.0634 6.0706 6.0706 6.1593 6.1593 6.9789 6.9789 6.9815 6.9815 11.5804 11.5804 13.2848 13.2848 k = 0.2778 0.2778 0.2778 ( 6614 PWs) bands (ev): -16.6431 -16.6431 -16.4752 -16.4752 -16.4742 -16.4742 -12.3178 -12.3178 -1.5159 -1.5159 -0.5625 -0.5625 -0.1164 -0.1164 0.1257 0.1257 0.9934 0.9934 1.0085 1.0085 1.7867 1.7867 2.2513 2.2513 2.3130 2.3130 2.6145 2.6145 2.7252 2.7252 2.9299 2.9299 6.0778 6.0778 6.0847 6.0847 6.1734 6.1734 7.0140 7.0140 7.0164 7.0164 11.6377 11.6377 13.2499 13.2499 k = 0.2857 0.2857 0.2857 ( 6620 PWs) bands (ev): -16.6346 -16.6346 -16.4769 -16.4769 -16.4759 -16.4759 -12.3166 -12.3166 -1.5355 -1.5355 -0.5859 -0.5859 -0.1521 -0.1521 0.0814 0.0814 0.9857 0.9857 0.9990 0.9990 1.8069 1.8069 2.2685 2.2685 2.3331 2.3331 2.6253 2.6253 2.7225 2.7225 2.9253 2.9253 6.0919 6.0919 6.0985 6.0985 6.1872 6.1872 7.0489 7.0489 7.0511 7.0511 11.6907 11.6907 13.2039 13.2039 k = 0.2937 0.2937 0.2937 ( 6608 PWs) bands (ev): -16.6261 -16.6261 -16.4787 -16.4787 -16.4776 -16.4776 -12.3152 -12.3152 -1.5560 -1.5560 -0.6100 -0.6100 -0.1928 -0.1928 0.0401 0.0401 0.9786 0.9786 0.9901 0.9901 1.8310 1.8310 2.2873 2.2873 2.3544 2.3544 2.6359 2.6359 2.7204 2.7204 2.9211 2.9211 6.1058 6.1058 6.1120 6.1120 6.2008 6.2008 7.0836 7.0836 7.0856 7.0856 11.7391 11.7391 13.1495 13.1495 k = 0.3016 0.3016 0.3016 ( 6614 PWs) bands (ev): -16.6178 -16.6178 -16.4804 -16.4804 -16.4793 -16.4793 -12.3136 -12.3136 -1.5771 -1.5771 -0.6346 -0.6346 -0.2374 -0.2374 0.0016 0.0016 0.9718 0.9718 0.9818 0.9818 1.8584 1.8584 2.3077 2.3077 2.3766 2.3766 2.6464 2.6464 2.7188 2.7188 2.9171 2.9171 6.1193 6.1193 6.1252 6.1252 6.2141 6.2141 7.1180 7.1180 7.1198 7.1198 11.7828 11.7828 13.0888 13.0888 k = 0.3095 0.3095 0.3095 ( 6608 PWs) bands (ev): -16.6097 -16.6097 -16.4820 -16.4820 -16.4809 -16.4809 -12.3118 -12.3118 -1.5988 -1.5988 -0.6595 -0.6595 -0.2850 -0.2850 -0.0345 -0.0345 0.9655 0.9655 0.9740 0.9740 1.8885 1.8885 2.3296 2.3296 2.3998 2.3998 2.6567 2.6567 2.7178 2.7178 2.9134 2.9134 6.1325 6.1325 6.1381 6.1381 6.2270 6.2270 7.1520 7.1520 7.1537 7.1537 11.8219 11.8219 13.0236 13.0236 k = 0.3175 0.3175 0.3175 ( 6614 PWs) bands (ev): -16.6017 -16.6017 -16.4836 -16.4836 -16.4825 -16.4825 -12.3099 -12.3099 -1.6210 -1.6210 -0.6847 -0.6847 -0.3345 -0.3345 -0.0686 -0.0686 0.9595 0.9595 0.9668 0.9668 1.9206 1.9206 2.3530 2.3530 2.4237 2.4237 2.6668 2.6668 2.7174 2.7174 2.9100 2.9100 6.1453 6.1453 6.1506 6.1506 6.2395 6.2395 7.1855 7.1855 7.1871 7.1871 11.8564 11.8564 12.9553 12.9553 k = 0.3254 0.3254 0.3254 ( 6617 PWs) bands (ev): -16.5940 -16.5940 -16.4852 -16.4852 -16.4840 -16.4840 -12.3078 -12.3078 -1.6435 -1.6435 -0.7098 -0.7098 -0.3850 -0.3850 -0.1011 -0.1011 0.9537 0.9537 0.9599 0.9599 1.9541 1.9541 2.3777 2.3777 2.4482 2.4482 2.6767 2.6767 2.7177 2.7177 2.9070 2.9070 6.1577 6.1577 6.1628 6.1628 6.2517 6.2517 7.2186 7.2186 7.2199 7.2199 11.8862 11.8862 12.8850 12.8850 k = 0.3333 0.3333 0.3333 ( 6641 PWs) bands (ev): -16.5865 -16.5865 -16.4868 -16.4868 -16.4856 -16.4856 -12.3056 -12.3056 -1.6661 -1.6661 -0.7349 -0.7349 -0.4358 -0.4358 -0.1323 -0.1323 0.9483 0.9483 0.9535 0.9535 1.9884 1.9884 2.4038 2.4038 2.4732 2.4732 2.6863 2.6863 2.7187 2.7187 2.9042 2.9042 6.1698 6.1698 6.1745 6.1745 6.2635 6.2635 7.2510 7.2510 7.2522 7.2522 11.9113 11.9113 12.8135 12.8135 k = 0.3413 0.3413 0.3413 ( 6617 PWs) bands (ev): -16.5792 -16.5792 -16.4883 -16.4883 -16.4870 -16.4870 -12.3033 -12.3033 -1.6889 -1.6889 -0.7596 -0.7596 -0.4862 -0.4862 -0.1622 -0.1622 0.9430 0.9430 0.9474 0.9474 2.0229 2.0229 2.4311 2.4311 2.4985 2.4985 2.6956 2.6956 2.7205 2.7205 2.9017 2.9017 6.1814 6.1814 6.1858 6.1858 6.2749 6.2749 7.2827 7.2827 7.2838 7.2838 11.9320 11.9320 12.7417 12.7417 k = 0.3492 0.3492 0.3492 ( 6617 PWs) bands (ev): -16.5722 -16.5722 -16.4897 -16.4897 -16.4884 -16.4884 -12.3009 -12.3009 -1.7115 -1.7115 -0.7840 -0.7840 -0.5358 -0.5358 -0.1910 -0.1910 0.9380 0.9380 0.9417 0.9417 2.0572 2.0572 2.4594 2.4594 2.5239 2.5239 2.7043 2.7043 2.7231 2.7231 2.8995 2.8995 6.1926 6.1926 6.1967 6.1967 6.2859 6.2859 7.3137 7.3137 7.3146 7.3146 11.9483 11.9483 12.6701 12.6701 k = 0.3571 0.3571 0.3571 ( 6617 PWs) bands (ev): -16.5655 -16.5655 -16.4911 -16.4911 -16.4898 -16.4898 -12.2984 -12.2984 -1.7340 -1.7340 -0.8078 -0.8078 -0.5842 -0.5842 -0.2187 -0.2187 0.9333 0.9333 0.9363 0.9363 2.0907 2.0907 2.4887 2.4887 2.5492 2.5492 2.7126 2.7126 2.7268 2.7268 2.8976 2.8976 6.2033 6.2033 6.2072 6.2072 6.2964 6.2964 7.3438 7.3438 7.3446 7.3446 11.9604 11.9604 12.5993 12.6069 k = 0.3651 0.3651 0.3651 ( 6629 PWs) bands (ev): -16.5591 -16.5591 -16.4924 -16.4924 -16.4911 -16.4911 -12.2958 -12.2958 -1.7562 -1.7562 -0.8310 -0.8310 -0.6309 -0.6309 -0.2453 -0.2453 0.9287 0.9287 0.9312 0.9312 2.1230 2.1230 2.5188 2.5188 2.5743 2.5743 2.7201 2.7201 2.7315 2.7315 2.8960 2.8960 6.2135 6.2135 6.2171 6.2171 6.3065 6.3065 7.3729 7.3729 7.3737 7.3737 11.9685 11.9685 12.5297 12.5297 k = 0.3730 0.3730 0.3730 ( 6620 PWs) bands (ev): -16.5529 -16.5529 -16.4937 -16.4937 -16.4923 -16.4923 -12.2933 -12.2933 -1.7779 -1.7779 -0.8534 -0.8534 -0.6758 -0.6758 -0.2707 -0.2707 0.9243 0.9243 0.9264 0.9264 2.1538 2.1538 2.5493 2.5493 2.5990 2.5990 2.7270 2.7270 2.7374 2.7374 2.8947 2.8947 6.2233 6.2233 6.2266 6.2266 6.3160 6.3160 7.4011 7.4011 7.4017 7.4017 11.9728 11.9728 12.4619 12.4619 k = 0.3810 0.3810 0.3810 ( 6638 PWs) bands (ev): -16.5471 -16.5471 -16.4949 -16.4949 -16.4935 -16.4935 -12.2907 -12.2907 -1.7991 -1.7991 -0.8750 -0.8750 -0.7187 -0.7187 -0.2950 -0.2950 0.9202 0.9202 0.9219 0.9219 2.1827 2.1827 2.5799 2.5799 2.6230 2.6230 2.7337 2.7337 2.7439 2.7439 2.8937 2.8937 6.2326 6.2326 6.2355 6.2355 6.3251 6.3251 7.4282 7.4282 7.4287 7.4287 11.9738 11.9738 12.3961 12.3962 k = 0.3889 0.3889 0.3889 ( 6629 PWs) bands (ev): -16.5416 -16.5416 -16.4960 -16.4960 -16.4946 -16.4946 -12.2881 -12.2881 -1.8196 -1.8196 -0.8956 -0.8956 -0.7594 -0.7594 -0.3179 -0.3179 0.9162 0.9162 0.9176 0.9176 2.2097 2.2097 2.6102 2.6102 2.6463 2.6463 2.7408 2.7408 2.7507 2.7507 2.8931 2.8931 6.2413 6.2413 6.2440 6.2440 6.3337 6.3337 7.4540 7.4540 7.4545 7.4545 11.9716 11.9716 12.3328 12.3329 k = 0.3968 0.3968 0.3968 ( 6629 PWs) bands (ev): -16.5365 -16.5365 -16.4971 -16.4971 -16.4957 -16.4957 -12.2856 -12.2856 -1.8392 -1.8392 -0.9151 -0.9151 -0.7977 -0.7977 -0.3396 -0.3396 0.9125 0.9125 0.9136 0.9136 2.2345 2.2345 2.6395 2.6395 2.6685 2.6685 2.7487 2.7487 2.7575 2.7575 2.8928 2.8928 6.2495 6.2495 6.2519 6.2519 6.3417 6.3417 7.4786 7.4786 7.4790 7.4790 11.9667 11.9667 12.2723 12.2723 k = 0.4048 0.4048 0.4048 ( 6635 PWs) bands (ev): -16.5317 -16.5317 -16.4980 -16.4980 -16.4966 -16.4966 -12.2832 -12.2832 -1.8580 -1.8580 -0.9335 -0.9335 -0.8335 -0.8335 -0.3598 -0.3598 0.9090 0.9090 0.9099 0.9099 2.2571 2.2571 2.6671 2.6671 2.6895 2.6895 2.7580 2.7580 2.7640 2.7640 2.8928 2.8928 6.2572 6.2572 6.2593 6.2593 6.3492 6.3492 7.5019 7.5019 7.5022 7.5022 11.9595 11.9595 12.2149 12.2150 k = 0.4127 0.4127 0.4127 ( 6653 PWs) bands (ev): -16.5272 -16.5272 -16.4990 -16.4990 -16.4975 -16.4975 -12.2808 -12.2808 -1.8757 -1.8757 -0.9506 -0.9506 -0.8667 -0.8667 -0.3787 -0.3787 0.9057 0.9057 0.9064 0.9064 2.2775 2.2775 2.6919 2.6919 2.7092 2.7092 2.7694 2.7694 2.7702 2.7702 2.8933 2.8933 6.2643 6.2643 6.2661 6.2661 6.3562 6.3562 7.5237 7.5237 7.5239 7.5239 11.9505 11.9505 12.1611 12.1656 k = 0.4206 0.4206 0.4206 ( 6647 PWs) bands (ev): -16.5231 -16.5231 -16.4998 -16.4998 -16.4984 -16.4984 -12.2786 -12.2786 -1.8923 -1.8923 -0.9665 -0.9665 -0.8973 -0.8973 -0.3960 -0.3960 0.9027 0.9027 0.9033 0.9033 2.2957 2.2957 2.7129 2.7129 2.7272 2.7272 2.7761 2.7761 2.7835 2.7835 2.8942 2.8942 6.2709 6.2709 6.2724 6.2724 6.3626 6.3626 7.5439 7.5439 7.5441 7.5441 11.9402 11.9402 12.1107 12.1107 k = 0.4286 0.4286 0.4286 ( 6659 PWs) bands (ev): -16.5194 -16.5194 -16.5006 -16.5006 -16.4991 -16.4991 -12.2765 -12.2765 -1.9076 -1.9076 -0.9811 -0.9811 -0.9251 -0.9251 -0.4119 -0.4119 0.9000 0.9000 0.9004 0.9004 2.3117 2.3117 2.7293 2.7293 2.7436 2.7436 2.7815 2.7815 2.8003 2.8003 2.8955 2.8955 6.2768 6.2768 6.2781 6.2781 6.3684 6.3684 7.5626 7.5626 7.5627 7.5627 11.9289 11.9289 12.0643 12.0643 k = 0.4365 0.4365 0.4365 ( 6656 PWs) bands (ev): -16.5160 -16.5160 -16.5012 -16.5012 -16.4998 -16.4998 -12.2746 -12.2746 -1.9216 -1.9216 -0.9942 -0.9942 -0.9500 -0.9500 -0.4261 -0.4261 0.8975 0.8975 0.8978 0.8978 2.3257 2.3257 2.7419 2.7419 2.7581 2.7581 2.7866 2.7866 2.8190 2.8190 2.8972 2.8972 6.2822 6.2822 6.2832 6.2832 6.3737 6.3737 7.5795 7.5795 7.5796 7.5796 11.9173 11.9173 12.0222 12.0222 k = 0.4444 0.4444 0.4444 ( 6656 PWs) bands (ev): -16.5131 -16.5131 -16.5018 -16.5018 -16.5004 -16.5004 -12.2729 -12.2729 -1.9342 -1.9342 -1.0059 -1.0059 -0.9722 -0.9722 -0.4388 -0.4388 0.8952 0.8952 0.8955 0.8955 2.3377 2.3377 2.7516 2.7516 2.7706 2.7706 2.7912 2.7912 2.8380 2.8380 2.8993 2.8993 6.2870 6.2870 6.2878 6.2878 6.3783 6.3783 7.5947 7.5947 7.5948 7.5948 11.9058 11.9058 11.9844 11.9886 k = 0.4524 0.4524 0.4524 ( 6662 PWs) bands (ev): -16.5105 -16.5105 -16.5023 -16.5023 -16.5010 -16.5010 -12.2713 -12.2713 -1.9453 -1.9453 -1.0162 -1.0162 -0.9914 -0.9914 -0.4499 -0.4499 0.8933 0.8933 0.8934 0.8934 2.3479 2.3479 2.7592 2.7592 2.7811 2.7811 2.7953 2.7953 2.8561 2.8561 2.9016 2.9016 6.2911 6.2911 6.2917 6.2917 6.3824 6.3824 7.6080 7.6080 7.6080 7.6080 11.8947 11.8947 11.9513 11.9513 k = 0.4603 0.4603 0.4603 ( 6668 PWs) bands (ev): -16.5084 -16.5084 -16.5027 -16.5027 -16.5014 -16.5014 -12.2700 -12.2700 -1.9548 -1.9548 -1.0249 -1.0249 -1.0077 -1.0077 -0.4593 -0.4593 0.8916 0.8916 0.8917 0.8917 2.3563 2.3563 2.7653 2.7653 2.7897 2.7897 2.7989 2.7989 2.8724 2.8724 2.9042 2.9042 6.2946 6.2946 6.2951 6.2951 6.3858 6.3858 7.6193 7.6193 7.6194 7.6194 11.8846 11.8846 11.9229 11.9272 k = 0.4683 0.4683 0.4683 ( 6689 PWs) bands (ev): -16.5067 -16.5067 -16.5030 -16.5030 -16.5018 -16.5018 -12.2688 -12.2688 -1.9627 -1.9627 -1.0321 -1.0321 -1.0211 -1.0211 -0.4670 -0.4670 0.8902 0.8902 0.8903 0.8903 2.3631 2.3631 2.7701 2.7701 2.7965 2.7965 2.8020 2.8020 2.8863 2.8863 2.9066 2.9066 6.2975 6.2975 6.2978 6.2978 6.3887 6.3887 7.6287 7.6287 7.6288 7.6288 11.8758 11.8758 11.8995 11.8995 k = 0.4762 0.4762 0.4762 ( 6698 PWs) bands (ev): -16.5056 -16.5056 -16.5030 -16.5030 -16.5021 -16.5021 -12.2680 -12.2680 -1.9688 -1.9688 -1.0377 -1.0377 -1.0315 -1.0315 -0.4730 -0.4730 0.8892 0.8892 0.8892 0.8892 2.3682 2.3682 2.7737 2.7737 2.8015 2.8015 2.8044 2.8044 2.8974 2.8974 2.9089 2.9089 6.2998 6.2998 6.2999 6.2999 6.3909 6.3909 7.6361 7.6361 7.6361 7.6361 11.8684 11.8684 11.8812 11.8812 k = 0.4841 0.4841 0.4841 ( 6704 PWs) bands (ev): -16.5050 -16.5050 -16.5028 -16.5028 -16.5023 -16.5023 -12.2673 -12.2673 -1.9733 -1.9733 -1.0417 -1.0417 -1.0390 -1.0390 -0.4774 -0.4774 0.8884 0.8884 0.8884 0.8884 2.3719 2.3719 2.7763 2.7763 2.8050 2.8050 2.8062 2.8062 2.9055 2.9055 2.9106 2.9106 6.3014 6.3014 6.3015 6.3015 6.3924 6.3924 7.6414 7.6414 7.6414 7.6414 11.8628 11.8628 11.8680 11.8680 k = 0.4921 0.4921 0.4921 ( 6704 PWs) bands (ev): -16.5048 -16.5048 -16.5025 -16.5025 -16.5024 -16.5024 -12.2669 -12.2669 -1.9759 -1.9759 -1.0441 -1.0441 -1.0434 -1.0434 -0.4800 -0.4800 0.8879 0.8879 0.8879 0.8879 2.3740 2.3740 2.7778 2.7778 2.8070 2.8070 2.8073 2.8073 2.9105 2.9105 2.9118 2.9118 6.3024 6.3024 6.3024 6.3024 6.3934 6.3934 7.6446 7.6446 7.6446 7.6446 11.8589 11.8589 11.8600 11.8600 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -16.5047 -16.5047 -16.5024 -16.5024 -16.5024 -16.5024 -12.2668 -12.2668 -1.9768 -1.9768 -1.0449 -1.0449 -1.0449 -1.0449 -0.4808 -0.4808 0.8878 0.8878 0.8878 0.8878 2.3748 2.3748 2.7783 2.7783 2.8077 2.8077 2.8077 2.8077 2.9121 2.9121 2.9121 2.9121 6.3027 6.3027 6.3027 6.3027 6.3937 6.3937 7.6456 7.6456 7.6456 7.6456 11.8574 11.8574 11.8574 11.8574 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -16.5047 -16.5047 -16.5024 -16.5024 -16.5024 -16.5024 -12.2668 -12.2668 -1.9768 -1.9768 -1.0449 -1.0449 -1.0449 -1.0449 -0.4808 -0.4808 0.8878 0.8878 0.8878 0.8878 2.3748 2.3748 2.7783 2.7783 2.8077 2.8077 2.8077 2.8077 2.9121 2.9121 2.9121 2.9121 6.3027 6.3027 6.3027 6.3027 6.3937 6.3937 7.6456 7.6456 7.6456 7.6456 11.8574 11.8574 11.8574 11.8574 k = 0.4904 0.5000 0.4904 ( 6704 PWs) bands (ev): -16.5048 -16.5048 -16.5025 -16.5025 -16.5024 -16.5024 -12.2669 -12.2669 -1.9760 -1.9760 -1.0441 -1.0441 -1.0435 -1.0435 -0.4800 -0.4800 0.8879 0.8879 0.8880 0.8880 2.3741 2.3741 2.7778 2.7778 2.8069 2.8069 2.8074 2.8074 2.9106 2.9106 2.9117 2.9117 6.3023 6.3023 6.3025 6.3025 6.3934 6.3934 7.6441 7.6441 7.6451 7.6451 11.8587 11.8587 11.8601 11.8601 k = 0.4808 0.5000 0.4808 ( 6704 PWs) bands (ev): -16.5050 -16.5050 -16.5028 -16.5028 -16.5023 -16.5023 -12.2673 -12.2673 -1.9733 -1.9733 -1.0418 -1.0418 -1.0391 -1.0391 -0.4774 -0.4774 0.8881 0.8881 0.8887 0.8887 2.3719 2.3719 2.7763 2.7763 2.8047 2.8047 2.8065 2.8065 2.9060 2.9060 2.9103 2.9103 6.3012 6.3012 6.3018 6.3018 6.3925 6.3925 7.6394 7.6394 7.6435 7.6435 11.8618 11.8618 11.8678 11.8678 k = 0.4712 0.5000 0.4712 ( 6704 PWs) bands (ev): -16.5054 -16.5054 -16.5031 -16.5031 -16.5021 -16.5021 -12.2679 -12.2679 -1.9690 -1.9690 -1.0378 -1.0378 -1.0319 -1.0319 -0.4732 -0.4732 0.8884 0.8884 0.8899 0.8899 2.3684 2.3684 2.7737 2.7737 2.8010 2.8010 2.8051 2.8051 2.8987 2.8987 2.9080 2.9080 6.2993 6.2993 6.3006 6.3006 6.3909 6.3909 7.6317 7.6317 7.6409 7.6409 11.8661 11.8661 11.8798 11.8798 k = 0.4615 0.5000 0.4615 ( 6684 PWs) bands (ev): -16.5063 -16.5063 -16.5034 -16.5034 -16.5017 -16.5017 -12.2688 -12.2688 -1.9630 -1.9630 -1.0323 -1.0323 -1.0217 -1.0217 -0.4673 -0.4673 0.8890 0.8890 0.8915 0.8915 2.3633 2.3633 2.7699 2.7699 2.7955 2.7955 2.8031 2.8031 2.8891 2.8891 2.9049 2.9049 6.2966 6.2966 6.2989 6.2989 6.3888 6.3888 7.6209 7.6209 7.6373 7.6373 11.8717 11.8717 11.8961 11.8961 k = 0.4519 0.5000 0.4519 ( 6664 PWs) bands (ev): -16.5077 -16.5077 -16.5036 -16.5036 -16.5012 -16.5012 -12.2699 -12.2699 -1.9553 -1.9553 -1.0252 -1.0252 -1.0087 -1.0087 -0.4598 -0.4598 0.8896 0.8896 0.8936 0.8936 2.3567 2.3567 2.7647 2.7647 2.7881 2.7881 2.8006 2.8006 2.8778 2.8778 2.9009 2.9009 6.2932 6.2932 6.2968 6.2968 6.3861 6.3861 7.6072 7.6072 7.6326 7.6326 11.8786 11.8786 11.9168 11.9168 k = 0.4423 0.5000 0.4423 ( 6660 PWs) bands (ev): -16.5094 -16.5094 -16.5038 -16.5038 -16.5005 -16.5005 -12.2712 -12.2712 -1.9460 -1.9460 -1.0165 -1.0165 -0.9928 -0.9928 -0.4507 -0.4507 0.8905 0.8905 0.8961 0.8961 2.3484 2.3484 2.7579 2.7579 2.7785 2.7785 2.7975 2.7975 2.8657 2.8657 2.8961 2.8961 6.2890 6.2890 6.2943 6.2943 6.3828 6.3828 7.5907 7.5907 7.6270 7.6270 11.8867 11.8867 11.9417 11.9417 k = 0.4327 0.5000 0.4327 ( 6654 PWs) bands (ev): -16.5115 -16.5115 -16.5040 -16.5040 -16.4997 -16.4997 -12.2727 -12.2727 -1.9351 -1.9351 -1.0064 -1.0064 -0.9741 -0.9741 -0.4400 -0.4400 0.8915 0.8915 0.8990 0.8990 2.3383 2.3383 2.7489 2.7489 2.7665 2.7665 2.7939 2.7939 2.8537 2.8537 2.8906 2.8906 6.2841 6.2841 6.2913 6.2913 6.3790 6.3790 7.5714 7.5714 7.6203 7.6203 11.8958 11.8958 11.9709 11.9709 k = 0.4231 0.5000 0.4231 ( 6654 PWs) bands (ev): -16.5139 -16.5139 -16.5042 -16.5042 -16.4988 -16.4988 -12.2745 -12.2745 -1.9228 -1.9228 -0.9947 -0.9947 -0.9526 -0.9526 -0.4277 -0.4277 0.8928 0.8928 0.9022 0.9022 2.3263 2.3263 2.7366 2.7366 2.7531 2.7531 2.7898 2.7898 2.8426 2.8426 2.8844 2.8844 6.2783 6.2783 6.2879 6.2879 6.3747 6.3747 7.5495 7.5495 7.6126 7.6126 11.9059 11.9059 12.0041 12.0041 k = 0.4135 0.5000 0.4135 ( 6658 PWs) bands (ev): -16.5166 -16.5166 -16.5045 -16.5045 -16.4977 -16.4977 -12.2764 -12.2764 -1.9090 -1.9090 -0.9815 -0.9815 -0.9284 -0.9284 -0.4140 -0.4140 0.8943 0.8943 0.9059 0.9059 2.3121 2.3121 2.7196 2.7196 2.7397 2.7397 2.7853 2.7853 2.8327 2.8327 2.8776 2.8776 6.2719 6.2719 6.2840 6.2840 6.3700 6.3700 7.5251 7.5251 7.6039 7.6039 11.9166 11.9166 12.0412 12.0412 k = 0.4038 0.5000 0.4038 ( 6650 PWs) bands (ev): -16.5196 -16.5196 -16.5048 -16.5048 -16.4965 -16.4965 -12.2785 -12.2785 -1.8940 -1.8940 -0.9669 -0.9669 -0.9015 -0.9015 -0.3988 -0.3988 0.8960 0.8960 0.9099 0.9099 2.2956 2.2956 2.6983 2.6983 2.7266 2.7266 2.7803 2.7803 2.8238 2.8238 2.8703 2.8703 6.2646 6.2646 6.2798 6.2798 6.3647 6.3647 7.4984 7.4984 7.5942 7.5942 11.9279 11.9279 12.0821 12.0821 k = 0.3942 0.5000 0.3942 ( 6640 PWs) bands (ev): -16.5229 -16.5229 -16.5052 -16.5052 -16.4951 -16.4951 -12.2807 -12.2807 -1.8777 -1.8777 -0.9509 -0.9509 -0.8721 -0.8721 -0.3823 -0.3823 0.8980 0.8980 0.9141 0.9141 2.2766 2.2766 2.6741 2.6741 2.7132 2.7132 2.7749 2.7749 2.8156 2.8156 2.8626 2.8626 6.2566 6.2566 6.2752 6.2752 6.3591 6.3591 7.4695 7.4695 7.5835 7.5835 11.9395 11.9395 12.1265 12.1265 k = 0.3846 0.5000 0.3846 ( 6636 PWs) bands (ev): -16.5265 -16.5265 -16.5055 -16.5055 -16.4937 -16.4937 -12.2830 -12.2830 -1.8602 -1.8602 -0.9335 -0.9335 -0.8401 -0.8401 -0.3644 -0.3644 0.9003 0.9003 0.9187 0.9187 2.2548 2.2548 2.6485 2.6485 2.6992 2.6992 2.7691 2.7691 2.8077 2.8077 2.8547 2.8547 6.2478 6.2478 6.2703 6.2703 6.3532 6.3532 7.4386 7.4386 7.5719 7.5719 11.9512 11.9512 12.1743 12.1743 k = 0.3750 0.5000 0.3750 ( 6624 PWs) bands (ev): -16.5303 -16.5303 -16.5060 -16.5060 -16.4921 -16.4921 -12.2855 -12.2855 -1.8417 -1.8417 -0.9147 -0.9147 -0.8057 -0.8057 -0.3453 -0.3453 0.9029 0.9029 0.9235 0.9235 2.2301 2.2301 2.6224 2.6224 2.6844 2.6844 2.7627 2.7627 2.7997 2.7997 2.8468 2.8468 6.2383 6.2383 6.2650 6.2650 6.3469 6.3469 7.4059 7.4059 7.5594 7.5594 11.9628 11.9628 12.2253 12.2253 k = 0.3654 0.5000 0.3654 ( 6626 PWs) bands (ev): -16.5343 -16.5343 -16.5064 -16.5064 -16.4905 -16.4905 -12.2880 -12.2880 -1.8222 -1.8222 -0.8947 -0.8947 -0.7691 -0.7691 -0.3251 -0.3251 0.9058 0.9058 0.9284 0.9284 2.2024 2.2024 2.5965 2.5965 2.6690 2.6690 2.7558 2.7558 2.7914 2.7914 2.8389 2.8389 6.2280 6.2280 6.2595 6.2595 6.3403 6.3403 7.3714 7.3714 7.5460 7.5460 11.9742 11.9742 12.2793 12.2793 k = 0.3558 0.5000 0.3558 ( 6626 PWs) bands (ev): -16.5385 -16.5385 -16.5070 -16.5070 -16.4887 -16.4887 -12.2906 -12.2906 -1.8018 -1.8018 -0.8733 -0.8733 -0.7303 -0.7303 -0.3038 -0.3038 0.9091 0.9091 0.9335 0.9335 2.1717 2.1717 2.5714 2.5714 2.6531 2.6531 2.7482 2.7482 2.7826 2.7826 2.8313 2.8313 6.2170 6.2170 6.2536 6.2536 6.3334 6.3334 7.3355 7.3355 7.5316 7.5316 11.9851 11.9851 12.3360 12.3360 k = 0.3462 0.5000 0.3462 ( 6618 PWs) bands (ev): -16.5430 -16.5430 -16.5075 -16.5075 -16.4869 -16.4869 -12.2932 -12.2932 -1.7807 -1.7807 -0.8508 -0.8508 -0.6895 -0.6895 -0.2815 -0.2815 0.9128 0.9128 0.9388 0.9388 2.1383 2.1383 2.5474 2.5474 2.6367 2.6367 2.7399 2.7399 2.7732 2.7732 2.8240 2.8240 6.2054 6.2054 6.2475 6.2475 6.3263 6.3263 7.2981 7.2981 7.5164 7.5164 11.9955 11.9955 12.3954 12.3954 k = 0.3365 0.5000 0.3365 ( 6610 PWs) bands (ev): -16.5476 -16.5476 -16.5081 -16.5081 -16.4850 -16.4850 -12.2959 -12.2959 -1.7588 -1.7588 -0.8271 -0.8271 -0.6470 -0.6470 -0.2582 -0.2582 0.9170 0.9170 0.9440 0.9440 2.1024 2.1024 2.5247 2.5247 2.6199 2.6199 2.7309 2.7309 2.7634 2.7634 2.8171 2.8171 6.1930 6.1930 6.2411 6.2411 6.3191 6.3191 7.2596 7.2596 7.5003 7.5003 12.0052 12.0052 12.4571 12.4571 k = 0.3269 0.5000 0.3269 ( 6614 PWs) bands (ev): -16.5524 -16.5524 -16.5087 -16.5087 -16.4830 -16.4830 -12.2986 -12.2986 -1.7365 -1.7365 -0.8024 -0.8024 -0.6029 -0.6029 -0.2342 -0.2342 0.9216 0.9216 0.9493 0.9493 2.0644 2.0644 2.5034 2.5034 2.6030 2.6030 2.7208 2.7208 2.7532 2.7532 2.8104 2.8104 6.1799 6.1799 6.2346 6.2346 6.3116 6.3116 7.2200 7.2200 7.4834 7.4834 12.0141 12.0141 12.5211 12.5211 k = 0.3173 0.5000 0.3173 ( 6618 PWs) bands (ev): -16.5574 -16.5574 -16.5094 -16.5094 -16.4810 -16.4810 -12.3012 -12.3012 -1.7136 -1.7136 -0.7766 -0.7766 -0.5575 -0.5575 -0.2094 -0.2094 0.9266 0.9266 0.9545 0.9545 2.0249 2.0249 2.4835 2.4835 2.5860 2.5860 2.7098 2.7098 2.7428 2.7428 2.8041 2.8041 6.1663 6.1663 6.2278 6.2278 6.3041 6.3041 7.1795 7.1795 7.4657 7.4657 12.0221 12.0221 12.5870 12.5870 k = 0.3077 0.5000 0.3077 ( 6632 PWs) bands (ev): -16.5625 -16.5625 -16.5102 -16.5102 -16.4789 -16.4789 -12.3039 -12.3039 -1.6903 -1.6903 -0.7499 -0.7499 -0.5110 -0.5110 -0.1840 -0.1840 0.9321 0.9321 0.9596 0.9596 1.9844 1.9844 2.4650 2.4650 2.5690 2.5690 2.6975 2.6975 2.7324 2.7324 2.7980 2.7980 6.1520 6.1520 6.2210 6.2210 6.2964 6.2964 7.1382 7.1382 7.4472 7.4472 12.0292 12.0292 12.6548 12.6548 k = 0.2981 0.5000 0.2981 ( 6638 PWs) bands (ev): -16.5677 -16.5677 -16.5109 -16.5109 -16.4767 -16.4767 -12.3064 -12.3064 -1.6668 -1.6668 -0.7223 -0.7223 -0.4638 -0.4638 -0.1580 -0.1580 0.9381 0.9381 0.9645 0.9645 1.9435 1.9435 2.4477 2.4477 2.5522 2.5522 2.6842 2.6842 2.7221 2.7221 2.7920 2.7920 6.1372 6.1372 6.2140 6.2140 6.2887 6.2887 7.0964 7.0964 7.4279 7.4279 12.0354 12.0354 12.7241 12.7241 k = 0.2885 0.5000 0.2885 ( 6622 PWs) bands (ev): -16.5730 -16.5730 -16.5117 -16.5117 -16.4745 -16.4745 -12.3089 -12.3089 -1.6431 -1.6431 -0.6939 -0.6939 -0.4161 -0.4161 -0.1315 -0.1315 0.9445 0.9445 0.9693 0.9693 1.9029 1.9029 2.4315 2.4315 2.5357 2.5357 2.6698 2.6698 2.7118 2.7118 2.7862 2.7862 6.1219 6.1219 6.2069 6.2069 6.2810 6.2810 7.0541 7.0541 7.4080 7.4080 12.0406 12.0406 12.7949 12.7949 k = 0.2788 0.5000 0.2788 ( 6618 PWs) bands (ev): -16.5783 -16.5783 -16.5126 -16.5126 -16.4723 -16.4723 -12.3114 -12.3114 -1.6194 -1.6194 -0.6648 -0.6648 -0.3685 -0.3685 -0.1046 -0.1046 0.9515 0.9515 0.9738 0.9738 1.8632 1.8632 2.4163 2.4163 2.5195 2.5195 2.6545 2.6545 2.7015 2.7015 2.7804 2.7804 6.1061 6.1061 6.1997 6.1997 6.2732 6.2732 7.0115 7.0115 7.3875 7.3875 12.0449 12.0449 12.8668 12.8668 k = 0.2692 0.5000 0.2692 ( 6626 PWs) bands (ev): -16.5837 -16.5837 -16.5134 -16.5134 -16.4700 -16.4700 -12.3137 -12.3137 -1.5956 -1.5956 -0.6352 -0.6352 -0.3212 -0.3212 -0.0773 -0.0773 0.9589 0.9589 0.9780 0.9780 1.8249 1.8249 2.4021 2.4021 2.5039 2.5039 2.6383 2.6383 2.6913 2.6913 2.7747 2.7747 6.0898 6.0898 6.1925 6.1925 6.2654 6.2654 6.9687 6.9687 7.3663 7.3663 12.0484 12.0484 12.9396 12.9396 k = 0.2596 0.5000 0.2596 ( 6624 PWs) bands (ev): -16.5891 -16.5891 -16.5144 -16.5144 -16.4677 -16.4677 -12.3159 -12.3159 -1.5720 -1.5720 -0.6050 -0.6050 -0.2747 -0.2747 -0.0497 -0.0497 0.9666 0.9666 0.9818 0.9818 1.7887 1.7887 2.3888 2.3888 2.4888 2.4888 2.6214 2.6214 2.6810 2.6810 2.7691 2.7691 6.0732 6.0732 6.1853 6.1853 6.2576 6.2576 6.9259 6.9259 7.3446 7.3446 12.0510 12.0510 13.0131 13.0131 k = 0.2500 0.5000 0.2500 ( 6608 PWs) bands (ev): -16.5946 -16.5946 -16.5153 -16.5153 -16.4654 -16.4654 -12.3180 -12.3180 -1.5485 -1.5485 -0.5745 -0.5745 -0.2295 -0.2295 -0.0218 -0.0218 0.9748 0.9748 0.9853 0.9853 1.7552 1.7552 2.3765 2.3765 2.4745 2.4745 2.6039 2.6039 2.6707 2.6707 2.7634 2.7634 6.0562 6.0562 6.1781 6.1781 6.2499 6.2499 6.8833 6.8833 7.3223 7.3223 12.0528 12.0528 13.0866 13.0866 k = 0.2404 0.5000 0.2404 ( 6612 PWs) bands (ev): -16.6000 -16.6000 -16.5163 -16.5163 -16.4631 -16.4631 -12.3200 -12.3200 -1.5255 -1.5255 -0.5437 -0.5437 -0.1861 -0.1861 0.0064 0.0064 0.9832 0.9832 0.9883 0.9883 1.7248 1.7248 2.3650 2.3650 2.4609 2.4609 2.5857 2.5857 2.6604 2.6604 2.7577 2.7577 6.0390 6.0390 6.1709 6.1709 6.2423 6.2423 6.8408 6.8408 7.2996 7.2996 12.0540 12.0540 13.1563 13.1563 k = 0.2308 0.5000 0.2308 ( 6610 PWs) bands (ev): -16.6054 -16.6054 -16.5173 -16.5173 -16.4608 -16.4608 -12.3219 -12.3219 -1.5028 -1.5028 -0.5128 -0.5128 -0.1450 -0.1450 0.0350 0.0350 0.9909 0.9909 0.9918 0.9918 1.6982 1.6982 2.3544 2.3544 2.4482 2.4482 2.5671 2.5671 2.6500 2.6500 2.7521 2.7521 6.0216 6.0216 6.1638 6.1638 6.2348 6.2348 6.7988 6.7988 7.2766 7.2766 12.0545 12.0545 13.1952 13.1952 k = 0.2212 0.5000 0.2212 ( 6616 PWs) bands (ev): -16.6108 -16.6108 -16.5183 -16.5183 -16.4585 -16.4585 -12.3236 -12.3236 -1.4806 -1.4806 -0.4819 -0.4819 -0.1066 -0.1066 0.0639 0.0639 0.9931 0.9931 1.0004 1.0004 1.6758 1.6758 2.3447 2.3447 2.4363 2.4363 2.5480 2.5480 2.6396 2.6396 2.7464 2.7464 6.0040 6.0040 6.1568 6.1568 6.2274 6.2274 6.7573 6.7573 7.2533 7.2533 12.0545 12.0545 13.2076 13.2076 k = 0.2115 0.5000 0.2115 ( 6612 PWs) bands (ev): -16.6161 -16.6161 -16.5193 -16.5193 -16.4563 -16.4563 -12.3252 -12.3252 -1.4590 -1.4590 -0.4511 -0.4511 -0.0714 -0.0714 0.0932 0.0932 0.9947 0.9947 1.0091 1.0091 1.6580 1.6580 2.3359 2.3359 2.4254 2.4254 2.5286 2.5286 2.6291 2.6291 2.7407 2.7407 5.9863 5.9863 6.1500 6.1500 6.2201 6.2201 6.7163 6.7163 7.2297 7.2297 12.0541 12.0541 13.2076 13.2076 k = 0.2019 0.5000 0.2019 ( 6612 PWs) bands (ev): -16.6213 -16.6213 -16.5203 -16.5203 -16.4541 -16.4541 -12.3266 -12.3266 -1.4382 -1.4382 -0.4206 -0.4206 -0.0398 -0.0398 0.1229 0.1229 0.9959 0.9959 1.0175 1.0175 1.6451 1.6451 2.3280 2.3280 2.4155 2.4155 2.5090 2.5090 2.6186 2.6186 2.7350 2.7350 5.9686 5.9686 6.1433 6.1433 6.2130 6.2130 6.6762 6.6762 7.2060 7.2060 12.0534 12.0534 13.1970 13.1970 k = 0.1923 0.5000 0.1923 ( 6616 PWs) bands (ev): -16.6264 -16.6264 -16.5214 -16.5214 -16.4519 -16.4519 -12.3279 -12.3279 -1.4181 -1.4181 -0.3907 -0.3907 -0.0119 -0.0119 0.1529 0.1529 0.9966 0.9966 1.0255 1.0255 1.6374 1.6374 2.3211 2.3211 2.4065 2.4065 2.4892 2.4892 2.6081 2.6081 2.7293 2.7293 5.9509 5.9509 6.1367 6.1367 6.2061 6.2061 6.6370 6.6370 7.1823 7.1823 12.0523 12.0523 13.1767 13.1767 k = 0.1827 0.5000 0.1827 ( 6624 PWs) bands (ev): -16.6314 -16.6314 -16.5224 -16.5224 -16.4498 -16.4498 -12.3291 -12.3291 -1.3988 -1.3988 -0.3613 -0.3613 0.0122 0.0122 0.1831 0.1831 0.9968 0.9968 1.0329 1.0329 1.6351 1.6351 2.3150 2.3150 2.3985 2.3985 2.4693 2.4693 2.5976 2.5976 2.7235 2.7235 5.9333 5.9333 6.1303 6.1303 6.1994 6.1994 6.5987 6.5987 7.1587 7.1587 12.0511 12.0511 13.1480 13.1480 k = 0.1731 0.5000 0.1731 ( 6628 PWs) bands (ev): -16.6362 -16.6362 -16.5235 -16.5235 -16.4477 -16.4477 -12.3301 -12.3301 -1.3805 -1.3805 -0.3328 -0.3328 0.0327 0.0327 0.2135 0.2135 0.9965 0.9965 1.0395 1.0395 1.6380 1.6380 2.3098 2.3098 2.3916 2.3916 2.4495 2.4495 2.5871 2.5871 2.7178 2.7178 5.9160 5.9160 6.1242 6.1242 6.1928 6.1928 6.5617 6.5617 7.1352 7.1352 12.0497 12.0497 13.1121 13.1121 k = 0.1635 0.5000 0.1635 ( 6636 PWs) bands (ev): -16.6409 -16.6409 -16.5245 -16.5245 -16.4457 -16.4457 -12.3310 -12.3310 -1.3632 -1.3632 -0.3053 -0.3053 0.0496 0.0496 0.2440 0.2440 0.9959 0.9959 1.0451 1.0451 1.6460 1.6460 2.3055 2.3055 2.3855 2.3855 2.4300 2.4300 2.5767 2.5767 2.7121 2.7121 5.8989 5.8989 6.1183 6.1183 6.1865 6.1865 6.5258 6.5258 7.1120 7.1120 12.0483 12.0483 13.0705 13.0705 k = 0.1538 0.5000 0.1538 ( 6624 PWs) bands (ev): -16.6454 -16.6454 -16.5255 -16.5255 -16.4437 -16.4437 -12.3318 -12.3318 -1.3470 -1.3470 -0.2789 -0.2789 0.0634 0.0634 0.2745 0.2745 0.9948 0.9948 1.0496 1.0496 1.6589 1.6589 2.3017 2.3017 2.3804 2.3804 2.4111 2.4111 2.5662 2.5662 2.7063 2.7063 5.8821 5.8821 6.1126 6.1126 6.1804 6.1804 6.4914 6.4914 7.0892 7.0892 12.0469 12.0469 13.0245 13.0245 k = 0.1442 0.5000 0.1442 ( 6626 PWs) bands (ev): -16.6497 -16.6497 -16.5265 -16.5265 -16.4419 -16.4419 -12.3325 -12.3325 -1.3318 -1.3318 -0.2539 -0.2539 0.0743 0.0743 0.3050 0.3050 0.9935 0.9935 1.0527 1.0527 1.6760 1.6760 2.2983 2.2983 2.3761 2.3761 2.3931 2.3931 2.5558 2.5558 2.7007 2.7007 5.8658 5.8658 6.1072 6.1072 6.1745 6.1745 6.4585 6.4585 7.0669 7.0669 12.0456 12.0456 12.9754 12.9754 k = 0.1346 0.5000 0.1346 ( 6622 PWs) bands (ev): -16.6538 -16.6538 -16.5274 -16.5274 -16.4401 -16.4401 -12.3331 -12.3331 -1.3177 -1.3177 -0.2305 -0.2305 0.0829 0.0829 0.3355 0.3355 0.9918 0.9918 1.0543 1.0543 1.6970 1.6970 2.2948 2.2948 2.3721 2.3721 2.3771 2.3771 2.5454 2.5454 2.6950 2.6950 5.8500 5.8500 6.1021 6.1021 6.1688 6.1688 6.4272 6.4272 7.0453 7.0453 12.0443 12.0443 12.9245 12.9245 k = 0.1250 0.5000 0.1250 ( 6618 PWs) bands (ev): -16.6577 -16.6577 -16.5284 -16.5284 -16.4384 -16.4384 -12.3336 -12.3336 -1.3048 -1.3048 -0.2088 -0.2088 0.0895 0.0895 0.3658 0.3658 0.9899 0.9899 1.0543 1.0543 1.7210 1.7210 2.2905 2.2905 2.3612 2.3612 2.3708 2.3708 2.5350 2.5350 2.6895 2.6895 5.8348 5.8348 6.0973 6.0973 6.1634 6.1634 6.3976 6.3976 7.0244 7.0244 12.0432 12.0432 12.8728 12.8728 k = 0.1154 0.5000 0.1154 ( 6618 PWs) bands (ev): -16.6614 -16.6614 -16.5292 -16.5292 -16.4368 -16.4368 -12.3340 -12.3340 -1.2930 -1.2930 -0.1890 -0.1890 0.0946 0.0946 0.3960 0.3960 0.9878 0.9878 1.0526 1.0526 1.7476 1.7476 2.2845 2.2845 2.3501 2.3501 2.3687 2.3687 2.5247 2.5247 2.6840 2.6840 5.8203 5.8203 6.0928 6.0928 6.1583 6.1583 6.3699 6.3699 7.0044 7.0044 12.0422 12.0422 12.8214 12.8214 k = 0.1058 0.5000 0.1058 ( 6622 PWs) bands (ev): -16.6648 -16.6648 -16.5301 -16.5301 -16.4353 -16.4353 -12.3343 -12.3343 -1.2823 -1.2823 -0.1712 -0.1712 0.0987 0.0987 0.4259 0.4259 0.9857 0.9857 1.0494 1.0494 1.7758 1.7758 2.2760 2.2760 2.3426 2.3426 2.3675 2.3675 2.5143 2.5143 2.6787 2.6787 5.8065 5.8065 6.0886 6.0886 6.1533 6.1533 6.3441 6.3441 6.9855 6.9855 12.0413 12.0413 12.7712 12.7712 k = 0.0962 0.5000 0.0962 ( 6622 PWs) bands (ev): -16.6679 -16.6679 -16.5308 -16.5308 -16.4339 -16.4339 -12.3346 -12.3346 -1.2727 -1.2727 -0.1556 -0.1556 0.1022 0.1022 0.4555 0.4555 0.9834 0.9834 1.0445 1.0445 1.8050 1.8050 2.2653 2.2653 2.3387 2.3387 2.3669 2.3669 2.5040 2.5040 2.6735 2.6735 5.7936 5.7936 6.0847 6.0847 6.1486 6.1486 6.3205 6.3205 6.9677 6.9677 12.0406 12.0406 12.7228 12.7228 k = 0.0865 0.5000 0.0865 ( 6614 PWs) bands (ev): -16.6708 -16.6708 -16.5316 -16.5316 -16.4327 -16.4327 -12.3348 -12.3348 -1.2643 -1.2643 -0.1421 -0.1421 0.1053 0.1053 0.4845 0.4845 0.9811 0.9811 1.0381 1.0381 1.8345 1.8345 2.2534 2.2534 2.3376 2.3376 2.3668 2.3668 2.4937 2.4937 2.6686 2.6686 5.7816 5.7816 6.0812 6.0812 6.1441 6.1441 6.2990 6.2990 6.9511 6.9511 12.0401 12.0401 12.6771 12.6771 k = 0.0769 0.5000 0.0769 ( 6614 PWs) bands (ev): -16.6734 -16.6734 -16.5322 -16.5322 -16.4315 -16.4315 -12.3349 -12.3349 -1.2569 -1.2569 -0.1308 -0.1308 0.1084 0.1084 0.5126 0.5126 0.9789 0.9789 1.0304 1.0304 1.8635 1.8635 2.2412 2.2412 2.3381 2.3381 2.3673 2.3673 2.4834 2.4834 2.6640 2.6640 5.7707 5.7707 6.0780 6.0780 6.1398 6.1398 6.2797 6.2797 6.9360 6.9360 12.0397 12.0397 12.6346 12.6346 k = 0.0673 0.5000 0.0673 ( 6602 PWs) bands (ev): -16.6758 -16.6758 -16.5328 -16.5328 -16.4305 -16.4305 -12.3350 -12.3350 -1.2505 -1.2505 -0.1215 -0.1215 0.1114 0.1114 0.5397 0.5397 0.9767 0.9767 1.0217 1.0217 1.8914 1.8914 2.2293 2.2293 2.3396 2.3396 2.3683 2.3683 2.4734 2.4734 2.6597 2.6597 5.7608 5.7608 6.0752 6.0752 6.1358 6.1358 6.2628 6.2628 6.9223 6.9223 12.0394 12.0394 12.5958 12.5958 k = 0.0577 0.5000 0.0577 ( 6606 PWs) bands (ev): -16.6778 -16.6778 -16.5333 -16.5333 -16.4296 -16.4296 -12.3351 -12.3351 -1.2451 -1.2451 -0.1141 -0.1141 0.1144 0.1144 0.5652 0.5652 0.9747 0.9747 1.0122 1.0122 1.9175 1.9175 2.2184 2.2184 2.3415 2.3415 2.3697 2.3697 2.4636 2.4636 2.6558 2.6558 5.7521 5.7521 6.0728 6.0728 6.1320 6.1320 6.2483 6.2483 6.9103 6.9103 12.0393 12.0393 12.5613 12.5613 k = 0.0481 0.5000 0.0481 ( 6586 PWs) bands (ev): -16.6795 -16.6795 -16.5338 -16.5338 -16.4289 -16.4289 -12.3352 -12.3352 -1.2406 -1.2406 -0.1084 -0.1084 0.1172 0.1172 0.5888 0.5888 0.9728 0.9728 1.0025 1.0025 1.9411 1.9411 2.2088 2.2088 2.3434 2.3434 2.3715 2.3715 2.4542 2.4542 2.6524 2.6524 5.7446 5.7446 6.0707 6.0707 6.1286 6.1286 6.2361 6.2361 6.8999 6.8999 12.0392 12.0392 12.5314 12.5314 k = 0.0385 0.5000 0.0385 ( 6592 PWs) bands (ev): -16.6810 -16.6810 -16.5342 -16.5342 -16.4282 -16.4282 -12.3352 -12.3352 -1.2370 -1.2370 -0.1042 -0.1042 0.1199 0.1199 0.6097 0.6097 0.9709 0.9709 0.9932 0.9932 1.9616 1.9616 2.2006 2.2006 2.3452 2.3452 2.3737 2.3737 2.4455 2.4455 2.6495 2.6495 5.7384 5.7384 6.0690 6.0690 6.1256 6.1256 6.2263 6.2263 6.8913 6.8913 12.0392 12.0392 12.5064 12.5064 k = 0.0288 0.5000 0.0288 ( 6588 PWs) bands (ev): -16.6821 -16.6821 -16.5345 -16.5345 -16.4277 -16.4277 -12.3352 -12.3352 -1.2342 -1.2342 -0.1011 -0.1011 0.1222 0.1222 0.6273 0.6273 0.9689 0.9689 0.9852 0.9852 1.9783 1.9783 2.1941 2.1941 2.3467 2.3467 2.3760 2.3760 2.4378 2.4378 2.6471 2.6471 5.7335 5.7335 6.0677 6.0677 6.1231 6.1231 6.2188 6.2188 6.8845 6.8845 12.0392 12.0392 12.4868 12.4868 k = 0.0192 0.5000 0.0192 ( 6576 PWs) bands (ev): -16.6829 -16.6829 -16.5347 -16.5347 -16.4274 -16.4274 -12.3352 -12.3352 -1.2323 -1.2323 -0.0991 -0.0991 0.1239 0.1239 0.6407 0.6407 0.9666 0.9666 0.9794 0.9794 1.9907 1.9907 2.1894 2.1894 2.3478 2.3478 2.3782 2.3782 2.4316 2.4316 2.6455 2.6455 5.7300 5.7300 6.0667 6.0667 6.1212 6.1212 6.2135 6.2135 6.8796 6.8796 12.0392 12.0392 12.4725 12.4725 k = 0.0096 0.5000 0.0096 ( 6568 PWs) bands (ev): -16.6833 -16.6833 -16.5348 -16.5348 -16.4272 -16.4272 -12.3352 -12.3352 -1.2311 -1.2311 -0.0980 -0.0980 0.1250 0.1250 0.6491 0.6491 0.9645 0.9645 0.9764 0.9764 1.9984 1.9984 2.1865 2.1865 2.3485 2.3485 2.3798 2.3798 2.4275 2.4275 2.6444 2.6444 5.7279 5.7279 6.0661 6.0661 6.1200 6.1200 6.2103 6.2103 6.8767 6.8767 12.0392 12.0392 12.4639 12.4639 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -16.6835 -16.6835 -16.5348 -16.5348 -16.4271 -16.4271 -12.3353 -12.3353 -1.2307 -1.2307 -0.0976 -0.0976 0.1254 0.1254 0.6520 0.6520 0.9636 0.9636 0.9755 0.9755 2.0010 2.0010 2.1856 2.1856 2.3487 2.3487 2.3804 2.3804 2.4260 2.4260 2.6441 2.6441 5.7272 5.7272 6.0660 6.0660 6.1196 6.1196 6.2093 6.2093 6.8757 6.8757 12.0392 12.0392 12.4611 12.4611 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -16.5496 -16.5496 -16.5121 -16.5121 -16.5109 -16.5109 -12.3345 -12.3345 -1.4723 -1.4723 -0.4853 -0.4853 -0.0628 -0.0628 0.3422 0.3422 0.8820 0.8820 1.2101 1.2101 1.2652 1.2652 1.8986 1.8986 1.9011 1.9011 2.7874 2.7874 2.8016 2.8016 2.9516 2.9516 6.0606 6.0606 6.1204 6.1204 6.3294 6.3294 6.4417 6.4417 7.6452 7.6452 11.8638 11.8638 13.5573 13.5573 k = 0.5000 0.5000 0.0135 ( 6608 PWs) bands (ev): -16.5495 -16.5495 -16.5121 -16.5121 -16.5109 -16.5109 -12.3344 -12.3344 -1.4733 -1.4733 -0.4866 -0.4866 -0.0635 -0.0635 0.3355 0.3355 0.8820 0.8820 1.2092 1.2092 1.2719 1.2719 1.9006 1.9006 1.9027 1.9027 2.7875 2.7875 2.8015 2.8015 2.9514 2.9514 6.0611 6.0611 6.1208 6.1208 6.3295 6.3295 6.4440 6.4440 7.6452 7.6452 11.8638 11.8638 13.5604 13.5604 k = 0.5000 0.5000 0.0270 ( 6592 PWs) bands (ev): -16.5493 -16.5493 -16.5121 -16.5121 -16.5108 -16.5108 -12.3340 -12.3340 -1.4763 -1.4763 -0.4906 -0.4906 -0.0653 -0.0653 0.3159 0.3159 0.8820 0.8820 1.2063 1.2063 1.2912 1.2912 1.9065 1.9065 1.9073 1.9073 2.7875 2.7875 2.8012 2.8012 2.9509 2.9509 6.0625 6.0625 6.1219 6.1219 6.3296 6.3296 6.4509 6.4509 7.6452 7.6452 11.8638 11.8638 13.5699 13.5699 k = 0.5000 0.5000 0.0405 ( 6592 PWs) bands (ev): -16.5489 -16.5489 -16.5120 -16.5120 -16.5108 -16.5108 -12.3334 -12.3334 -1.4812 -1.4812 -0.4972 -0.4972 -0.0684 -0.0684 0.2851 0.2851 0.8821 0.8821 1.2016 1.2016 1.3216 1.3216 1.9149 1.9149 1.9163 1.9163 2.7876 2.7876 2.8008 2.8008 2.9499 2.9499 6.0649 6.0649 6.1239 6.1239 6.3298 6.3298 6.4623 6.4623 7.6452 7.6452 11.8638 11.8638 13.5858 13.5858 k = 0.5000 0.5000 0.0541 ( 6616 PWs) bands (ev): -16.5483 -16.5483 -16.5119 -16.5119 -16.5107 -16.5107 -12.3326 -12.3326 -1.4880 -1.4880 -0.5063 -0.5063 -0.0727 -0.0727 0.2452 0.2452 0.8822 0.8822 1.1951 1.1951 1.3610 1.3610 1.9256 1.9256 1.9298 1.9298 2.7878 2.7878 2.8002 2.8002 2.9486 2.9486 6.0681 6.0681 6.1265 6.1265 6.3301 6.3301 6.4783 6.4783 7.6452 7.6452 11.8638 11.8638 13.6080 13.6080 k = 0.5000 0.5000 0.0676 ( 6616 PWs) bands (ev): -16.5476 -16.5476 -16.5117 -16.5117 -16.5105 -16.5105 -12.3316 -12.3316 -1.4966 -1.4966 -0.5178 -0.5178 -0.0783 -0.0783 0.1982 0.1982 0.8823 0.8823 1.1870 1.1870 1.4071 1.4071 1.9393 1.9393 1.9469 1.9469 2.7880 2.7880 2.7996 2.7996 2.9469 2.9469 6.0722 6.0722 6.1299 6.1299 6.3304 6.3304 6.4985 6.4985 7.6452 7.6452 11.8638 11.8638 13.6364 13.6364 k = 0.5000 0.5000 0.0811 ( 6616 PWs) bands (ev): -16.5467 -16.5467 -16.5116 -16.5116 -16.5104 -16.5104 -12.3303 -12.3303 -1.5070 -1.5070 -0.5315 -0.5315 -0.0851 -0.0851 0.1461 0.1461 0.8825 0.8825 1.1774 1.1774 1.4580 1.4580 1.9559 1.9559 1.9674 1.9674 2.7882 2.7882 2.7987 2.7987 2.9449 2.9449 6.0771 6.0771 6.1340 6.1340 6.3309 6.3309 6.5229 6.5229 7.6452 7.6452 11.8637 11.8637 13.6712 13.6712 k = 0.5000 0.5000 0.0946 ( 6608 PWs) bands (ev): -16.5457 -16.5457 -16.5114 -16.5114 -16.5102 -16.5102 -12.3288 -12.3288 -1.5190 -1.5190 -0.5471 -0.5471 -0.0930 -0.0930 0.0904 0.0904 0.8826 0.8826 1.1664 1.1664 1.5121 1.5121 1.9754 1.9754 1.9910 1.9910 2.7885 2.7885 2.7979 2.7979 2.9426 2.9426 6.0827 6.0827 6.1387 6.1387 6.3314 6.3314 6.5512 6.5512 7.6453 7.6453 11.8637 11.8637 13.7121 13.7121 k = 0.5000 0.5000 0.1081 ( 6604 PWs) bands (ev): -16.5445 -16.5445 -16.5112 -16.5112 -16.5100 -16.5100 -12.3271 -12.3271 -1.5326 -1.5326 -0.5646 -0.5646 -0.1022 -0.1022 0.0323 0.0323 0.8828 0.8828 1.1543 1.1543 1.5681 1.5681 1.9977 1.9977 2.0176 2.0176 2.7888 2.7888 2.7969 2.7969 2.9399 2.9399 6.0890 6.0890 6.1441 6.1441 6.3320 6.3320 6.5833 6.5833 7.6453 7.6453 11.8637 11.8637 13.7590 13.7590 k = 0.5000 0.5000 0.1216 ( 6604 PWs) bands (ev): -16.5432 -16.5432 -16.5110 -16.5110 -16.5097 -16.5097 -12.3252 -12.3252 -1.5476 -1.5476 -0.5836 -0.5836 -0.1125 -0.1125 -0.0273 -0.0273 0.8830 0.8830 1.1412 1.1412 1.6248 1.6248 2.0229 2.0229 2.0467 2.0467 2.7892 2.7892 2.7959 2.7959 2.9370 2.9370 6.0960 6.0960 6.1501 6.1501 6.3327 6.3327 6.6187 6.6187 7.6453 7.6453 11.8636 11.8636 13.8091 13.8091 k = 0.5000 0.5000 0.1351 ( 6604 PWs) bands (ev): -16.5418 -16.5418 -16.5107 -16.5107 -16.5095 -16.5095 -12.3232 -12.3232 -1.5638 -1.5638 -0.6039 -0.6039 -0.1239 -0.1239 -0.0877 -0.0877 0.8831 0.8831 1.1274 1.1274 1.6813 1.6813 2.0508 2.0508 2.0781 2.0781 2.7896 2.7896 2.7950 2.7950 2.9339 2.9339 6.1035 6.1035 6.1566 6.1566 6.3335 6.3335 6.6573 6.6573 7.6453 7.6453 11.8636 11.8636 13.7602 13.7602 k = 0.5000 0.5000 0.1486 ( 6604 PWs) bands (ev): -16.5403 -16.5403 -16.5105 -16.5105 -16.5092 -16.5092 -12.3210 -12.3210 -1.5812 -1.5812 -0.6254 -0.6254 -0.1481 -0.1481 -0.1365 -0.1365 0.8833 0.8833 1.1130 1.1130 1.7369 1.7369 2.0814 2.0814 2.1116 2.1116 2.7900 2.7900 2.7941 2.7941 2.9305 2.9305 6.1115 6.1115 6.1636 6.1636 6.3344 6.3344 6.6987 6.6987 7.6453 7.6453 11.8635 11.8635 13.6402 13.6402 k = 0.5000 0.5000 0.1622 ( 6576 PWs) bands (ev): -16.5387 -16.5387 -16.5102 -16.5102 -16.5089 -16.5089 -12.3186 -12.3186 -1.5996 -1.5996 -0.6477 -0.6477 -0.2082 -0.2082 -0.1500 -0.1500 0.8835 0.8835 1.0982 1.0982 1.7908 1.7908 2.1147 2.1147 2.1468 2.1468 2.7905 2.7905 2.7933 2.7933 2.9269 2.9269 6.1200 6.1200 6.1710 6.1710 6.3354 6.3354 6.7426 6.7426 7.6453 7.6453 11.8634 11.8634 13.5210 13.5210 k = 0.5000 0.5000 0.1757 ( 6584 PWs) bands (ev): -16.5370 -16.5370 -16.5099 -16.5099 -16.5086 -16.5086 -12.3161 -12.3161 -1.6188 -1.6188 -0.6708 -0.6708 -0.2676 -0.2676 -0.1645 -0.1645 0.8838 0.8838 1.0833 1.0833 1.8427 1.8427 2.1505 2.1505 2.1835 2.1835 2.7909 2.7909 2.7927 2.7927 2.9232 2.9232 6.1289 6.1289 6.1788 6.1788 6.3365 6.3365 6.7885 6.7885 7.6453 7.6453 11.8633 11.8633 13.4042 13.4042 k = 0.5000 0.5000 0.1892 ( 6604 PWs) bands (ev): -16.5352 -16.5352 -16.5095 -16.5095 -16.5083 -16.5083 -12.3136 -12.3136 -1.6388 -1.6388 -0.6943 -0.6943 -0.3259 -0.3259 -0.1798 -0.1798 0.8840 0.8840 1.0683 1.0683 1.8920 1.8920 2.1887 2.1887 2.2212 2.2212 2.7914 2.7914 2.7923 2.7923 2.9194 2.9194 6.1382 6.1382 6.1869 6.1869 6.3377 6.3377 6.8362 6.8362 7.6453 7.6453 11.8632 11.8632 13.2903 13.2903 k = 0.5000 0.5000 0.2027 ( 6596 PWs) bands (ev): -16.5333 -16.5333 -16.5092 -16.5092 -16.5079 -16.5079 -12.3109 -12.3109 -1.6593 -1.6593 -0.7180 -0.7180 -0.3829 -0.3829 -0.1959 -0.1959 0.8842 0.8842 1.0535 1.0535 1.9386 1.9386 2.2289 2.2289 2.2598 2.2598 2.7920 2.7920 2.7922 2.7922 2.9155 2.9155 6.1477 6.1477 6.1953 6.1953 6.3390 6.3390 6.8853 6.8853 7.6454 7.6454 11.8631 11.8631 13.1795 13.1795 k = 0.5000 0.5000 0.2162 ( 6604 PWs) bands (ev): -16.5314 -16.5314 -16.5089 -16.5089 -16.5076 -16.5076 -12.3081 -12.3081 -1.6801 -1.6801 -0.7419 -0.7419 -0.4383 -0.4383 -0.2127 -0.2127 0.8844 0.8844 1.0390 1.0390 1.9824 1.9824 2.2707 2.2707 2.2990 2.2990 2.7924 2.7924 2.7925 2.7925 2.9115 2.9115 6.1574 6.1574 6.2038 6.2038 6.3405 6.3405 6.9354 6.9354 7.6454 7.6454 11.8630 11.8630 13.0719 13.0719 k = 0.5000 0.5000 0.2297 ( 6612 PWs) bands (ev): -16.5295 -16.5295 -16.5085 -16.5085 -16.5072 -16.5072 -12.3053 -12.3053 -1.7013 -1.7013 -0.7656 -0.7656 -0.4920 -0.4920 -0.2300 -0.2300 0.8847 0.8847 1.0249 1.0249 2.0233 2.0233 2.3137 2.3137 2.3383 2.3383 2.7930 2.7930 2.7931 2.7931 2.9076 2.9076 6.1674 6.1674 6.2124 6.2124 6.3421 6.3421 6.9861 6.9861 7.6454 7.6454 11.8628 11.8628 12.9678 12.9678 k = 0.5000 0.5000 0.2432 ( 6628 PWs) bands (ev): -16.5275 -16.5275 -16.5082 -16.5082 -16.5069 -16.5069 -12.3024 -12.3024 -1.7225 -1.7225 -0.7891 -0.7891 -0.5437 -0.5437 -0.2478 -0.2478 0.8849 0.8849 1.0113 1.0113 2.0615 2.0615 2.3573 2.3573 2.3776 2.3776 2.7936 2.7936 2.7941 2.7941 2.9037 2.9037 6.1774 6.1774 6.2209 6.2209 6.3439 6.3439 7.0371 7.0371 7.6454 7.6454 11.8627 11.8627 12.8673 12.8673 k = 0.5000 0.5000 0.2568 ( 6624 PWs) bands (ev): -16.5256 -16.5256 -16.5078 -16.5078 -16.5065 -16.5065 -12.2995 -12.2995 -1.7437 -1.7437 -0.8122 -0.8122 -0.5933 -0.5933 -0.2659 -0.2659 0.8851 0.8851 0.9982 0.9982 2.0970 2.0970 2.4009 2.4009 2.4166 2.4166 2.7942 2.7942 2.7957 2.7957 2.8999 2.8999 6.1875 6.1875 6.2294 6.2294 6.3459 6.3459 7.0879 7.0879 7.6454 7.6454 11.8625 11.8625 12.7706 12.7706 k = 0.5000 0.5000 0.2703 ( 6624 PWs) bands (ev): -16.5236 -16.5236 -16.5075 -16.5075 -16.5061 -16.5061 -12.2967 -12.2967 -1.7647 -1.7647 -0.8347 -0.8347 -0.6407 -0.6407 -0.2840 -0.2840 0.8854 0.8854 0.9859 0.9859 2.1301 2.1301 2.4440 2.4440 2.4550 2.4550 2.7949 2.7949 2.7979 2.7979 2.8962 2.8962 6.1975 6.1975 6.2376 6.2376 6.3480 6.3480 7.1383 7.1383 7.6454 7.6454 11.8623 11.8623 12.6778 12.6778 k = 0.5000 0.5000 0.2838 ( 6616 PWs) bands (ev): -16.5217 -16.5217 -16.5071 -16.5071 -16.5058 -16.5058 -12.2938 -12.2938 -1.7854 -1.7854 -0.8566 -0.8566 -0.6858 -0.6858 -0.3022 -0.3022 0.8856 0.8856 0.9742 0.9742 2.1608 2.1608 2.4861 2.4861 2.4925 2.4925 2.7955 2.7955 2.8008 2.8008 2.8928 2.8928 6.2074 6.2074 6.2456 6.2456 6.3504 6.3504 7.1880 7.1880 7.6454 7.6454 11.8621 11.8621 12.5892 12.5892 k = 0.5000 0.5000 0.2973 ( 6616 PWs) bands (ev): -16.5198 -16.5198 -16.5068 -16.5068 -16.5054 -16.5054 -12.2910 -12.2910 -1.8056 -1.8056 -0.8776 -0.8776 -0.7285 -0.7285 -0.3203 -0.3203 0.8858 0.8858 0.9633 0.9633 2.1892 2.1892 2.5267 2.5267 2.5288 2.5288 2.7961 2.7961 2.8043 2.8043 2.8897 2.8897 6.2172 6.2172 6.2532 6.2532 6.3531 6.3531 7.2364 7.2364 7.6455 7.6455 11.8619 11.8619 12.5048 12.5048 k = 0.5000 0.5000 0.3108 ( 6624 PWs) bands (ev): -16.5179 -16.5179 -16.5064 -16.5064 -16.5051 -16.5051 -12.2883 -12.2883 -1.8252 -1.8252 -0.8978 -0.8978 -0.7687 -0.7687 -0.3380 -0.3380 0.8861 0.8861 0.9531 0.9531 2.2154 2.2154 2.5636 2.5636 2.5656 2.5656 2.7968 2.7968 2.8087 2.8087 2.8869 2.8869 6.2268 6.2268 6.2603 6.2603 6.3559 6.3559 7.2834 7.2834 7.6455 7.6455 11.8617 11.8617 12.4250 12.4250 k = 0.5000 0.5000 0.3243 ( 6632 PWs) bands (ev): -16.5161 -16.5161 -16.5061 -16.5061 -16.5048 -16.5048 -12.2857 -12.2857 -1.8441 -1.8441 -0.9169 -0.9169 -0.8063 -0.8063 -0.3552 -0.3552 0.8863 0.8863 0.9438 0.9438 2.2393 2.2393 2.5967 2.5967 2.6022 2.6022 2.7974 2.7974 2.8139 2.8139 2.8846 2.8846 6.2360 6.2360 6.2669 6.2669 6.3590 6.3590 7.3287 7.3287 7.6455 7.6455 11.8615 11.8615 12.3497 12.3497 k = 0.5000 0.5000 0.3378 ( 6628 PWs) bands (ev): -16.5144 -16.5144 -16.5058 -16.5058 -16.5044 -16.5044 -12.2831 -12.2831 -1.8621 -1.8621 -0.9350 -0.9350 -0.8412 -0.8412 -0.3719 -0.3719 0.8865 0.8865 0.9352 0.9352 2.2611 2.2611 2.6277 2.6277 2.6363 2.6363 2.7982 2.7982 2.8201 2.8201 2.8829 2.8829 6.2449 6.2449 6.2729 6.2729 6.3624 6.3624 7.3719 7.3719 7.6455 7.6455 11.8612 11.8612 12.2792 12.2792 k = 0.5000 0.5000 0.3514 ( 6644 PWs) bands (ev): -16.5128 -16.5128 -16.5055 -16.5055 -16.5041 -16.5041 -12.2807 -12.2807 -1.8792 -1.8792 -0.9519 -0.9519 -0.8735 -0.8735 -0.3878 -0.3878 0.8867 0.8867 0.9273 0.9273 2.2807 2.2807 2.6563 2.6563 2.6675 2.6675 2.7989 2.7989 2.8271 2.8271 2.8818 2.8818 6.2534 6.2534 6.2783 6.2783 6.3659 6.3659 7.4127 7.4127 7.6455 7.6455 11.8610 11.8610 12.2137 12.2137 k = 0.5000 0.5000 0.3649 ( 6652 PWs) bands (ev): -16.5113 -16.5113 -16.5052 -16.5052 -16.5039 -16.5039 -12.2785 -12.2785 -1.8952 -1.8952 -0.9675 -0.9675 -0.9031 -0.9031 -0.4028 -0.4028 0.8868 0.8868 0.9202 0.9202 2.2982 2.2982 2.6821 2.6821 2.6956 2.6956 2.7997 2.7997 2.8352 2.8352 2.8816 2.8816 6.2613 6.2613 6.2831 6.2831 6.3695 6.3695 7.4509 7.4509 7.6455 7.6455 11.8608 11.8608 12.1533 12.1533 k = 0.5000 0.5000 0.3784 ( 6656 PWs) bands (ev): -16.5099 -16.5099 -16.5049 -16.5049 -16.5036 -16.5036 -12.2764 -12.2764 -1.9100 -1.9100 -0.9819 -0.9819 -0.9300 -0.9300 -0.4168 -0.4168 0.8870 0.8870 0.9139 0.9139 2.3137 2.3137 2.7050 2.7050 2.7202 2.7202 2.8006 2.8006 2.8442 2.8442 2.8824 2.8824 6.2687 6.2687 6.2872 6.2872 6.3732 6.3732 7.4863 7.4863 7.6456 7.6456 11.8605 11.8605 12.0982 12.0982 k = 0.5000 0.5000 0.3919 ( 6648 PWs) bands (ev): -16.5087 -16.5087 -16.5046 -16.5046 -16.5034 -16.5034 -12.2745 -12.2745 -1.9235 -1.9235 -0.9949 -0.9949 -0.9540 -0.9540 -0.4296 -0.4296 0.8872 0.8872 0.9083 0.9083 2.3273 2.3273 2.7245 2.7245 2.7413 2.7413 2.8015 2.8015 2.8541 2.8541 2.8843 2.8843 6.2756 6.2756 6.2908 6.2908 6.3768 6.3768 7.5186 7.5186 7.6456 7.6456 11.8603 11.8603 12.0484 12.0484 k = 0.5000 0.5000 0.4054 ( 6656 PWs) bands (ev): -16.5076 -16.5076 -16.5043 -16.5043 -16.5032 -16.5032 -12.2727 -12.2727 -1.9357 -1.9357 -1.0064 -1.0064 -0.9753 -0.9753 -0.4412 -0.4412 0.8873 0.8873 0.9034 0.9034 2.3389 2.3389 2.7404 2.7404 2.7588 2.7588 2.8025 2.8025 2.8646 2.8646 2.8873 2.8873 6.2817 6.2817 6.2938 6.2938 6.3803 6.3803 7.5476 7.5476 7.6456 7.6456 11.8601 11.8601 12.0042 12.0042 k = 0.5000 0.5000 0.4189 ( 6656 PWs) bands (ev): -16.5067 -16.5067 -16.5040 -16.5040 -16.5030 -16.5030 -12.2712 -12.2712 -1.9464 -1.9464 -1.0165 -1.0165 -0.9937 -0.9937 -0.4514 -0.4514 0.8874 0.8874 0.8992 0.8992 2.3488 2.3488 2.7530 2.7530 2.7731 2.7731 2.8036 2.8036 2.8751 2.8751 2.8914 2.8914 6.2871 6.2871 6.2963 6.2963 6.3836 6.3836 7.5731 7.5731 7.6456 7.6456 11.8599 11.8599 11.9656 11.9656 k = 0.5000 0.5000 0.4324 ( 6672 PWs) bands (ev): -16.5060 -16.5060 -16.5036 -16.5036 -16.5028 -16.5028 -12.2699 -12.2699 -1.9555 -1.9555 -1.0251 -1.0251 -1.0094 -1.0094 -0.4603 -0.4603 0.8875 0.8875 0.8957 0.8957 2.3569 2.3569 2.7623 2.7623 2.7844 2.7844 2.8047 2.8047 2.8852 2.8852 2.8961 2.8961 6.2918 6.2918 6.2984 6.2984 6.3865 6.3865 7.5949 7.5949 7.6456 7.6456 11.8597 11.8597 11.9327 11.9327 k = 0.5000 0.5000 0.4459 ( 6696 PWs) bands (ev): -16.5054 -16.5054 -16.5033 -16.5033 -16.5027 -16.5027 -12.2688 -12.2688 -1.9631 -1.9631 -1.0322 -1.0322 -1.0222 -1.0222 -0.4676 -0.4676 0.8876 0.8876 0.8928 0.8928 2.3635 2.3635 2.7689 2.7689 2.7932 2.7932 2.8057 2.8057 2.8943 2.8943 2.9010 2.9010 6.2957 6.2957 6.3000 6.3000 6.3890 6.3890 7.6130 7.6130 7.6456 7.6456 11.8595 11.8595 11.9057 11.9057 k = 0.5000 0.5000 0.4595 ( 6696 PWs) bands (ev): -16.5051 -16.5051 -16.5029 -16.5029 -16.5026 -16.5026 -12.2679 -12.2679 -1.9691 -1.9691 -1.0378 -1.0378 -1.0321 -1.0321 -0.4733 -0.4733 0.8877 0.8877 0.8906 0.8906 2.3685 2.3685 2.7734 2.7734 2.7997 2.7997 2.8065 2.8065 2.9018 2.9018 2.9054 2.9054 6.2987 6.2987 6.3012 6.3012 6.3910 6.3910 7.6272 7.6272 7.6456 7.6456 11.8593 11.8593 11.8846 11.8846 k = 0.5000 0.5000 0.4730 ( 6704 PWs) bands (ev): -16.5049 -16.5049 -16.5027 -16.5027 -16.5025 -16.5025 -12.2673 -12.2673 -1.9734 -1.9734 -1.0417 -1.0417 -1.0392 -1.0392 -0.4775 -0.4775 0.8877 0.8877 0.8890 0.8890 2.3720 2.3720 2.7763 2.7763 2.8042 2.8042 2.8071 2.8071 2.9075 2.9075 2.9090 2.9090 6.3009 6.3009 6.3020 6.3020 6.3925 6.3925 7.6374 7.6374 7.6456 7.6456 11.8589 11.8589 11.8695 11.8695 k = 0.5000 0.5000 0.4865 ( 6704 PWs) bands (ev): -16.5048 -16.5048 -16.5025 -16.5025 -16.5024 -16.5024 -12.2669 -12.2669 -1.9760 -1.9760 -1.0441 -1.0441 -1.0435 -1.0435 -0.4800 -0.4800 0.8878 0.8878 0.8881 0.8881 2.3741 2.3741 2.7778 2.7778 2.8068 2.8068 2.8075 2.8075 2.9110 2.9110 2.9113 2.9113 6.3023 6.3023 6.3025 6.3025 6.3934 6.3934 7.6436 7.6436 7.6456 7.6456 11.8582 11.8582 11.8604 11.8604 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -16.5047 -16.5047 -16.5024 -16.5024 -16.5024 -16.5024 -12.2668 -12.2668 -1.9768 -1.9768 -1.0449 -1.0449 -1.0449 -1.0449 -0.4808 -0.4808 0.8878 0.8878 0.8878 0.8878 2.3748 2.3748 2.7783 2.7783 2.8077 2.8077 2.8077 2.8077 2.9121 2.9121 2.9121 2.9121 6.3027 6.3027 6.3027 6.3027 6.3937 6.3937 7.6456 7.6456 7.6456 7.6456 11.8574 11.8574 11.8574 11.8574 Writing output data file CsFeF3.save init_run : 0.52s CPU 0.93s WALL ( 1 calls) electrons : 149.85s CPU 152.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 149.84s CPU 152.74s 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 : 0.11s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 284 calls) cegterg : 137.91s CPU 139.55s WALL ( 491 calls) Called by sum_band: Called by *egterg: h_psi : 81.22s CPU 82.68s WALL ( 7753 calls) s_psi : 3.43s CPU 3.32s WALL ( 7753 calls) g_psi : 0.24s CPU 0.28s WALL ( 6978 calls) cdiaghg : 43.00s CPU 43.55s WALL ( 7262 calls) cegterg:over : 6.24s CPU 6.23s WALL ( 6978 calls) cegterg:upda : 6.29s CPU 6.43s WALL ( 6978 calls) cegterg:last : 2.67s CPU 2.67s WALL ( 1059 calls) cdiaghg:chol : 2.48s CPU 2.50s WALL ( 7262 calls) cdiaghg:inve : 1.65s CPU 1.62s WALL ( 7262 calls) cdiaghg:para : 2.30s CPU 2.39s WALL ( 14524 calls) Called by h_psi: h_psi:vloc : 69.40s CPU 70.54s WALL ( 7753 calls) h_psi:vnl : 11.58s CPU 11.85s WALL ( 7753 calls) add_vuspsi : 6.20s CPU 6.59s WALL ( 7753 calls) General routines calbec : 5.36s CPU 5.23s WALL ( 7753 calls) fft : 0.01s CPU 0.00s WALL ( 15 calls) fftw : 65.50s CPU 66.61s WALL ( 615300 calls) davcio : 0.19s CPU 0.26s WALL ( 568 calls) Parallel routines fft_scatter : 23.83s CPU 24.27s WALL ( 615315 calls) PWSCF : 2m46.74s CPU 3m10.99s WALL This run was terminated on: 17:35:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=