Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:25 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: ./CsSnCl3.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 76 21 3020 3020 447 Max 77 77 22 3025 3025 450 Sum 2749 2749 777 108767 108767 16135 bravais-lattice index = 14 lattice parameter (alat) = 10.4011 a.u. unit-cell volume = 1125.2053 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 10.401052 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 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= 225 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048781 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 Dense grid: 108767 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 772, 52) NL pseudopotentials 1.17 Mb ( 386, 198) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3022) G-vector shells 0.00 Mb ( 578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 772, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.31 Mb ( 198, 2, 52) The potential is recalculated from file : ./CsSnCl3.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 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 6.0 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.4 secs Computing kpt #: 5 total cpu time spent up to now is 10.9 secs Computing kpt #: 6 total cpu time spent up to now is 12.3 secs Computing kpt #: 7 total cpu time spent up to now is 14.7 secs Computing kpt #: 8 total cpu time spent up to now is 16.5 secs Computing kpt #: 9 total cpu time spent up to now is 17.6 secs Computing kpt #: 10 total cpu time spent up to now is 18.7 secs Computing kpt #: 11 total cpu time spent up to now is 19.8 secs Computing kpt #: 12 total cpu time spent up to now is 21.0 secs Computing kpt #: 13 total cpu time spent up to now is 22.1 secs Computing kpt #: 14 total cpu time spent up to now is 23.2 secs Computing kpt #: 15 total cpu time spent up to now is 24.3 secs Computing kpt #: 16 total cpu time spent up to now is 25.4 secs Computing kpt #: 17 total cpu time spent up to now is 26.5 secs Computing kpt #: 18 total cpu time spent up to now is 27.7 secs Computing kpt #: 19 total cpu time spent up to now is 28.8 secs Computing kpt #: 20 total cpu time spent up to now is 30.0 secs Computing kpt #: 21 total cpu time spent up to now is 31.1 secs Computing kpt #: 22 total cpu time spent up to now is 32.3 secs Computing kpt #: 23 total cpu time spent up to now is 33.5 secs Computing kpt #: 24 total cpu time spent up to now is 34.6 secs Computing kpt #: 25 total cpu time spent up to now is 35.7 secs Computing kpt #: 26 total cpu time spent up to now is 36.8 secs Computing kpt #: 27 total cpu time spent up to now is 38.0 secs Computing kpt #: 28 total cpu time spent up to now is 39.1 secs Computing kpt #: 29 total cpu time spent up to now is 40.2 secs Computing kpt #: 30 total cpu time spent up to now is 41.3 secs Computing kpt #: 31 total cpu time spent up to now is 42.4 secs Computing kpt #: 32 total cpu time spent up to now is 43.5 secs Computing kpt #: 33 total cpu time spent up to now is 44.6 secs Computing kpt #: 34 total cpu time spent up to now is 45.8 secs Computing kpt #: 35 total cpu time spent up to now is 46.9 secs Computing kpt #: 36 total cpu time spent up to now is 48.1 secs Computing kpt #: 37 total cpu time spent up to now is 49.2 secs Computing kpt #: 38 total cpu time spent up to now is 50.3 secs Computing kpt #: 39 total cpu time spent up to now is 51.5 secs Computing kpt #: 40 total cpu time spent up to now is 52.6 secs Computing kpt #: 41 total cpu time spent up to now is 53.7 secs Computing kpt #: 42 total cpu time spent up to now is 54.7 secs Computing kpt #: 43 total cpu time spent up to now is 55.8 secs Computing kpt #: 44 total cpu time spent up to now is 56.8 secs Computing kpt #: 45 total cpu time spent up to now is 57.9 secs Computing kpt #: 46 total cpu time spent up to now is 58.9 secs Computing kpt #: 47 total cpu time spent up to now is 60.0 secs Computing kpt #: 48 total cpu time spent up to now is 61.1 secs Computing kpt #: 49 total cpu time spent up to now is 62.5 secs Computing kpt #: 50 total cpu time spent up to now is 64.0 secs Computing kpt #: 51 total cpu time spent up to now is 65.2 secs Computing kpt #: 52 total cpu time spent up to now is 66.3 secs Computing kpt #: 53 total cpu time spent up to now is 67.5 secs Computing kpt #: 54 total cpu time spent up to now is 68.6 secs Computing kpt #: 55 total cpu time spent up to now is 69.8 secs Computing kpt #: 56 total cpu time spent up to now is 70.9 secs Computing kpt #: 57 total cpu time spent up to now is 72.0 secs Computing kpt #: 58 total cpu time spent up to now is 73.0 secs Computing kpt #: 59 total cpu time spent up to now is 74.1 secs Computing kpt #: 60 total cpu time spent up to now is 75.2 secs Computing kpt #: 61 total cpu time spent up to now is 76.3 secs Computing kpt #: 62 total cpu time spent up to now is 77.4 secs Computing kpt #: 63 total cpu time spent up to now is 78.5 secs Computing kpt #: 64 total cpu time spent up to now is 79.6 secs Computing kpt #: 65 total cpu time spent up to now is 80.7 secs Computing kpt #: 66 total cpu time spent up to now is 81.8 secs Computing kpt #: 67 total cpu time spent up to now is 82.9 secs Computing kpt #: 68 total cpu time spent up to now is 84.0 secs Computing kpt #: 69 total cpu time spent up to now is 85.1 secs Computing kpt #: 70 total cpu time spent up to now is 86.2 secs Computing kpt #: 71 total cpu time spent up to now is 87.3 secs Computing kpt #: 72 total cpu time spent up to now is 88.5 secs Computing kpt #: 73 total cpu time spent up to now is 89.6 secs Computing kpt #: 74 total cpu time spent up to now is 90.7 secs Computing kpt #: 75 total cpu time spent up to now is 91.8 secs Computing kpt #: 76 total cpu time spent up to now is 92.9 secs Computing kpt #: 77 total cpu time spent up to now is 94.0 secs Computing kpt #: 78 total cpu time spent up to now is 95.2 secs Computing kpt #: 79 total cpu time spent up to now is 96.3 secs Computing kpt #: 80 total cpu time spent up to now is 97.4 secs Computing kpt #: 81 total cpu time spent up to now is 98.5 secs Computing kpt #: 82 total cpu time spent up to now is 99.6 secs Computing kpt #: 83 total cpu time spent up to now is 100.7 secs Computing kpt #: 84 total cpu time spent up to now is 101.8 secs Computing kpt #: 85 total cpu time spent up to now is 103.0 secs Computing kpt #: 86 total cpu time spent up to now is 104.1 secs Computing kpt #: 87 total cpu time spent up to now is 105.2 secs Computing kpt #: 88 total cpu time spent up to now is 106.4 secs Computing kpt #: 89 total cpu time spent up to now is 107.6 secs Computing kpt #: 90 total cpu time spent up to now is 108.7 secs Computing kpt #: 91 total cpu time spent up to now is 109.9 secs Computing kpt #: 92 total cpu time spent up to now is 111.2 secs Computing kpt #: 93 total cpu time spent up to now is 112.4 secs Computing kpt #: 94 total cpu time spent up to now is 113.9 secs Computing kpt #: 95 total cpu time spent up to now is 115.7 secs Computing kpt #: 96 total cpu time spent up to now is 117.2 secs Computing kpt #: 97 total cpu time spent up to now is 119.2 secs Computing kpt #: 98 total cpu time spent up to now is 121.6 secs Computing kpt #: 99 total cpu time spent up to now is 124.1 secs Computing kpt #: 100 total cpu time spent up to now is 126.0 secs Computing kpt #: 101 total cpu time spent up to now is 127.2 secs Computing kpt #: 102 total cpu time spent up to now is 128.3 secs Computing kpt #: 103 total cpu time spent up to now is 129.4 secs Computing kpt #: 104 total cpu time spent up to now is 130.5 secs Computing kpt #: 105 total cpu time spent up to now is 132.5 secs Computing kpt #: 106 total cpu time spent up to now is 134.5 secs Computing kpt #: 107 total cpu time spent up to now is 136.2 secs Computing kpt #: 108 total cpu time spent up to now is 138.0 secs Computing kpt #: 109 total cpu time spent up to now is 139.4 secs Computing kpt #: 110 total cpu time spent up to now is 140.8 secs Computing kpt #: 111 total cpu time spent up to now is 142.2 secs Computing kpt #: 112 total cpu time spent up to now is 143.3 secs Computing kpt #: 113 total cpu time spent up to now is 144.4 secs Computing kpt #: 114 total cpu time spent up to now is 145.6 secs Computing kpt #: 115 total cpu time spent up to now is 146.9 secs Computing kpt #: 116 total cpu time spent up to now is 148.2 secs Computing kpt #: 117 total cpu time spent up to now is 149.4 secs Computing kpt #: 118 total cpu time spent up to now is 150.5 secs Computing kpt #: 119 total cpu time spent up to now is 151.6 secs Computing kpt #: 120 total cpu time spent up to now is 152.7 secs Computing kpt #: 121 total cpu time spent up to now is 153.9 secs Computing kpt #: 122 total cpu time spent up to now is 155.0 secs Computing kpt #: 123 total cpu time spent up to now is 156.1 secs Computing kpt #: 124 total cpu time spent up to now is 157.2 secs Computing kpt #: 125 total cpu time spent up to now is 158.2 secs Computing kpt #: 126 total cpu time spent up to now is 159.3 secs Computing kpt #: 127 total cpu time spent up to now is 160.3 secs Computing kpt #: 128 total cpu time spent up to now is 161.3 secs Computing kpt #: 129 total cpu time spent up to now is 162.2 secs Computing kpt #: 130 total cpu time spent up to now is 163.1 secs Computing kpt #: 131 total cpu time spent up to now is 164.0 secs Computing kpt #: 132 total cpu time spent up to now is 164.8 secs Computing kpt #: 133 total cpu time spent up to now is 165.7 secs Computing kpt #: 134 total cpu time spent up to now is 166.6 secs Computing kpt #: 135 total cpu time spent up to now is 167.5 secs Computing kpt #: 136 total cpu time spent up to now is 168.5 secs Computing kpt #: 137 total cpu time spent up to now is 169.4 secs Computing kpt #: 138 total cpu time spent up to now is 170.4 secs Computing kpt #: 139 total cpu time spent up to now is 171.5 secs Computing kpt #: 140 total cpu time spent up to now is 172.5 secs Computing kpt #: 141 total cpu time spent up to now is 173.5 secs Computing kpt #: 142 total cpu time spent up to now is 174.6 secs Computing kpt #: 143 total cpu time spent up to now is 175.7 secs Computing kpt #: 144 total cpu time spent up to now is 176.8 secs Computing kpt #: 145 total cpu time spent up to now is 177.9 secs Computing kpt #: 146 total cpu time spent up to now is 179.2 secs Computing kpt #: 147 total cpu time spent up to now is 180.6 secs Computing kpt #: 148 total cpu time spent up to now is 182.1 secs Computing kpt #: 149 total cpu time spent up to now is 183.5 secs Computing kpt #: 150 total cpu time spent up to now is 185.1 secs Computing kpt #: 151 total cpu time spent up to now is 186.5 secs Computing kpt #: 152 total cpu time spent up to now is 187.6 secs Computing kpt #: 153 total cpu time spent up to now is 188.5 secs Computing kpt #: 154 total cpu time spent up to now is 189.4 secs Computing kpt #: 155 total cpu time spent up to now is 190.5 secs Computing kpt #: 156 total cpu time spent up to now is 191.8 secs Computing kpt #: 157 total cpu time spent up to now is 193.3 secs Computing kpt #: 158 total cpu time spent up to now is 194.7 secs Computing kpt #: 159 total cpu time spent up to now is 196.2 secs Computing kpt #: 160 total cpu time spent up to now is 197.6 secs Computing kpt #: 161 total cpu time spent up to now is 199.1 secs Computing kpt #: 162 total cpu time spent up to now is 200.5 secs Computing kpt #: 163 total cpu time spent up to now is 201.6 secs Computing kpt #: 164 total cpu time spent up to now is 202.7 secs Computing kpt #: 165 total cpu time spent up to now is 203.8 secs Computing kpt #: 166 total cpu time spent up to now is 204.9 secs Computing kpt #: 167 total cpu time spent up to now is 205.9 secs Computing kpt #: 168 total cpu time spent up to now is 206.9 secs Computing kpt #: 169 total cpu time spent up to now is 207.9 secs Computing kpt #: 170 total cpu time spent up to now is 208.9 secs Computing kpt #: 171 total cpu time spent up to now is 209.9 secs Computing kpt #: 172 total cpu time spent up to now is 211.0 secs Computing kpt #: 173 total cpu time spent up to now is 212.0 secs Computing kpt #: 174 total cpu time spent up to now is 213.0 secs Computing kpt #: 175 total cpu time spent up to now is 214.0 secs Computing kpt #: 176 total cpu time spent up to now is 215.1 secs Computing kpt #: 177 total cpu time spent up to now is 216.1 secs Computing kpt #: 178 total cpu time spent up to now is 217.2 secs Computing kpt #: 179 total cpu time spent up to now is 218.2 secs Computing kpt #: 180 total cpu time spent up to now is 219.2 secs Computing kpt #: 181 total cpu time spent up to now is 220.3 secs Computing kpt #: 182 total cpu time spent up to now is 221.3 secs Computing kpt #: 183 total cpu time spent up to now is 222.3 secs Computing kpt #: 184 total cpu time spent up to now is 223.3 secs Computing kpt #: 185 total cpu time spent up to now is 224.4 secs Computing kpt #: 186 total cpu time spent up to now is 225.4 secs Computing kpt #: 187 total cpu time spent up to now is 226.5 secs Computing kpt #: 188 total cpu time spent up to now is 227.7 secs Computing kpt #: 189 total cpu time spent up to now is 228.8 secs Computing kpt #: 190 total cpu time spent up to now is 230.0 secs Computing kpt #: 191 total cpu time spent up to now is 231.0 secs Computing kpt #: 192 total cpu time spent up to now is 232.1 secs Computing kpt #: 193 total cpu time spent up to now is 233.2 secs Computing kpt #: 194 total cpu time spent up to now is 234.3 secs Computing kpt #: 195 total cpu time spent up to now is 235.4 secs Computing kpt #: 196 total cpu time spent up to now is 236.4 secs Computing kpt #: 197 total cpu time spent up to now is 237.5 secs Computing kpt #: 198 total cpu time spent up to now is 238.6 secs Computing kpt #: 199 total cpu time spent up to now is 239.6 secs Computing kpt #: 200 total cpu time spent up to now is 240.7 secs Computing kpt #: 201 total cpu time spent up to now is 241.8 secs Computing kpt #: 202 total cpu time spent up to now is 242.9 secs Computing kpt #: 203 total cpu time spent up to now is 243.9 secs Computing kpt #: 204 total cpu time spent up to now is 245.0 secs Computing kpt #: 205 total cpu time spent up to now is 246.1 secs Computing kpt #: 206 total cpu time spent up to now is 247.2 secs Computing kpt #: 207 total cpu time spent up to now is 248.4 secs Computing kpt #: 208 total cpu time spent up to now is 249.7 secs Computing kpt #: 209 total cpu time spent up to now is 251.0 secs Computing kpt #: 210 total cpu time spent up to now is 252.3 secs Computing kpt #: 211 total cpu time spent up to now is 253.7 secs Computing kpt #: 212 total cpu time spent up to now is 255.0 secs Computing kpt #: 213 total cpu time spent up to now is 256.5 secs Computing kpt #: 214 total cpu time spent up to now is 258.0 secs Computing kpt #: 215 total cpu time spent up to now is 259.5 secs Computing kpt #: 216 total cpu time spent up to now is 261.9 secs Computing kpt #: 217 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 264.3 secs Computing kpt #: 218 total cpu time spent up to now is 265.4 secs Computing kpt #: 219 total cpu time spent up to now is 266.4 secs Computing kpt #: 220 total cpu time spent up to now is 267.4 secs Computing kpt #: 221 total cpu time spent up to now is 268.3 secs Computing kpt #: 222 total cpu time spent up to now is 269.3 secs Computing kpt #: 223 total cpu time spent up to now is 270.2 secs Computing kpt #: 224 total cpu time spent up to now is 271.2 secs Computing kpt #: 225 total cpu time spent up to now is 272.1 secs ethr = 2.27E-08, avg # of iterations = 35.1 total cpu time spent up to now is 272.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8569 -10.8569 -10.2071 -10.2071 -10.2071 -10.2071 -4.3291 -4.3291 -2.9010 -2.9010 -2.9010 -2.9010 -0.5377 -0.5377 -0.5100 -0.5100 -0.4178 -0.4178 -0.4178 -0.4178 1.6766 1.6766 1.6766 1.6766 1.7347 1.7347 1.7483 1.7483 1.9047 1.9047 1.9047 1.9047 8.0154 8.0154 8.5796 8.5796 8.5796 8.5796 9.3814 9.3814 k = 0.0000 0.0172-0.0000 ( 13581 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8566 -10.8566 -10.2076 -10.2076 -10.2071 -10.2071 -4.3291 -4.3291 -2.9009 -2.9009 -2.9009 -2.9009 -0.6014 -0.6014 -0.5009 -0.5009 -0.4177 -0.4177 -0.3609 -0.3609 1.6762 1.6762 1.6763 1.6763 1.7343 1.7343 1.7482 1.7482 1.9043 1.9043 1.9047 1.9047 8.0186 8.0186 8.5819 8.5819 8.5820 8.5820 9.3830 9.3831 k = 0.0000 0.0345-0.0000 ( 13573 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2920 -16.2920 -16.2632 -16.2632 -15.5782 -15.5782 -10.8556 -10.8556 -10.2092 -10.2092 -10.2071 -10.2071 -4.3289 -4.3289 -2.9005 -2.9005 -2.9005 -2.9005 -0.6942 -0.6942 -0.4985 -0.4985 -0.4173 -0.4173 -0.2638 -0.2638 1.6750 1.6750 1.6752 1.6752 1.7331 1.7331 1.7479 1.7479 1.9029 1.9029 1.9049 1.9049 8.0282 8.0282 8.5889 8.5889 8.5890 8.5890 9.3878 9.3879 k = 0.0000 0.0517-0.0000 ( 13561 PWs) bands (ev): -17.3156 -17.3156 -17.3155 -17.3155 -16.2921 -16.2921 -16.2919 -16.2919 -16.2632 -16.2632 -15.5781 -15.5781 -10.8540 -10.8540 -10.2118 -10.2118 -10.2070 -10.2070 -4.3285 -4.3285 -2.8999 -2.8999 -2.8998 -2.8998 -0.7887 -0.7887 -0.4971 -0.4971 -0.4167 -0.4167 -0.1598 -0.1598 1.6730 1.6730 1.6734 1.6734 1.7311 1.7311 1.7473 1.7473 1.9006 1.9006 1.9053 1.9053 8.0440 8.0440 8.6005 8.6005 8.6006 8.6006 9.3944 9.3957 k = 0.0000 0.0690-0.0000 ( 13565 PWs) bands (ev): -17.3156 -17.3156 -17.3154 -17.3154 -16.2921 -16.2921 -16.2917 -16.2917 -16.2632 -16.2632 -15.5780 -15.5780 -10.8517 -10.8517 -10.2154 -10.2154 -10.2070 -10.2070 -4.3281 -4.3281 -2.8990 -2.8990 -2.8988 -2.8988 -0.8818 -0.8818 -0.4955 -0.4955 -0.4159 -0.4159 -0.0533 -0.0533 1.6702 1.6702 1.6709 1.6709 1.7284 1.7284 1.7467 1.7467 1.8974 1.8974 1.9063 1.9063 8.0659 8.0659 8.6167 8.6167 8.6168 8.6168 9.4032 9.4065 k = 0.0000 0.0862-0.0000 ( 13577 PWs) bands (ev): -17.3156 -17.3156 -17.3153 -17.3153 -16.2921 -16.2921 -16.2915 -16.2915 -16.2632 -16.2632 -15.5779 -15.5779 -10.8488 -10.8488 -10.2200 -10.2200 -10.2069 -10.2069 -4.3275 -4.3275 -2.8979 -2.8979 -2.8975 -2.8975 -0.9725 -0.9725 -0.4937 -0.4937 -0.4148 -0.4148 0.0540 0.0540 1.6666 1.6666 1.6678 1.6678 1.7251 1.7251 1.7461 1.7461 1.8934 1.8934 1.9082 1.9082 8.0936 8.0936 8.6374 8.6374 8.6375 8.6375 9.4147 9.4196 k = 0.0000 0.1034-0.0000 ( 13569 PWs) bands (ev): -17.3156 -17.3156 -17.3152 -17.3152 -16.2921 -16.2921 -16.2912 -16.2912 -16.2632 -16.2632 -15.5778 -15.5778 -10.8452 -10.8452 -10.2256 -10.2256 -10.2068 -10.2068 -4.3268 -4.3268 -2.8965 -2.8965 -2.8960 -2.8960 -1.0603 -1.0603 -0.4915 -0.4915 -0.4135 -0.4135 0.1611 0.1611 1.6622 1.6622 1.6640 1.6640 1.7210 1.7210 1.7454 1.7454 1.8886 1.8886 1.9115 1.9115 8.1270 8.1270 8.6623 8.6623 8.6630 8.6630 9.4285 9.4285 k = 0.0000 0.1207-0.0000 ( 13561 PWs) bands (ev): -17.3156 -17.3156 -17.3150 -17.3150 -16.2921 -16.2921 -16.2909 -16.2909 -16.2632 -16.2632 -15.5776 -15.5776 -10.8411 -10.8411 -10.2321 -10.2321 -10.2067 -10.2067 -4.3261 -4.3261 -2.8949 -2.8949 -2.8943 -2.8943 -1.1451 -1.1451 -0.4890 -0.4890 -0.4121 -0.4121 0.2671 0.2671 1.6571 1.6571 1.6597 1.6597 1.7164 1.7164 1.7448 1.7448 1.8830 1.8830 1.9172 1.9172 8.1655 8.1655 8.6913 8.6913 8.6932 8.6932 9.4443 9.4443 k = 0.0000 0.1379-0.0000 ( 13541 PWs) bands (ev): -17.3156 -17.3156 -17.3149 -17.3149 -16.2921 -16.2921 -16.2905 -16.2905 -16.2632 -16.2632 -15.5774 -15.5774 -10.8363 -10.8363 -10.2395 -10.2395 -10.2066 -10.2066 -4.3252 -4.3252 -2.8932 -2.8932 -2.8924 -2.8924 -1.2267 -1.2267 -0.4862 -0.4862 -0.4104 -0.4104 0.3708 0.3708 1.6513 1.6513 1.6550 1.6550 1.7113 1.7113 1.7442 1.7442 1.8767 1.8767 1.9262 1.9262 8.2087 8.2087 8.7242 8.7242 8.7282 8.7282 9.4661 9.4662 k = 0.0000 0.1552-0.0000 ( 13557 PWs) bands (ev): -17.3156 -17.3156 -17.3147 -17.3147 -16.2921 -16.2921 -16.2902 -16.2902 -16.2632 -16.2632 -15.5771 -15.5771 -10.8309 -10.8309 -10.2478 -10.2478 -10.2064 -10.2064 -4.3242 -4.3242 -2.8912 -2.8912 -2.8902 -2.8902 -1.3049 -1.3049 -0.4832 -0.4832 -0.4086 -0.4086 0.4710 0.4710 1.6449 1.6449 1.6498 1.6498 1.7057 1.7057 1.7434 1.7434 1.8697 1.8697 1.9398 1.9398 8.2559 8.2559 8.7608 8.7608 8.7680 8.7680 9.4780 9.4780 k = 0.0000 0.1724-0.0000 ( 13549 PWs) bands (ev): -17.3156 -17.3156 -17.3145 -17.3145 -16.2921 -16.2921 -16.2898 -16.2898 -16.2632 -16.2632 -15.5769 -15.5769 -10.8249 -10.8249 -10.2569 -10.2569 -10.2063 -10.2063 -4.3232 -4.3232 -2.8891 -2.8891 -2.8879 -2.8879 -1.3797 -1.3797 -0.4799 -0.4799 -0.4067 -0.4067 0.5663 0.5663 1.6379 1.6379 1.6442 1.6442 1.6998 1.6998 1.7423 1.7423 1.8622 1.8622 1.9595 1.9595 8.3062 8.3062 8.8008 8.8008 8.8126 8.8126 9.4771 9.4771 k = 0.0000 0.1897-0.0000 ( 13541 PWs) bands (ev): -17.3156 -17.3156 -17.3143 -17.3143 -16.2921 -16.2921 -16.2893 -16.2893 -16.2632 -16.2632 -15.5767 -15.5767 -10.8183 -10.8183 -10.2667 -10.2667 -10.2062 -10.2062 -4.3221 -4.3221 -2.8869 -2.8869 -2.8855 -2.8855 -1.4509 -1.4509 -0.4764 -0.4764 -0.4046 -0.4046 0.6553 0.6553 1.6305 1.6305 1.6384 1.6384 1.6936 1.6936 1.7405 1.7405 1.8541 1.8541 1.9868 1.9868 8.3586 8.3586 8.8439 8.8439 8.8621 8.8621 9.4397 9.4397 k = 0.0000 0.2069-0.0000 ( 13550 PWs) bands (ev): -17.3156 -17.3156 -17.3141 -17.3141 -16.2921 -16.2921 -16.2889 -16.2889 -16.2633 -16.2633 -15.5764 -15.5764 -10.8112 -10.8112 -10.2772 -10.2772 -10.2060 -10.2060 -4.3210 -4.3210 -2.8846 -2.8846 -2.8829 -2.8829 -1.5186 -1.5186 -0.4727 -0.4727 -0.4025 -0.4025 0.7364 0.7364 1.6227 1.6227 1.6323 1.6323 1.6873 1.6873 1.7380 1.7380 1.8456 1.8456 2.0232 2.0232 8.4114 8.4114 8.8897 8.8897 8.9163 8.9163 9.3476 9.3476 k = 0.0000 0.2241-0.0000 ( 13550 PWs) bands (ev): -17.3156 -17.3156 -17.3139 -17.3139 -16.2921 -16.2921 -16.2884 -16.2884 -16.2633 -16.2633 -15.5761 -15.5761 -10.8036 -10.8036 -10.2884 -10.2884 -10.2059 -10.2059 -4.3198 -4.3198 -2.8822 -2.8822 -2.8803 -2.8803 -1.5825 -1.5825 -0.4689 -0.4689 -0.4003 -0.4003 0.8086 0.8086 1.6147 1.6147 1.6261 1.6261 1.6809 1.6809 1.7347 1.7347 1.8367 1.8367 2.0698 2.0698 8.4617 8.4617 8.9378 8.9378 8.9740 8.9740 9.2268 9.2268 k = 0.0000 0.2414-0.0000 ( 13570 PWs) bands (ev): -17.3156 -17.3156 -17.3136 -17.3136 -16.2921 -16.2921 -16.2879 -16.2879 -16.2633 -16.2633 -15.5758 -15.5758 -10.7955 -10.7955 -10.3001 -10.3001 -10.2057 -10.2057 -4.3186 -4.3186 -2.8798 -2.8798 -2.8776 -2.8776 -1.6427 -1.6427 -0.4650 -0.4650 -0.3981 -0.3981 0.8709 0.8709 1.6066 1.6066 1.6198 1.6198 1.6745 1.6745 1.7307 1.7307 1.8275 1.8275 2.1270 2.1270 8.5041 8.5041 8.9879 8.9879 9.0207 9.0207 9.1172 9.1172 k = 0.0000 0.2586-0.0000 ( 13570 PWs) bands (ev): -17.3156 -17.3156 -17.3134 -17.3134 -16.2921 -16.2921 -16.2875 -16.2875 -16.2633 -16.2633 -15.5756 -15.5756 -10.7869 -10.7869 -10.3123 -10.3123 -10.2056 -10.2056 -4.3174 -4.3174 -2.8773 -2.8773 -2.8749 -2.8749 -1.6992 -1.6992 -0.4610 -0.4610 -0.3959 -0.3959 0.9232 0.9232 1.5984 1.5984 1.6136 1.6136 1.6682 1.6682 1.7261 1.7261 1.8181 1.8181 2.1946 2.1946 8.5265 8.5265 8.9616 8.9616 9.0394 9.0394 9.1330 9.1330 k = 0.0000 0.2759-0.0000 ( 13574 PWs) bands (ev): -17.3157 -17.3157 -17.3132 -17.3132 -16.2921 -16.2921 -16.2870 -16.2870 -16.2633 -16.2633 -15.5753 -15.5753 -10.7779 -10.7779 -10.3249 -10.3249 -10.2054 -10.2054 -4.3163 -4.3163 -2.8749 -2.8749 -2.8722 -2.8722 -1.7519 -1.7519 -0.4571 -0.4571 -0.3937 -0.3937 0.9658 0.9658 1.5902 1.5902 1.6074 1.6074 1.6621 1.6621 1.7211 1.7211 1.8087 1.8087 2.2718 2.2718 8.5049 8.5049 8.8926 8.8926 9.0917 9.0917 9.2054 9.2054 k = 0.0000 0.2931-0.0000 ( 13590 PWs) bands (ev): -17.3157 -17.3157 -17.3130 -17.3130 -16.2921 -16.2921 -16.2865 -16.2865 -16.2633 -16.2633 -15.5750 -15.5750 -10.7685 -10.7685 -10.3378 -10.3378 -10.2052 -10.2052 -4.3151 -4.3151 -2.8725 -2.8725 -2.8695 -2.8695 -1.8007 -1.8007 -0.4532 -0.4532 -0.3915 -0.3915 0.9997 0.9997 1.5822 1.5822 1.6014 1.6014 1.6564 1.6564 1.7157 1.7157 1.7992 1.7992 2.3569 2.3569 8.4241 8.4241 8.8772 8.8772 9.1445 9.1445 9.2878 9.2878 k = 0.0000 0.3103-0.0000 ( 13606 PWs) bands (ev): -17.3157 -17.3157 -17.3127 -17.3127 -16.2921 -16.2921 -16.2861 -16.2861 -16.2633 -16.2633 -15.5747 -15.5747 -10.7589 -10.7589 -10.3508 -10.3508 -10.2051 -10.2051 -4.3140 -4.3140 -2.8701 -2.8701 -2.8669 -2.8669 -1.8457 -1.8457 -0.4494 -0.4494 -0.3894 -0.3894 1.0259 1.0259 1.5744 1.5744 1.5955 1.5955 1.6510 1.6510 1.7103 1.7103 1.7899 1.7899 2.4481 2.4481 8.3045 8.3045 8.8995 8.8995 9.1969 9.1969 9.3765 9.3765 k = 0.0000 0.3276-0.0000 ( 13622 PWs) bands (ev): -17.3157 -17.3157 -17.3125 -17.3125 -16.2921 -16.2921 -16.2856 -16.2856 -16.2634 -16.2634 -15.5745 -15.5745 -10.7491 -10.7491 -10.3639 -10.3639 -10.2049 -10.2049 -4.3129 -4.3129 -2.8679 -2.8679 -2.8644 -2.8644 -1.8868 -1.8868 -0.4458 -0.4458 -0.3874 -0.3874 1.0457 1.0457 1.5670 1.5670 1.5900 1.5900 1.6460 1.6460 1.7048 1.7048 1.7808 1.7808 2.5432 2.5432 8.1701 8.1701 8.9375 8.9375 9.2485 9.2485 9.4702 9.4702 k = 0.0000 0.3448-0.0000 ( 13626 PWs) bands (ev): -17.3157 -17.3157 -17.3124 -17.3124 -16.2921 -16.2921 -16.2852 -16.2852 -16.2634 -16.2634 -15.5742 -15.5742 -10.7391 -10.7391 -10.3770 -10.3770 -10.2048 -10.2048 -4.3119 -4.3119 -2.8658 -2.8658 -2.8620 -2.8620 -1.9241 -1.9241 -0.4423 -0.4423 -0.3855 -0.3855 1.0604 1.0604 1.5600 1.5600 1.5848 1.5848 1.6415 1.6415 1.6995 1.6995 1.7720 1.7720 2.6398 2.6398 8.0329 8.0329 8.9805 8.9805 9.2984 9.2984 9.5679 9.5679 k = 0.0000 0.3621-0.0000 ( 13610 PWs) bands (ev): -17.3157 -17.3157 -17.3122 -17.3122 -16.2921 -16.2921 -16.2848 -16.2848 -16.2634 -16.2634 -15.5740 -15.5740 -10.7292 -10.7292 -10.3898 -10.3898 -10.2047 -10.2047 -4.3110 -4.3110 -2.8638 -2.8638 -2.8598 -2.8598 -1.9574 -1.9574 -0.4391 -0.4391 -0.3838 -0.3838 1.0711 1.0711 1.5535 1.5535 1.5799 1.5799 1.6376 1.6376 1.6945 1.6945 1.7637 1.7637 2.7356 2.7356 7.8989 7.8989 9.0240 9.0240 9.3459 9.3459 9.6663 9.6663 k = 0.0000 0.3793-0.0000 ( 13610 PWs) bands (ev): -17.3157 -17.3157 -17.3120 -17.3120 -16.2921 -16.2921 -16.2845 -16.2845 -16.2634 -16.2634 -15.5738 -15.5738 -10.7194 -10.7194 -10.4022 -10.4022 -10.2046 -10.2046 -4.3101 -4.3101 -2.8620 -2.8620 -2.8578 -2.8578 -1.9868 -1.9868 -0.4362 -0.4362 -0.3822 -0.3822 1.0787 1.0787 1.5476 1.5476 1.5755 1.5755 1.6342 1.6342 1.6898 1.6898 1.7559 1.7559 2.8283 2.8283 7.7718 7.7718 9.0655 9.0655 9.3903 9.3903 9.7054 9.7054 k = 0.0000 0.3966-0.0000 ( 13606 PWs) bands (ev): -17.3157 -17.3157 -17.3119 -17.3119 -16.2921 -16.2921 -16.2842 -16.2842 -16.2634 -16.2634 -15.5736 -15.5736 -10.7100 -10.7100 -10.4139 -10.4139 -10.2045 -10.2045 -4.3094 -4.3094 -2.8604 -2.8604 -2.8560 -2.8560 -2.0123 -2.0123 -0.4335 -0.4335 -0.3808 -0.3808 1.0839 1.0839 1.5423 1.5423 1.5716 1.5716 1.6313 1.6313 1.6856 1.6856 1.7488 1.7488 2.9156 2.9156 7.6545 7.6545 9.1038 9.1038 9.4308 9.4308 9.7085 9.7085 k = 0.0000 0.4138-0.0000 ( 13598 PWs) bands (ev): -17.3157 -17.3157 -17.3117 -17.3117 -16.2921 -16.2921 -16.2839 -16.2839 -16.2634 -16.2634 -15.5735 -15.5735 -10.7012 -10.7012 -10.4247 -10.4247 -10.2044 -10.2044 -4.3087 -4.3087 -2.8590 -2.8590 -2.8544 -2.8544 -2.0339 -2.0339 -0.4312 -0.4312 -0.3796 -0.3796 1.0874 1.0874 1.5378 1.5378 1.5682 1.5682 1.6290 1.6290 1.6819 1.6819 1.7425 1.7425 2.9949 2.9949 7.5497 7.5497 9.1377 9.1377 9.4667 9.4667 9.7098 9.7098 k = 0.0000 0.4310-0.0000 ( 13598 PWs) bands (ev): -17.3157 -17.3157 -17.3116 -17.3116 -16.2921 -16.2921 -16.2837 -16.2837 -16.2634 -16.2634 -15.5734 -15.5734 -10.6933 -10.6933 -10.4343 -10.4343 -10.2043 -10.2043 -4.3082 -4.3082 -2.8578 -2.8578 -2.8531 -2.8531 -2.0516 -2.0516 -0.4293 -0.4293 -0.3786 -0.3786 1.0896 1.0896 1.5340 1.5340 1.5653 1.5653 1.6272 1.6272 1.6788 1.6788 1.7372 1.7372 3.0639 3.0639 7.4598 7.4598 9.1665 9.1665 9.4972 9.4972 9.7105 9.7105 k = 0.0000 0.4483-0.0000 ( 13578 PWs) bands (ev): -17.3157 -17.3157 -17.3115 -17.3115 -16.2921 -16.2921 -16.2835 -16.2835 -16.2634 -16.2634 -15.5732 -15.5732 -10.6867 -10.6867 -10.4423 -10.4423 -10.2042 -10.2042 -4.3077 -4.3077 -2.8569 -2.8569 -2.8521 -2.8521 -2.0653 -2.0653 -0.4278 -0.4278 -0.3778 -0.3778 1.0910 1.0910 1.5309 1.5309 1.5631 1.5631 1.6258 1.6258 1.6764 1.6764 1.7329 1.7329 3.1205 3.1205 7.3870 7.3870 9.1896 9.1896 9.5217 9.5217 9.7109 9.7109 k = 0.0000 0.4655-0.0000 ( 13574 PWs) bands (ev): -17.3157 -17.3157 -17.3115 -17.3115 -16.2921 -16.2921 -16.2834 -16.2834 -16.2634 -16.2634 -15.5732 -15.5732 -10.6816 -10.6816 -10.4484 -10.4484 -10.2042 -10.2042 -4.3074 -4.3074 -2.8562 -2.8562 -2.8514 -2.8514 -2.0752 -2.0752 -0.4267 -0.4267 -0.3772 -0.3772 1.0918 1.0918 1.5288 1.5288 1.5615 1.5615 1.6249 1.6249 1.6746 1.6746 1.7297 1.7297 3.1626 3.1626 7.3334 7.3334 9.2065 9.2065 9.5396 9.5396 9.7110 9.7110 k = 0.0000 0.4828-0.0000 ( 13578 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6783 -10.6783 -10.4522 -10.4522 -10.2042 -10.2042 -4.3072 -4.3072 -2.8558 -2.8558 -2.8509 -2.8509 -2.0811 -2.0811 -0.4260 -0.4260 -0.3768 -0.3768 1.0923 1.0923 1.5274 1.5275 1.5605 1.5605 1.6244 1.6244 1.6735 1.6735 1.7278 1.7278 3.1885 3.1885 7.3005 7.3005 9.2167 9.2167 9.5505 9.5505 9.7111 9.7111 k = 0.0000 0.5000-0.0000 ( 13558 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6772 -10.6772 -10.4535 -10.4535 -10.2042 -10.2042 -4.3072 -4.3072 -2.8557 -2.8557 -2.8508 -2.8508 -2.0830 -2.0830 -0.4258 -0.4258 -0.3767 -0.3767 1.0924 1.0924 1.5270 1.5270 1.5602 1.5602 1.6242 1.6242 1.6732 1.6732 1.7272 1.7272 3.1973 3.1973 7.2895 7.2895 9.2202 9.2202 9.5542 9.5542 9.7111 9.7111 k = 0.0000 0.5000-0.0000 ( 13558 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6772 -10.6772 -10.4535 -10.4535 -10.2042 -10.2042 -4.3072 -4.3072 -2.8557 -2.8557 -2.8508 -2.8508 -2.0830 -2.0830 -0.4258 -0.4258 -0.3767 -0.3767 1.0924 1.0924 1.5270 1.5270 1.5602 1.5602 1.6242 1.6242 1.6732 1.6732 1.7272 1.7272 3.1973 3.1973 7.2895 7.2895 9.2202 9.2202 9.5542 9.5542 9.7111 9.7111 k = 0.0172 0.5000-0.0000 ( 13576 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6769 -10.6769 -10.4535 -10.4535 -10.2046 -10.2046 -4.3072 -4.3072 -2.8558 -2.8558 -2.8508 -2.8508 -2.0882 -2.0882 -0.4222 -0.4222 -0.3727 -0.3727 1.0914 1.0914 1.5208 1.5208 1.5633 1.5633 1.6283 1.6283 1.6729 1.6729 1.7269 1.7269 3.1989 3.1989 7.2878 7.2878 9.2228 9.2228 9.5558 9.5558 9.7067 9.7067 k = 0.0345 0.5000-0.0000 ( 13576 PWs) bands (ev): -17.3156 -17.3156 -17.3114 -17.3114 -16.2920 -16.2920 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6760 -10.6760 -10.4536 -10.4536 -10.2057 -10.2057 -4.3074 -4.3074 -2.8563 -2.8563 -2.8510 -2.8510 -2.1034 -2.1034 -0.4140 -0.4140 -0.3585 -0.3585 1.0886 1.0886 1.5079 1.5079 1.5675 1.5675 1.6397 1.6397 1.6721 1.6721 1.7261 1.7261 3.2036 3.2036 7.2828 7.2828 9.2307 9.2307 9.5606 9.5606 9.6930 9.6930 k = 0.0517 0.5000-0.0000 ( 13596 PWs) bands (ev): -17.3156 -17.3156 -17.3114 -17.3114 -16.2919 -16.2919 -16.2832 -16.2832 -16.2634 -16.2634 -15.5730 -15.5730 -10.6745 -10.6745 -10.4537 -10.4537 -10.2076 -10.2076 -4.3077 -4.3077 -2.8571 -2.8571 -2.8512 -2.8512 -2.1278 -2.1278 -0.4061 -0.4061 -0.3298 -0.3298 1.0838 1.0838 1.4937 1.4937 1.5693 1.5693 1.6558 1.6558 1.6715 1.6715 1.7251 1.7251 3.2116 3.2116 7.2747 7.2747 9.2438 9.2438 9.5686 9.5686 9.6691 9.6691 k = 0.0690 0.5000-0.0000 ( 13602 PWs) bands (ev): -17.3155 -17.3155 -17.3114 -17.3114 -16.2918 -16.2918 -16.2832 -16.2832 -16.2634 -16.2634 -15.5729 -15.5729 -10.6723 -10.6723 -10.4538 -10.4538 -10.2103 -10.2103 -4.3081 -4.3081 -2.8582 -2.8582 -2.8514 -2.8514 -2.1602 -2.1602 -0.4000 -0.4000 -0.2869 -0.2869 1.0771 1.0771 1.4801 1.4801 1.5689 1.5689 1.6643 1.6643 1.6805 1.6805 1.7245 1.7245 3.2229 3.2229 7.2634 7.2634 9.2617 9.2617 9.5799 9.5799 9.6335 9.6335 k = 0.0862 0.5000-0.0000 ( 13592 PWs) bands (ev): -17.3155 -17.3155 -17.3114 -17.3114 -16.2917 -16.2917 -16.2831 -16.2831 -16.2635 -16.2635 -15.5728 -15.5728 -10.6696 -10.6696 -10.4539 -10.4539 -10.2136 -10.2136 -4.3086 -4.3086 -2.8597 -2.8597 -2.8515 -2.8515 -2.1991 -2.1991 -0.3946 -0.3946 -0.2322 -0.2322 1.0686 1.0686 1.4680 1.4680 1.5669 1.5669 1.6620 1.6620 1.6980 1.6980 1.7271 1.7271 3.2376 3.2376 7.2491 7.2491 9.2842 9.2842 9.5847 9.5847 9.5948 9.5948 k = 0.1034 0.5000-0.0000 ( 13600 PWs) bands (ev): -17.3154 -17.3154 -17.3113 -17.3113 -16.2915 -16.2915 -16.2830 -16.2830 -16.2635 -16.2635 -15.5727 -15.5727 -10.6662 -10.6662 -10.4541 -10.4541 -10.2178 -10.2178 -4.3092 -4.3092 -2.8616 -2.8616 -2.8517 -2.8517 -2.2430 -2.2430 -0.3893 -0.3893 -0.1682 -0.1682 1.0583 1.0583 1.4577 1.4577 1.5638 1.5638 1.6575 1.6575 1.7068 1.7068 1.7406 1.7406 3.2557 3.2557 7.2321 7.2321 9.3098 9.3098 9.5240 9.5240 9.6123 9.6123 k = 0.1207 0.5000-0.0000 ( 13586 PWs) bands (ev): -17.3153 -17.3153 -17.3113 -17.3113 -16.2913 -16.2913 -16.2829 -16.2829 -16.2635 -16.2635 -15.5726 -15.5726 -10.6623 -10.6623 -10.4542 -10.4542 -10.2226 -10.2226 -4.3099 -4.3099 -2.8638 -2.8638 -2.8518 -2.8518 -2.2906 -2.2906 -0.3836 -0.3836 -0.0967 -0.0967 1.0464 1.0464 1.4494 1.4494 1.5598 1.5598 1.6516 1.6516 1.7072 1.7072 1.7633 1.7633 3.2774 3.2774 7.2125 7.2125 9.3325 9.3325 9.4563 9.4563 9.6332 9.6332 k = 0.1379 0.5000-0.0000 ( 13588 PWs) bands (ev): -17.3151 -17.3151 -17.3112 -17.3112 -16.2910 -16.2910 -16.2828 -16.2828 -16.2635 -16.2635 -15.5724 -15.5724 -10.6578 -10.6578 -10.4545 -10.4545 -10.2282 -10.2282 -4.3107 -4.3107 -2.8664 -2.8664 -2.8519 -2.8519 -2.3406 -2.3406 -0.3776 -0.3776 -0.0194 -0.0194 1.0330 1.0330 1.4431 1.4431 1.5552 1.5552 1.6445 1.6445 1.7053 1.7053 1.7887 1.7887 3.3028 3.3028 7.1906 7.1906 9.3126 9.3126 9.4221 9.4221 9.6574 9.6574 k = 0.1552 0.5000-0.0000 ( 13592 PWs) bands (ev): -17.3150 -17.3150 -17.3112 -17.3112 -16.2908 -16.2908 -16.2827 -16.2827 -16.2635 -16.2635 -15.5722 -15.5722 -10.6527 -10.6527 -10.4547 -10.4547 -10.2344 -10.2344 -4.3116 -4.3116 -2.8692 -2.8692 -2.8520 -2.8520 -2.3921 -2.3921 -0.3711 -0.3711 0.0622 0.0622 1.0184 1.0184 1.4388 1.4388 1.5500 1.5500 1.6363 1.6363 1.7025 1.7025 1.8150 1.8150 3.3320 3.3320 7.1667 7.1667 9.2245 9.2245 9.4476 9.4476 9.6840 9.6840 k = 0.1724 0.5000-0.0000 ( 13588 PWs) bands (ev): -17.3149 -17.3149 -17.3111 -17.3111 -16.2905 -16.2905 -16.2825 -16.2825 -16.2635 -16.2635 -15.5720 -15.5720 -10.6470 -10.6470 -10.4549 -10.4549 -10.2412 -10.2412 -4.3125 -4.3125 -2.8722 -2.8722 -2.8520 -2.8520 -2.4441 -2.4441 -0.3641 -0.3641 0.1470 0.1470 1.0028 1.0028 1.4362 1.4362 1.5444 1.5444 1.6269 1.6269 1.6994 1.6994 1.8415 1.8415 3.3653 3.3653 7.1411 7.1411 9.1123 9.1123 9.4897 9.4897 9.6851 9.6851 k = 0.1897 0.5000-0.0000 ( 13596 PWs) bands (ev): -17.3148 -17.3148 -17.3110 -17.3110 -16.2903 -16.2903 -16.2824 -16.2824 -16.2635 -16.2635 -15.5718 -15.5718 -10.6408 -10.6408 -10.4552 -10.4552 -10.2488 -10.2488 -4.3135 -4.3135 -2.8754 -2.8754 -2.8520 -2.8520 -2.4960 -2.4960 -0.3567 -0.3567 0.2337 0.2337 0.9865 0.9865 1.4352 1.4352 1.5384 1.5384 1.6166 1.6166 1.6959 1.6959 1.8678 1.8678 3.4027 3.4027 7.1140 7.1140 8.9876 8.9876 9.5366 9.5366 9.6624 9.6624 k = 0.2069 0.5000-0.0000 ( 13598 PWs) bands (ev): -17.3147 -17.3147 -17.3109 -17.3109 -16.2900 -16.2900 -16.2822 -16.2822 -16.2635 -16.2635 -15.5716 -15.5716 -10.6340 -10.6340 -10.4555 -10.4555 -10.2569 -10.2569 -4.3145 -4.3145 -2.8787 -2.8787 -2.8521 -2.8521 -2.5470 -2.5470 -0.3489 -0.3489 0.3215 0.3215 0.9698 0.9698 1.4355 1.4355 1.5322 1.5322 1.6055 1.6055 1.6920 1.6920 1.8938 1.8938 3.4444 3.4444 7.0858 7.0858 8.8536 8.8536 9.5811 9.5811 9.6455 9.6455 k = 0.2241 0.5000-0.0000 ( 13606 PWs) bands (ev): -17.3145 -17.3145 -17.3108 -17.3108 -16.2897 -16.2897 -16.2820 -16.2820 -16.2636 -16.2636 -15.5714 -15.5714 -10.6267 -10.6267 -10.4558 -10.4558 -10.2655 -10.2655 -4.3156 -4.3156 -2.8821 -2.8821 -2.8521 -2.8521 -2.5968 -2.5968 -0.3408 -0.3408 0.4094 0.4094 0.9530 0.9530 1.4369 1.4369 1.5258 1.5258 1.5938 1.5938 1.6876 1.6876 1.9193 1.9193 3.4905 3.4905 7.0567 7.0567 8.7126 8.7126 9.5934 9.5934 9.6635 9.6635 k = 0.2414 0.5000-0.0000 ( 13616 PWs) bands (ev): -17.3144 -17.3144 -17.3107 -17.3107 -16.2895 -16.2895 -16.2817 -16.2817 -16.2636 -16.2636 -15.5712 -15.5712 -10.6188 -10.6188 -10.4560 -10.4560 -10.2748 -10.2748 -4.3167 -4.3167 -2.8856 -2.8856 -2.8521 -2.8521 -2.6449 -2.6449 -0.3326 -0.3326 0.4965 0.4965 0.9363 0.9363 1.4393 1.4393 1.5193 1.5193 1.5816 1.5816 1.6827 1.6827 1.9440 1.9440 3.5412 3.5412 7.0270 7.0270 8.5661 8.5661 9.5763 9.5763 9.7125 9.7125 k = 0.2586 0.5000-0.0000 ( 13622 PWs) bands (ev): -17.3143 -17.3143 -17.3106 -17.3106 -16.2893 -16.2893 -16.2815 -16.2815 -16.2636 -16.2636 -15.5710 -15.5710 -10.6105 -10.6105 -10.4563 -10.4563 -10.2845 -10.2845 -4.3178 -4.3178 -2.8892 -2.8892 -2.8520 -2.8520 -2.6909 -2.6909 -0.3241 -0.3241 0.5822 0.5822 0.9199 0.9199 1.4423 1.4423 1.5128 1.5128 1.5692 1.5692 1.6771 1.6771 1.9680 1.9680 3.5963 3.5963 6.9970 6.9970 8.4158 8.4158 9.5551 9.5551 9.7657 9.7657 k = 0.2759 0.5000-0.0000 ( 13616 PWs) bands (ev): -17.3142 -17.3142 -17.3105 -17.3105 -16.2890 -16.2890 -16.2812 -16.2812 -16.2636 -16.2636 -15.5707 -15.5707 -10.6017 -10.6017 -10.4566 -10.4566 -10.2947 -10.2947 -4.3189 -4.3189 -2.8926 -2.8926 -2.8520 -2.8520 -2.7346 -2.7346 -0.3156 -0.3156 0.6656 0.6656 0.9042 0.9042 1.4458 1.4458 1.5064 1.5064 1.5566 1.5566 1.6707 1.6707 1.9909 1.9909 3.6560 3.6560 6.9669 6.9669 8.2632 8.2632 9.5339 9.5339 9.8181 9.8181 k = 0.2931 0.5000-0.0000 ( 13620 PWs) bands (ev): -17.3141 -17.3141 -17.3104 -17.3104 -16.2888 -16.2888 -16.2810 -16.2810 -16.2636 -16.2636 -15.5705 -15.5705 -10.5924 -10.5924 -10.4569 -10.4569 -10.3054 -10.3054 -4.3199 -4.3199 -2.8961 -2.8961 -2.8520 -2.8520 -2.7757 -2.7757 -0.3072 -0.3072 0.7457 0.7457 0.8897 0.8897 1.4496 1.4496 1.5002 1.5002 1.5441 1.5441 1.6635 1.6635 2.0127 2.0127 3.7198 3.7198 6.9369 6.9369 8.1101 8.1101 9.5135 9.5135 9.8682 9.8682 k = 0.3103 0.5000-0.0000 ( 13622 PWs) bands (ev): -17.3140 -17.3140 -17.3102 -17.3102 -16.2887 -16.2887 -16.2807 -16.2807 -16.2636 -16.2636 -15.5703 -15.5703 -10.5827 -10.5827 -10.4572 -10.4572 -10.3165 -10.3165 -4.3210 -4.3210 -2.8994 -2.8994 -2.8521 -2.8521 -2.8140 -2.8140 -0.2989 -0.2989 0.8195 0.8195 0.8791 0.8791 1.4535 1.4535 1.4943 1.4943 1.5318 1.5318 1.6552 1.6552 2.0333 2.0333 3.7877 3.7877 6.9070 6.9070 7.9579 7.9579 9.4943 9.4943 9.9155 9.9155 k = 0.3276 0.5000-0.0000 ( 13620 PWs) bands (ev): -17.3139 -17.3139 -17.3101 -17.3101 -16.2885 -16.2885 -16.2804 -16.2804 -16.2637 -16.2637 -15.5701 -15.5701 -10.5726 -10.5726 -10.4574 -10.4574 -10.3279 -10.3279 -4.3220 -4.3220 -2.9026 -2.9026 -2.8540 -2.8540 -2.8474 -2.8474 -0.2909 -0.2909 0.8512 0.8512 0.9080 0.9080 1.4572 1.4572 1.4888 1.4888 1.5200 1.5200 1.6459 1.6459 2.0526 2.0526 3.8589 3.8589 6.8773 6.8773 7.8085 7.8085 9.4764 9.4764 9.9126 9.9126 k = 0.3448 0.5000-0.0000 ( 13624 PWs) bands (ev): -17.3139 -17.3139 -17.3100 -17.3100 -16.2884 -16.2884 -16.2801 -16.2801 -16.2637 -16.2637 -15.5699 -15.5699 -10.5620 -10.5620 -10.4577 -10.4577 -10.3397 -10.3397 -4.3229 -4.3229 -2.9059 -2.9059 -2.8822 -2.8822 -2.8514 -2.8514 -0.2833 -0.2833 0.8427 0.8427 0.9740 0.9740 1.4604 1.4604 1.4841 1.4841 1.5088 1.5088 1.6354 1.6354 2.0704 2.0704 3.9328 3.9328 6.8475 6.8475 7.6638 7.6638 9.4600 9.4600 9.8892 9.8892 k = 0.3621 0.5000-0.0000 ( 13618 PWs) bands (ev): -17.3138 -17.3138 -17.3099 -17.3099 -16.2882 -16.2882 -16.2799 -16.2799 -16.2637 -16.2637 -15.5697 -15.5697 -10.5511 -10.5511 -10.4579 -10.4579 -10.3517 -10.3517 -4.3238 -4.3238 -2.9140 -2.9140 -2.9060 -2.9060 -2.8515 -2.8515 -0.2761 -0.2761 0.8320 0.8320 1.0392 1.0392 1.4626 1.4626 1.4805 1.4805 1.4986 1.4986 1.6235 1.6235 2.0866 2.0866 4.0084 4.0084 6.8174 6.8174 7.5263 7.5263 9.4452 9.4452 9.8675 9.8676 k = 0.3793 0.5000-0.0000 ( 13626 PWs) bands (ev): -17.3138 -17.3138 -17.3098 -17.3098 -16.2881 -16.2881 -16.2796 -16.2796 -16.2637 -16.2637 -15.5696 -15.5696 -10.5399 -10.5399 -10.4581 -10.4581 -10.3640 -10.3640 -4.3246 -4.3246 -2.9384 -2.9384 -2.9102 -2.9102 -2.8515 -2.8515 -0.2694 -0.2694 0.8219 0.8219 1.1005 1.1005 1.4630 1.4630 1.4781 1.4781 1.4898 1.4898 1.6102 1.6102 2.1012 2.1012 4.0842 4.0842 6.7865 6.7865 7.3986 7.3986 9.4320 9.4320 9.8481 9.8481 k = 0.3966 0.5000-0.0000 ( 13620 PWs) bands (ev): -17.3137 -17.3137 -17.3097 -17.3097 -16.2880 -16.2880 -16.2794 -16.2794 -16.2637 -16.2637 -15.5694 -15.5694 -10.5283 -10.5283 -10.4583 -10.4583 -10.3765 -10.3765 -4.3253 -4.3253 -2.9609 -2.9609 -2.9126 -2.9126 -2.8515 -2.8515 -0.2634 -0.2634 0.8128 0.8128 1.1573 1.1573 1.4617 1.4617 1.4753 1.4753 1.4845 1.4845 1.5955 1.5955 2.1140 2.1140 4.1585 4.1585 6.7539 6.7539 7.2839 7.2839 9.4205 9.4205 9.8309 9.8309 k = 0.4138 0.5000-0.0000 ( 13630 PWs) bands (ev): -17.3137 -17.3137 -17.3096 -17.3096 -16.2880 -16.2880 -16.2792 -16.2792 -16.2637 -16.2637 -15.5693 -15.5693 -10.5165 -10.5165 -10.4585 -10.4585 -10.3891 -10.3891 -4.3259 -4.3259 -2.9802 -2.9802 -2.9146 -2.9146 -2.8514 -2.8514 -0.2582 -0.2582 0.8050 0.8050 1.2094 1.2094 1.4596 1.4596 1.4700 1.4700 1.4837 1.4837 1.5794 1.5794 2.1250 2.1250 4.2290 4.2290 6.7191 6.7191 7.1856 7.1856 9.4107 9.4107 9.8161 9.8161 k = 0.4310 0.5000-0.0000 ( 13622 PWs) bands (ev): -17.3137 -17.3137 -17.3095 -17.3095 -16.2879 -16.2879 -16.2791 -16.2791 -16.2637 -16.2637 -15.5692 -15.5692 -10.5044 -10.5044 -10.4586 -10.4586 -10.4019 -10.4019 -4.3264 -4.3264 -2.9960 -2.9960 -2.9162 -2.9162 -2.8514 -2.8514 -0.2538 -0.2538 0.7985 0.7985 1.2564 1.2564 1.4572 1.4572 1.4648 1.4648 1.4843 1.4843 1.5622 1.5622 2.1341 2.1341 4.2932 4.2932 6.6824 6.6824 7.1064 7.1064 9.4026 9.4026 9.8039 9.8039 k = 0.4483 0.5000-0.0000 ( 13616 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2879 -16.2879 -16.2789 -16.2789 -16.2637 -16.2637 -15.5691 -15.5691 -10.4922 -10.4922 -10.4587 -10.4587 -10.4146 -10.4146 -4.3268 -4.3268 -3.0084 -3.0084 -2.9175 -2.9175 -2.8513 -2.8513 -0.2503 -0.2503 0.7934 0.7934 1.2976 1.2976 1.4549 1.4549 1.4612 1.4612 1.4843 1.4843 1.5444 1.5444 2.1412 2.1412 4.3479 4.3479 6.6460 6.6460 7.0475 7.0475 9.3963 9.3963 9.7944 9.7944 k = 0.4655 0.5000-0.0000 ( 13608 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2788 -16.2788 -16.2637 -16.2637 -15.5691 -15.5691 -10.4799 -10.4799 -10.4587 -10.4587 -10.4274 -10.4274 -4.3271 -4.3271 -3.0173 -3.0173 -2.9184 -2.9184 -2.8513 -2.8513 -0.2478 -0.2478 0.7897 0.7897 1.3317 1.3317 1.4528 1.4528 1.4602 1.4602 1.4825 1.4825 1.5278 1.5278 2.1464 2.1464 4.3901 4.3901 6.6143 6.6143 7.0079 7.0079 9.3918 9.3918 9.7875 9.7875 k = 0.4828 0.5000-0.0000 ( 13604 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2788 -16.2788 -16.2637 -16.2637 -15.5690 -15.5690 -10.4679 -10.4679 -10.4586 -10.4586 -10.4398 -10.4398 -4.3273 -4.3273 -3.0226 -3.0226 -2.9190 -2.9190 -2.8513 -2.8513 -0.2462 -0.2462 0.7875 0.7875 1.3556 1.3556 1.4513 1.4513 1.4624 1.4624 1.4771 1.4771 1.5160 1.5160 2.1495 2.1495 4.4168 4.4168 6.5926 6.5926 6.9854 6.9854 9.3891 9.3891 9.7833 9.7833 k = 0.5000 0.5000-0.0000 ( 13592 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4609 -10.4609 -10.4568 -10.4568 -10.4486 -10.4486 -4.3274 -4.3274 -3.0244 -3.0244 -2.9192 -2.9192 -2.8513 -2.8513 -0.2457 -0.2457 0.7868 0.7868 1.3646 1.3646 1.4508 1.4508 1.4686 1.4686 1.4690 1.4690 1.5120 1.5120 2.1505 2.1505 4.4259 4.4259 6.5848 6.5848 6.9781 6.9781 9.3882 9.3882 9.7819 9.7819 k = 0.5000 0.5000-0.0000 ( 13592 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4609 -10.4609 -10.4568 -10.4568 -10.4486 -10.4486 -4.3274 -4.3274 -3.0244 -3.0244 -2.9192 -2.9192 -2.8513 -2.8513 -0.2457 -0.2457 0.7868 0.7868 1.3646 1.3646 1.4508 1.4508 1.4686 1.4686 1.4690 1.4690 1.5120 1.5120 2.1505 2.1505 4.4259 4.4259 6.5848 6.5848 6.9781 6.9781 9.3882 9.3882 9.7819 9.7819 k = 0.4878 0.4878-0.0000 ( 13612 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2788 -16.2788 -16.2637 -16.2637 -15.5690 -15.5690 -10.4681 -10.4681 -10.4583 -10.4583 -10.4399 -10.4399 -4.3273 -4.3273 -3.0226 -3.0226 -2.9190 -2.9190 -2.8513 -2.8513 -0.2462 -0.2462 0.7875 0.7875 1.3557 1.3557 1.4513 1.4513 1.4625 1.4625 1.4770 1.4770 1.5161 1.5161 2.1495 2.1495 4.4168 4.4168 6.5927 6.5927 6.9853 6.9853 9.3891 9.3891 9.7833 9.7833 k = 0.4756 0.4756-0.0000 ( 13616 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2788 -16.2788 -16.2637 -16.2637 -15.5691 -15.5691 -10.4807 -10.4807 -10.4574 -10.4574 -10.4279 -10.4279 -4.3271 -4.3271 -3.0172 -3.0172 -2.9184 -2.9184 -2.8513 -2.8513 -0.2478 -0.2478 0.7897 0.7897 1.3320 1.3320 1.4529 1.4529 1.4603 1.4603 1.4812 1.4812 1.5286 1.5286 2.1464 2.1464 4.3897 4.3897 6.6159 6.6159 7.0068 7.0068 9.3918 9.3918 9.7872 9.7872 k = 0.4634 0.4634-0.0000 ( 13609 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2879 -16.2879 -16.2789 -16.2789 -16.2637 -16.2637 -15.5691 -15.5691 -10.4940 -10.4940 -10.4557 -10.4557 -10.4159 -10.4159 -4.3269 -4.3269 -3.0084 -3.0084 -2.9175 -2.9175 -2.8513 -2.8513 -0.2503 -0.2503 0.7934 0.7934 1.2989 1.2989 1.4555 1.4555 1.4613 1.4613 1.4805 1.4805 1.5464 1.5464 2.1414 2.1414 4.3460 4.3460 6.6532 6.6532 7.0421 7.0421 9.3963 9.3963 9.7929 9.7929 k = 0.4512 0.4512-0.0000 ( 13617 PWs) bands (ev): -17.3137 -17.3137 -17.3095 -17.3095 -16.2879 -16.2879 -16.2791 -16.2791 -16.2637 -16.2637 -15.5692 -15.5692 -10.5075 -10.5075 -10.4533 -10.4533 -10.4041 -10.4041 -4.3265 -4.3265 -2.9960 -2.9960 -2.9163 -2.9163 -2.8514 -2.8514 -0.2538 -0.2538 0.7985 0.7985 1.2596 1.2596 1.4585 1.4585 1.4649 1.4649 1.4769 1.4769 1.5657 1.5657 2.1346 2.1346 4.2874 4.2874 6.7032 6.7032 7.0908 7.0908 9.4025 9.4025 9.7993 9.7993 k = 0.4390 0.4390-0.0000 ( 13631 PWs) bands (ev): -17.3137 -17.3137 -17.3096 -17.3096 -16.2880 -16.2880 -16.2792 -16.2792 -16.2637 -16.2637 -15.5693 -15.5693 -10.5213 -10.5213 -10.4502 -10.4502 -10.3926 -10.3926 -4.3260 -4.3260 -2.9801 -2.9801 -2.9147 -2.9147 -2.8514 -2.8514 -0.2582 -0.2582 0.8049 0.8049 1.2156 1.2156 1.4617 1.4617 1.4705 1.4705 1.4718 1.4718 1.5847 1.5847 2.1262 2.1262 4.2162 4.2162 6.7641 6.7641 7.1519 7.1519 9.4104 9.4104 9.8048 9.8048 k = 0.4268 0.4268-0.0000 ( 13617 PWs) bands (ev): -17.3137 -17.3137 -17.3097 -17.3097 -16.2880 -16.2880 -16.2795 -16.2795 -16.2637 -16.2637 -15.5695 -15.5695 -10.5351 -10.5351 -10.4464 -10.4464 -10.3814 -10.3814 -4.3254 -4.3254 -2.9607 -2.9607 -2.9128 -2.9128 -2.8515 -2.8515 -0.2635 -0.2635 0.8125 0.8125 1.1677 1.1677 1.4641 1.4641 1.4659 1.4659 1.4784 1.4784 1.6025 1.6025 2.1164 2.1164 4.1345 4.1345 6.8345 6.8345 7.2244 7.2244 9.4199 9.4199 9.8074 9.8074 k = 0.4146 0.4146-0.0000 ( 13605 PWs) bands (ev): -17.3138 -17.3138 -17.3098 -17.3098 -16.2881 -16.2881 -16.2797 -16.2797 -16.2637 -16.2637 -15.5696 -15.5696 -10.5491 -10.5491 -10.4420 -10.4420 -10.3706 -10.3706 -4.3247 -4.3247 -2.9381 -2.9381 -2.9105 -2.9105 -2.8515 -2.8515 -0.2695 -0.2695 0.8213 0.8213 1.1165 1.1165 1.4569 1.4569 1.4696 1.4696 1.4874 1.4874 1.6191 1.6191 2.1054 2.1054 4.0440 4.0440 6.9131 6.9131 7.3070 7.3070 9.4310 9.4310 9.8048 9.8048 k = 0.4024 0.4024-0.0000 ( 13609 PWs) bands (ev): -17.3138 -17.3138 -17.3099 -17.3099 -16.2882 -16.2882 -16.2800 -16.2800 -16.2637 -16.2637 -15.5698 -15.5698 -10.5631 -10.5631 -10.4370 -10.4370 -10.3602 -10.3602 -4.3240 -4.3240 -2.9147 -2.9147 -2.9055 -2.9055 -2.8515 -2.8515 -0.2762 -0.2762 0.8311 0.8311 1.0623 1.0623 1.4486 1.4486 1.4743 1.4743 1.4975 1.4975 1.6342 1.6342 2.0935 2.0935 3.9466 3.9466 6.9990 6.9990 7.3982 7.3982 9.4434 9.4434 9.7952 9.7952 k = 0.3902 0.3902-0.0000 ( 13601 PWs) bands (ev): -17.3138 -17.3138 -17.3101 -17.3101 -16.2883 -16.2883 -16.2803 -16.2803 -16.2637 -16.2637 -15.5700 -15.5700 -10.5772 -10.5772 -10.4314 -10.4314 -10.3501 -10.3501 -4.3233 -4.3233 -2.9076 -2.9076 -2.8810 -2.8810 -2.8511 -2.8511 -0.2835 -0.2835 0.8415 0.8415 1.0058 1.0058 1.4399 1.4399 1.4796 1.4796 1.5087 1.5087 1.6480 1.6480 2.0809 2.0809 3.8438 3.8438 7.0915 7.0915 7.4967 7.4967 9.4570 9.4570 9.7773 9.7773 k = 0.3780 0.3780-0.0000 ( 13607 PWs) bands (ev): -17.3139 -17.3139 -17.3102 -17.3102 -16.2884 -16.2884 -16.2806 -16.2806 -16.2637 -16.2637 -15.5702 -15.5702 -10.5912 -10.5912 -10.4252 -10.4252 -10.3404 -10.3404 -4.3225 -4.3225 -2.9049 -2.9049 -2.8554 -2.8554 -2.8440 -2.8440 -0.2913 -0.2913 0.8518 0.8518 0.9478 0.9478 1.4313 1.4313 1.4854 1.4854 1.5208 1.5208 1.6605 1.6605 2.0678 2.0678 3.7367 3.7367 7.1899 7.1899 7.6011 7.6011 9.4718 9.4718 9.7508 9.7508 k = 0.3659 0.3659-0.0000 ( 13607 PWs) bands (ev): -17.3139 -17.3139 -17.3104 -17.3104 -16.2885 -16.2885 -16.2810 -16.2810 -16.2636 -16.2636 -15.5704 -15.5704 -10.6052 -10.6052 -10.4185 -10.4185 -10.3311 -10.3311 -4.3218 -4.3218 -2.9024 -2.9024 -2.8530 -2.8530 -2.8102 -2.8102 -0.2995 -0.2995 0.8558 0.8558 0.8947 0.8947 1.4228 1.4228 1.4918 1.4918 1.5337 1.5337 1.6718 1.6718 2.0544 2.0544 3.6265 3.6265 7.2937 7.2937 7.7100 7.7100 9.4873 9.4873 9.7158 9.7158 k = 0.3537 0.3537-0.0000 ( 13603 PWs) bands (ev): -17.3140 -17.3140 -17.3106 -17.3106 -16.2886 -16.2886 -16.2814 -16.2814 -16.2636 -16.2636 -15.5707 -15.5707 -10.6191 -10.6191 -10.4113 -10.4113 -10.3222 -10.3222 -4.3210 -4.3210 -2.9001 -2.9001 -2.8529 -2.8529 -2.7707 -2.7707 -0.3081 -0.3081 0.8149 0.8149 0.8850 0.8850 1.4150 1.4150 1.4986 1.4986 1.5471 1.5471 1.6819 1.6819 2.0408 2.0408 3.5141 3.5141 7.4024 7.4024 7.8224 7.8224 9.5032 9.5032 9.6732 9.6732 k = 0.3415 0.3415-0.0000 ( 13605 PWs) bands (ev): -17.3141 -17.3141 -17.3108 -17.3108 -16.2888 -16.2888 -16.2818 -16.2818 -16.2636 -16.2636 -15.5710 -15.5710 -10.6328 -10.6328 -10.4036 -10.4036 -10.3137 -10.3137 -4.3203 -4.3203 -2.8980 -2.8980 -2.8530 -2.8530 -2.7277 -2.7277 -0.3168 -0.3168 0.7532 0.7532 0.8950 0.8950 1.4081 1.4081 1.5058 1.5058 1.5611 1.5611 1.6910 1.6910 2.0272 2.0272 3.4001 3.4001 7.5155 7.5155 7.9372 7.9372 9.5192 9.5192 9.6237 9.6237 k = 0.3293 0.3293-0.0000 ( 13603 PWs) bands (ev): -17.3141 -17.3141 -17.3110 -17.3110 -16.2889 -16.2889 -16.2823 -16.2823 -16.2636 -16.2636 -15.5712 -15.5712 -10.6464 -10.6464 -10.3956 -10.3956 -10.3056 -10.3056 -4.3196 -4.3196 -2.8960 -2.8960 -2.8532 -2.8532 -2.6815 -2.6815 -0.3257 -0.3257 0.6887 0.6887 0.9064 0.9064 1.4024 1.4024 1.5135 1.5135 1.5754 1.5754 1.6990 1.6990 2.0137 2.0137 3.2854 3.2854 7.6325 7.6325 8.0533 8.0533 9.5340 9.5340 9.5685 9.5685 k = 0.3171 0.3171-0.0000 ( 13589 PWs) bands (ev): -17.3142 -17.3142 -17.3112 -17.3112 -16.2891 -16.2891 -16.2827 -16.2827 -16.2636 -16.2636 -15.5715 -15.5715 -10.6598 -10.6598 -10.3871 -10.3871 -10.2978 -10.2978 -4.3191 -4.3191 -2.8943 -2.8943 -2.8535 -2.8535 -2.6321 -2.6321 -0.3347 -0.3347 0.6232 0.6232 0.9175 0.9175 1.3982 1.3982 1.5215 1.5215 1.5899 1.5899 1.7062 1.7062 2.0005 2.0005 3.1705 3.1705 7.7528 7.7528 8.1696 8.1696 9.5060 9.5060 9.5483 9.5483 k = 0.3049 0.3049-0.0000 ( 13595 PWs) bands (ev): -17.3143 -17.3143 -17.3114 -17.3114 -16.2892 -16.2892 -16.2832 -16.2832 -16.2635 -16.2635 -15.5719 -15.5719 -10.6730 -10.6730 -10.3784 -10.3784 -10.2904 -10.2904 -4.3186 -4.3186 -2.8928 -2.8928 -2.8540 -2.8540 -2.5796 -2.5796 -0.3436 -0.3436 0.5573 0.5573 0.9275 0.9275 1.3960 1.3960 1.5298 1.5298 1.6044 1.6044 1.7126 1.7126 1.9877 1.9877 3.0562 3.0562 7.8758 7.8758 8.2852 8.2852 9.4414 9.4414 9.5519 9.5519 k = 0.2927 0.2927-0.0000 ( 13599 PWs) bands (ev): -17.3143 -17.3143 -17.3117 -17.3117 -16.2894 -16.2894 -16.2837 -16.2837 -16.2635 -16.2635 -15.5722 -15.5722 -10.6860 -10.6860 -10.3693 -10.3693 -10.2834 -10.2834 -4.3181 -4.3181 -2.8916 -2.8916 -2.8545 -2.8545 -2.5240 -2.5240 -0.3525 -0.3525 0.4914 0.4914 0.9357 0.9357 1.3958 1.3958 1.5384 1.5384 1.6189 1.6189 1.7182 1.7182 1.9753 1.9753 2.9430 2.9430 8.0008 8.0008 8.3987 8.3987 9.3737 9.3737 9.5303 9.5303 k = 0.2805 0.2805-0.0000 ( 13589 PWs) bands (ev): -17.3144 -17.3144 -17.3119 -17.3119 -16.2895 -16.2895 -16.2842 -16.2842 -16.2635 -16.2635 -15.5725 -15.5725 -10.6986 -10.6986 -10.3601 -10.3601 -10.2768 -10.2768 -4.3178 -4.3178 -2.8907 -2.8907 -2.8552 -2.8552 -2.4655 -2.4655 -0.3612 -0.3612 0.4259 0.4259 0.9417 0.9417 1.3980 1.3980 1.5473 1.5473 1.6332 1.6332 1.7230 1.7230 1.9635 1.9635 2.8316 2.8316 8.1269 8.1269 8.5085 8.5085 9.3051 9.3051 9.4889 9.4889 k = 0.2683 0.2683-0.0000 ( 13593 PWs) bands (ev): -17.3145 -17.3145 -17.3121 -17.3121 -16.2897 -16.2897 -16.2847 -16.2847 -16.2635 -16.2635 -15.5729 -15.5729 -10.7109 -10.7109 -10.3506 -10.3506 -10.2705 -10.2705 -4.3177 -4.3177 -2.8900 -2.8900 -2.8561 -2.8561 -2.4041 -2.4041 -0.3697 -0.3697 0.3612 0.3612 0.9447 0.9447 1.4028 1.4028 1.5563 1.5563 1.6471 1.6471 1.7272 1.7272 1.9523 1.9523 2.7226 2.7226 8.2532 8.2532 8.6121 8.6121 9.2376 9.2376 9.4448 9.4448 k = 0.2561 0.2561-0.0000 ( 13613 PWs) bands (ev): -17.3146 -17.3146 -17.3124 -17.3124 -16.2899 -16.2899 -16.2852 -16.2852 -16.2635 -16.2635 -15.5732 -15.5732 -10.7229 -10.7229 -10.3410 -10.3410 -10.2645 -10.2645 -4.3176 -4.3176 -2.8896 -2.8896 -2.8572 -2.8572 -2.3399 -2.3399 -0.3779 -0.3779 0.2974 0.2974 0.9440 0.9440 1.4101 1.4101 1.5654 1.5654 1.6605 1.6605 1.7309 1.7309 1.9418 1.9418 2.6170 2.6170 8.3781 8.3781 8.7054 8.7054 9.1743 9.1743 9.4037 9.4037 k = 0.2439 0.2439-0.0000 ( 13605 PWs) bands (ev): -17.3147 -17.3147 -17.3126 -17.3126 -16.2900 -16.2900 -16.2857 -16.2857 -16.2634 -16.2634 -15.5736 -15.5736 -10.7345 -10.7345 -10.3314 -10.3314 -10.2589 -10.2589 -4.3177 -4.3177 -2.8894 -2.8894 -2.8585 -2.8585 -2.2729 -2.2729 -0.3859 -0.3859 0.2350 0.2350 0.9389 0.9389 1.4199 1.4199 1.5747 1.5747 1.6732 1.6732 1.7340 1.7340 1.9321 1.9321 2.5155 2.5155 8.4987 8.4987 8.7811 8.7811 9.1206 9.1206 9.3686 9.3686 k = 0.2317 0.2317-0.0000 ( 13605 PWs) bands (ev): -17.3147 -17.3147 -17.3128 -17.3128 -16.2902 -16.2902 -16.2862 -16.2862 -16.2634 -16.2634 -15.5739 -15.5739 -10.7457 -10.7457 -10.3218 -10.3218 -10.2536 -10.2536 -4.3179 -4.3179 -2.8895 -2.8895 -2.8601 -2.8601 -2.2032 -2.2032 -0.3936 -0.3936 0.1742 0.1742 0.9286 0.9286 1.4321 1.4321 1.5839 1.5839 1.6849 1.6849 1.7368 1.7368 1.9233 1.9233 2.4190 2.4190 8.6084 8.6084 8.8304 8.8304 9.0843 9.0843 9.3398 9.3398 k = 0.2195 0.2195-0.0000 ( 13599 PWs) bands (ev): -17.3148 -17.3148 -17.3131 -17.3131 -16.2903 -16.2903 -16.2867 -16.2867 -16.2634 -16.2634 -15.5743 -15.5743 -10.7565 -10.7565 -10.3122 -10.3122 -10.2487 -10.2487 -4.3182 -4.3182 -2.8898 -2.8898 -2.8619 -2.8619 -2.1309 -2.1309 -0.4009 -0.4009 0.1152 0.1152 0.9123 0.9123 1.4465 1.4465 1.5931 1.5931 1.6954 1.6954 1.7394 1.7394 1.9154 1.9154 2.3288 2.3288 8.6860 8.6860 8.8621 8.8621 9.0665 9.0665 9.3023 9.3023 k = 0.2073 0.2073-0.0000 ( 13601 PWs) bands (ev): -17.3149 -17.3149 -17.3133 -17.3133 -16.2905 -16.2905 -16.2872 -16.2872 -16.2634 -16.2634 -15.5746 -15.5746 -10.7668 -10.7668 -10.3027 -10.3027 -10.2440 -10.2440 -4.3186 -4.3186 -2.8902 -2.8902 -2.8639 -2.8639 -2.0561 -2.0561 -0.4079 -0.4079 0.0583 0.0583 0.8892 0.8892 1.4626 1.4626 1.6022 1.6022 1.7041 1.7041 1.7422 1.7422 1.9085 1.9085 2.2458 2.2458 8.6969 8.6969 8.9147 8.9147 9.0548 9.0548 9.2519 9.2519 k = 0.1951 0.1951-0.0000 ( 13593 PWs) bands (ev): -17.3150 -17.3150 -17.3135 -17.3135 -16.2907 -16.2907 -16.2877 -16.2877 -16.2633 -16.2633 -15.5750 -15.5750 -10.7767 -10.7767 -10.2934 -10.2934 -10.2397 -10.2397 -4.3191 -4.3191 -2.8907 -2.8907 -2.8662 -2.8662 -1.9789 -1.9789 -0.4146 -0.4146 0.0036 0.0036 0.8584 0.8584 1.4801 1.4801 1.6111 1.6111 1.7109 1.7109 1.7452 1.7452 1.9026 1.9026 2.1713 2.1713 8.6595 8.6595 8.9638 8.9638 9.0470 9.0470 9.2155 9.2155 k = 0.1829 0.1829-0.0000 ( 13583 PWs) bands (ev): -17.3150 -17.3150 -17.3138 -17.3138 -16.2908 -16.2908 -16.2882 -16.2882 -16.2633 -16.2633 -15.5753 -15.5753 -10.7860 -10.7860 -10.2842 -10.2842 -10.2356 -10.2356 -4.3197 -4.3197 -2.8914 -2.8914 -2.8688 -2.8688 -1.8992 -1.8992 -0.4209 -0.4209 -0.0485 -0.0485 0.8193 0.8193 1.4987 1.4987 1.6198 1.6198 1.7153 1.7153 1.7487 1.7487 1.8977 1.8977 2.1061 2.1061 8.6050 8.6050 8.9619 8.9619 9.0364 9.0364 9.2296 9.2296 k = 0.1707 0.1707-0.0000 ( 13595 PWs) bands (ev): -17.3151 -17.3151 -17.3140 -17.3140 -16.2910 -16.2910 -16.2887 -16.2887 -16.2633 -16.2633 -15.5757 -15.5757 -10.7949 -10.7949 -10.2754 -10.2754 -10.2319 -10.2319 -4.3204 -4.3204 -2.8922 -2.8922 -2.8715 -2.8715 -1.8173 -1.8173 -0.4269 -0.4269 -0.0979 -0.0979 0.7716 0.7716 1.5178 1.5178 1.6282 1.6282 1.7178 1.7178 1.7521 1.7521 1.8938 1.8938 2.0509 2.0509 8.5450 8.5450 8.9334 8.9334 8.9985 8.9985 9.2874 9.2874 k = 0.1585 0.1585-0.0000 ( 13599 PWs) bands (ev): -17.3152 -17.3152 -17.3142 -17.3142 -16.2911 -16.2911 -16.2891 -16.2891 -16.2633 -16.2633 -15.5760 -15.5760 -10.8032 -10.8032 -10.2669 -10.2669 -10.2284 -10.2284 -4.3212 -4.3212 -2.8930 -2.8930 -2.8743 -2.8743 -1.7332 -1.7332 -0.4327 -0.4327 -0.1444 -0.1444 0.7151 0.7151 1.5372 1.5372 1.6362 1.6362 1.7187 1.7187 1.7550 1.7550 1.8909 1.8909 2.0062 2.0062 8.4837 8.4837 8.8979 8.8979 8.9496 8.9496 9.3496 9.3496 k = 0.1463 0.1463-0.0000 ( 13583 PWs) bands (ev): -17.3152 -17.3152 -17.3144 -17.3144 -16.2912 -16.2912 -16.2895 -16.2895 -16.2633 -16.2633 -15.5763 -15.5763 -10.8110 -10.8110 -10.2588 -10.2588 -10.2252 -10.2252 -4.3220 -4.3220 -2.8939 -2.8939 -2.8773 -2.8773 -1.6470 -1.6470 -0.4382 -0.4382 -0.1878 -0.1878 0.6502 0.6502 1.5563 1.5563 1.6438 1.6438 1.7189 1.7189 1.7566 1.7566 1.8890 1.8890 1.9716 1.9716 8.4233 8.4233 8.8603 8.8603 8.8994 8.8994 9.3986 9.3986 k = 0.1341 0.1341-0.0000 ( 13575 PWs) bands (ev): -17.3153 -17.3153 -17.3146 -17.3146 -16.2914 -16.2914 -16.2899 -16.2899 -16.2632 -16.2632 -15.5766 -15.5766 -10.8182 -10.8182 -10.2511 -10.2511 -10.2223 -10.2223 -4.3229 -4.3229 -2.8948 -2.8948 -2.8802 -2.8802 -1.5588 -1.5588 -0.4435 -0.4435 -0.2279 -0.2279 0.5776 0.5776 1.5748 1.5748 1.6507 1.6507 1.7186 1.7186 1.7568 1.7568 1.8879 1.8879 1.9464 1.9464 8.3649 8.3649 8.8226 8.8226 8.8511 8.8511 9.4295 9.4295 k = 0.1220 0.1220-0.0000 ( 13565 PWs) bands (ev): -17.3153 -17.3153 -17.3147 -17.3147 -16.2915 -16.2915 -16.2902 -16.2902 -16.2632 -16.2632 -15.5769 -15.5769 -10.8248 -10.8248 -10.2439 -10.2439 -10.2196 -10.2196 -4.3237 -4.3237 -2.8957 -2.8957 -2.8832 -2.8832 -1.4687 -1.4687 -0.4487 -0.4487 -0.2645 -0.2645 0.4981 0.4981 1.5924 1.5924 1.6570 1.6570 1.7184 1.7184 1.7558 1.7558 1.8877 1.8877 1.9291 1.9291 8.3093 8.3093 8.7858 8.7858 8.8057 8.8057 9.4437 9.4437 k = 0.1098 0.1098-0.0000 ( 13573 PWs) bands (ev): -17.3154 -17.3154 -17.3149 -17.3149 -16.2916 -16.2916 -16.2906 -16.2906 -16.2632 -16.2632 -15.5771 -15.5771 -10.8308 -10.8308 -10.2372 -10.2372 -10.2172 -10.2172 -4.3246 -4.3246 -2.8966 -2.8966 -2.8861 -2.8861 -1.3768 -1.3768 -0.4540 -0.4540 -0.2973 -0.2973 0.4128 0.4128 1.6087 1.6087 1.6625 1.6625 1.7185 1.7185 1.7540 1.7540 1.8884 1.8884 1.9180 1.9180 8.2572 8.2572 8.7506 8.7506 8.7639 8.7639 9.4458 9.4458 k = 0.0976 0.0976-0.0000 ( 13573 PWs) bands (ev): -17.3154 -17.3154 -17.3151 -17.3151 -16.2917 -16.2917 -16.2909 -16.2909 -16.2632 -16.2632 -15.5774 -15.5774 -10.8362 -10.8362 -10.2311 -10.2311 -10.2151 -10.2151 -4.3254 -4.3254 -2.8974 -2.8974 -2.8889 -2.8889 -1.2833 -1.2833 -0.4594 -0.4594 -0.3263 -0.3263 0.3227 0.3227 1.6235 1.6235 1.6670 1.6670 1.7193 1.7193 1.7520 1.7520 1.8898 1.8898 1.9112 1.9112 8.2092 8.2092 8.7176 8.7176 8.7259 8.7259 9.4404 9.4404 k = 0.0854 0.0854-0.0000 ( 13573 PWs) bands (ev): -17.3155 -17.3155 -17.3152 -17.3152 -16.2918 -16.2918 -16.2912 -16.2912 -16.2632 -16.2632 -15.5776 -15.5776 -10.8410 -10.8410 -10.2257 -10.2257 -10.2132 -10.2132 -4.3262 -4.3262 -2.8982 -2.8982 -2.8915 -2.8915 -1.1882 -1.1882 -0.4651 -0.4651 -0.3510 -0.3510 0.2288 0.2288 1.6365 1.6365 1.6705 1.6705 1.7209 1.7209 1.7502 1.7502 1.8918 1.8918 1.9074 1.9074 8.1656 8.1656 8.6872 8.6872 8.6922 8.6922 9.4313 9.4313 k = 0.0732 0.0732-0.0000 ( 13571 PWs) bands (ev): -17.3155 -17.3155 -17.3153 -17.3153 -16.2919 -16.2919 -16.2914 -16.2914 -16.2632 -16.2632 -15.5777 -15.5777 -10.8452 -10.8452 -10.2208 -10.2208 -10.2116 -10.2116 -4.3269 -4.3269 -2.8989 -2.8989 -2.8939 -2.8939 -1.0917 -1.0917 -0.4712 -0.4712 -0.3714 -0.3714 0.1320 0.1320 1.6477 1.6477 1.6731 1.6731 1.7232 1.7232 1.7488 1.7488 1.8943 1.8943 1.9054 1.9054 8.1270 8.1270 8.6599 8.6599 8.6626 8.6626 9.4207 9.4207 k = 0.0610 0.0610-0.0000 ( 13559 PWs) bands (ev): -17.3156 -17.3156 -17.3154 -17.3154 -16.2919 -16.2919 -16.2916 -16.2916 -16.2632 -16.2632 -15.5779 -15.5779 -10.8488 -10.8488 -10.2167 -10.2167 -10.2102 -10.2102 -4.3276 -4.3276 -2.8995 -2.8995 -2.8960 -2.8960 -0.9939 -0.9939 -0.4777 -0.4777 -0.3876 -0.3876 0.0331 0.0331 1.6569 1.6569 1.6747 1.6747 1.7259 1.7259 1.7479 1.7479 1.8969 1.8969 1.9045 1.9045 8.0936 8.0936 8.6361 8.6361 8.6375 8.6375 9.4101 9.4101 k = 0.0488 0.0488-0.0000 ( 13555 PWs) bands (ev): -17.3156 -17.3156 -17.3155 -17.3155 -16.2920 -16.2920 -16.2918 -16.2918 -16.2632 -16.2632 -15.5780 -15.5780 -10.8517 -10.8517 -10.2133 -10.2133 -10.2091 -10.2091 -4.3281 -4.3281 -2.9001 -2.9001 -2.8978 -2.8978 -0.8953 -0.8953 -0.4842 -0.4842 -0.3996 -0.3996 -0.0670 -0.0670 1.6642 1.6642 1.6757 1.6757 1.7287 1.7287 1.7476 1.7476 1.8994 1.8994 1.9043 1.9043 8.0659 8.0659 8.6161 8.6161 8.6168 8.6168 9.4005 9.4005 k = 0.0366 0.0366-0.0000 ( 13555 PWs) bands (ev): -17.3156 -17.3156 -17.3155 -17.3155 -16.2920 -16.2920 -16.2919 -16.2919 -16.2632 -16.2632 -15.5781 -15.5781 -10.8540 -10.8540 -10.2106 -10.2106 -10.2082 -10.2082 -4.3285 -4.3285 -2.9005 -2.9005 -2.8992 -2.8992 -0.7961 -0.7961 -0.4902 -0.4902 -0.4081 -0.4081 -0.1677 -0.1677 1.6698 1.6698 1.6762 1.6762 1.7312 1.7312 1.7477 1.7477 1.9016 1.9016 1.9043 1.9043 8.0440 8.0440 8.6003 8.6003 8.6006 8.6006 9.3925 9.3925 k = 0.0244 0.0244-0.0000 ( 13573 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2920 -16.2920 -16.2632 -16.2632 -15.5782 -15.5782 -10.8556 -10.8556 -10.2086 -10.2086 -10.2076 -10.2076 -4.3289 -4.3289 -2.9008 -2.9008 -2.9002 -2.9002 -0.6973 -0.6973 -0.4954 -0.4954 -0.4137 -0.4137 -0.2675 -0.2675 1.6736 1.6736 1.6765 1.6765 1.7331 1.7331 1.7479 1.7479 1.9033 1.9033 1.9045 1.9045 8.0282 8.0282 8.5889 8.5889 8.5890 8.5890 9.3865 9.3865 k = 0.0122 0.0122-0.0000 ( 13589 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8566 -10.8566 -10.2075 -10.2075 -10.2072 -10.2072 -4.3291 -4.3291 -2.9010 -2.9010 -2.9008 -2.9008 -0.6021 -0.6021 -0.5002 -0.5002 -0.4168 -0.4168 -0.3618 -0.3618 1.6759 1.6759 1.6766 1.6766 1.7343 1.7343 1.7482 1.7482 1.9043 1.9043 1.9047 1.9047 8.0186 8.0186 8.5819 8.5819 8.5820 8.5820 9.3827 9.3828 k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8569 -10.8569 -10.2071 -10.2071 -10.2071 -10.2071 -4.3291 -4.3291 -2.9010 -2.9010 -2.9010 -2.9010 -0.5377 -0.5377 -0.5100 -0.5100 -0.4178 -0.4178 -0.4178 -0.4178 1.6766 1.6766 1.6766 1.6766 1.7347 1.7347 1.7483 1.7483 1.9047 1.9047 1.9047 1.9047 8.0154 8.0154 8.5796 8.5796 8.5796 8.5796 9.3814 9.3814 k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8569 -10.8569 -10.2071 -10.2071 -10.2071 -10.2071 -4.3291 -4.3291 -2.9010 -2.9010 -2.9010 -2.9010 -0.5377 -0.5377 -0.5100 -0.5100 -0.4178 -0.4178 -0.4178 -0.4178 1.6766 1.6766 1.6766 1.6766 1.7347 1.7347 1.7483 1.7483 1.9047 1.9047 1.9047 1.9047 8.0154 8.0154 8.5796 8.5796 8.5796 8.5796 9.3814 9.3814 k = 0.0100 0.0100 0.0100 ( 13589 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2921 -16.2921 -16.2921 -16.2921 -16.2632 -16.2632 -15.5783 -15.5783 -10.8566 -10.8566 -10.2073 -10.2073 -10.2073 -10.2073 -4.3291 -4.3291 -2.9010 -2.9010 -2.9008 -2.9008 -0.6027 -0.6027 -0.5000 -0.5000 -0.4165 -0.4165 -0.3618 -0.3618 1.6758 1.6758 1.6767 1.6767 1.7343 1.7343 1.7482 1.7482 1.9044 1.9044 1.9046 1.9046 8.0187 8.0187 8.5820 8.5820 8.5820 8.5820 9.3827 9.3827 k = 0.0200 0.0200 0.0200 ( 13577 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2920 -16.2920 -16.2920 -16.2920 -16.2632 -16.2632 -15.5782 -15.5782 -10.8556 -10.8556 -10.2081 -10.2081 -10.2081 -10.2081 -4.3289 -4.3289 -2.9008 -2.9008 -2.9002 -2.9002 -0.6992 -0.6992 -0.4941 -0.4941 -0.4126 -0.4126 -0.2678 -0.2678 1.6734 1.6734 1.6767 1.6767 1.7331 1.7331 1.7480 1.7480 1.9034 1.9034 1.9043 1.9043 8.0283 8.0283 8.5889 8.5889 8.5891 8.5891 9.3864 9.3864 k = 0.0300 0.0300 0.0300 ( 13559 PWs) bands (ev): -17.3156 -17.3156 -17.3156 -17.3156 -16.2920 -16.2920 -16.2920 -16.2920 -16.2632 -16.2632 -15.5781 -15.5781 -10.8539 -10.8539 -10.2094 -10.2094 -10.2094 -10.2094 -4.3285 -4.3285 -2.9006 -2.9006 -2.8991 -2.8991 -0.7999 -0.7999 -0.4869 -0.4869 -0.4061 -0.4061 -0.1691 -0.1691 1.6694 1.6694 1.6764 1.6764 1.7312 1.7312 1.7478 1.7478 1.9020 1.9020 1.9038 1.9038 8.0442 8.0442 8.6004 8.6004 8.6008 8.6008 9.3922 9.3922 k = 0.0400 0.0400 0.0400 ( 13553 PWs) bands (ev): -17.3155 -17.3155 -17.3155 -17.3155 -16.2919 -16.2919 -16.2919 -16.2919 -16.2632 -16.2632 -15.5780 -15.5780 -10.8517 -10.8517 -10.2113 -10.2113 -10.2112 -10.2112 -4.3281 -4.3281 -2.9003 -2.9003 -2.8975 -2.8975 -0.9016 -0.9016 -0.4771 -0.4771 -0.3971 -0.3971 -0.0699 -0.0699 1.6638 1.6638 1.6754 1.6754 1.7290 1.7290 1.7479 1.7479 1.9003 1.9003 1.9032 1.9032 8.0663 8.0663 8.6163 8.6163 8.6170 8.6170 9.3999 9.3999 k = 0.0500 0.0500 0.0500 ( 13553 PWs) bands (ev): -17.3155 -17.3155 -17.3155 -17.3155 -16.2918 -16.2918 -16.2918 -16.2918 -16.2632 -16.2632 -15.5779 -15.5779 -10.8487 -10.8487 -10.2136 -10.2136 -10.2134 -10.2134 -4.3276 -4.3276 -2.8999 -2.8999 -2.8956 -2.8956 -1.0035 -1.0035 -0.4648 -0.4648 -0.3854 -0.3854 0.0284 0.0284 1.6567 1.6567 1.6731 1.6731 1.7270 1.7270 1.7484 1.7484 1.8987 1.8987 1.9025 1.9025 8.0942 8.0942 8.6365 8.6365 8.6376 8.6376 9.4090 9.4090 k = 0.0600 0.0600 0.0600 ( 13565 PWs) bands (ev): -17.3154 -17.3154 -17.3154 -17.3154 -16.2916 -16.2916 -16.2916 -16.2916 -16.2632 -16.2632 -15.5777 -15.5777 -10.8451 -10.8451 -10.2164 -10.2164 -10.2162 -10.2162 -4.3269 -4.3269 -2.8994 -2.8994 -2.8934 -2.8934 -1.1051 -1.1051 -0.4497 -0.4497 -0.3712 -0.3712 0.1250 0.1250 1.6480 1.6480 1.6688 1.6688 1.7261 1.7261 1.7497 1.7497 1.8974 1.8974 1.9018 1.9018 8.1277 8.1277 8.6606 8.6606 8.6622 8.6622 9.4186 9.4186 k = 0.0700 0.0700 0.0700 ( 13583 PWs) bands (ev): -17.3153 -17.3153 -17.3153 -17.3153 -16.2915 -16.2915 -16.2915 -16.2915 -16.2632 -16.2632 -15.5776 -15.5776 -10.8409 -10.8409 -10.2197 -10.2197 -10.2194 -10.2194 -4.3262 -4.3262 -2.8989 -2.8989 -2.8909 -2.8909 -1.2061 -1.2061 -0.4320 -0.4320 -0.3545 -0.3545 0.2191 0.2191 1.6379 1.6379 1.6620 1.6620 1.7268 1.7268 1.7518 1.7518 1.8971 1.8971 1.9011 1.9011 8.1665 8.1665 8.6885 8.6885 8.6907 8.6907 9.4277 9.4277 k = 0.0800 0.0800 0.0800 ( 13595 PWs) bands (ev): -17.3152 -17.3152 -17.3152 -17.3152 -16.2913 -16.2913 -16.2913 -16.2913 -16.2632 -16.2632 -15.5773 -15.5773 -10.8360 -10.8360 -10.2234 -10.2234 -10.2231 -10.2231 -4.3255 -4.3255 -2.8984 -2.8984 -2.8881 -2.8881 -1.3065 -1.3065 -0.4116 -0.4116 -0.3352 -0.3352 0.3101 0.3101 1.6265 1.6265 1.6526 1.6526 1.7292 1.7292 1.7551 1.7551 1.8982 1.8982 1.9005 1.9005 8.2101 8.2101 8.7197 8.7197 8.7226 8.7226 9.4345 9.4345 k = 0.0900 0.0900 0.0900 ( 13589 PWs) bands (ev): -17.3151 -17.3151 -17.3151 -17.3151 -16.2911 -16.2911 -16.2911 -16.2911 -16.2632 -16.2632 -15.5771 -15.5771 -10.8306 -10.8306 -10.2276 -10.2276 -10.2272 -10.2272 -4.3247 -4.3247 -2.8980 -2.8980 -2.8851 -2.8851 -1.4061 -1.4061 -0.3886 -0.3886 -0.3134 -0.3134 0.3972 0.3972 1.6138 1.6138 1.6409 1.6409 1.7330 1.7330 1.7597 1.7597 1.9000 1.9000 1.9016 1.9016 8.2580 8.2580 8.7539 8.7539 8.7575 8.7575 9.4369 9.4369 k = 0.1000 0.1000 0.1000 ( 13568 PWs) bands (ev): -17.3150 -17.3150 -17.3150 -17.3150 -16.2908 -16.2908 -16.2908 -16.2908 -16.2632 -16.2632 -15.5768 -15.5768 -10.8245 -10.8245 -10.2322 -10.2322 -10.2317 -10.2317 -4.3239 -4.3239 -2.8975 -2.8975 -2.8819 -2.8819 -1.5047 -1.5047 -0.3630 -0.3630 -0.2892 -0.2892 0.4793 0.4793 1.5999 1.5999 1.6274 1.6274 1.7381 1.7381 1.7659 1.7659 1.8997 1.8997 1.9082 1.9082 8.3097 8.3097 8.7906 8.7906 8.7949 8.7949 9.4320 9.4320 k = 0.1100 0.1100 0.1100 ( 13586 PWs) bands (ev): -17.3149 -17.3149 -17.3149 -17.3149 -16.2906 -16.2906 -16.2906 -16.2906 -16.2633 -16.2633 -15.5765 -15.5765 -10.8178 -10.8178 -10.2373 -10.2373 -10.2366 -10.2366 -4.3232 -4.3232 -2.8972 -2.8972 -2.8787 -2.8787 -1.6022 -1.6022 -0.3348 -0.3348 -0.2625 -0.2625 0.5556 0.5556 1.5850 1.5850 1.6123 1.6123 1.7443 1.7443 1.7734 1.7734 1.8996 1.8996 1.9193 1.9193 8.3645 8.3645 8.8291 8.8291 8.8339 8.8339 9.4165 9.4165 k = 0.1200 0.1200 0.1200 ( 13583 PWs) bands (ev): -17.3148 -17.3148 -17.3148 -17.3148 -16.2903 -16.2903 -16.2903 -16.2903 -16.2633 -16.2633 -15.5762 -15.5762 -10.8106 -10.8106 -10.2427 -10.2427 -10.2419 -10.2419 -4.3224 -4.3224 -2.8970 -2.8970 -2.8756 -2.8756 -1.6986 -1.6986 -0.3041 -0.3041 -0.2333 -0.2333 0.6251 0.6251 1.5691 1.5691 1.5958 1.5958 1.7514 1.7514 1.7820 1.7820 1.8998 1.8998 1.9365 1.9365 8.4217 8.4217 8.8688 8.8688 8.8734 8.8734 9.3884 9.3884 k = 0.1300 0.1300 0.1300 ( 13580 PWs) bands (ev): -17.3146 -17.3146 -17.3146 -17.3146 -16.2900 -16.2900 -16.2900 -16.2900 -16.2633 -16.2633 -15.5759 -15.5759 -10.8028 -10.8028 -10.2484 -10.2484 -10.2476 -10.2476 -4.3218 -4.3218 -2.8969 -2.8969 -2.8724 -2.8724 -1.7937 -1.7937 -0.2709 -0.2709 -0.2019 -0.2019 0.6870 0.6870 1.5525 1.5525 1.5782 1.5782 1.7593 1.7593 1.7911 1.7911 1.9003 1.9003 1.9615 1.9615 8.4804 8.4804 8.9086 8.9086 8.9111 8.9111 9.3482 9.3482 k = 0.1400 0.1400 0.1400 ( 13589 PWs) bands (ev): -17.3145 -17.3145 -17.3145 -17.3145 -16.2897 -16.2897 -16.2897 -16.2897 -16.2633 -16.2633 -15.5756 -15.5756 -10.7944 -10.7944 -10.2545 -10.2545 -10.2535 -10.2535 -4.3213 -4.3213 -2.8969 -2.8969 -2.8695 -2.8695 -1.8876 -1.8876 -0.2353 -0.2353 -0.1681 -0.1681 0.7407 0.7407 1.5352 1.5352 1.5597 1.5597 1.7677 1.7677 1.8002 1.8002 1.9012 1.9012 1.9957 1.9957 8.5397 8.5397 8.9428 8.9428 8.9469 8.9469 9.3010 9.3010 k = 0.1500 0.1500 0.1500 ( 13595 PWs) bands (ev): -17.3143 -17.3143 -17.3143 -17.3143 -16.2894 -16.2894 -16.2894 -16.2894 -16.2633 -16.2633 -15.5752 -15.5752 -10.7855 -10.7855 -10.2609 -10.2609 -10.2598 -10.2598 -4.3208 -4.3208 -2.8972 -2.8972 -2.8668 -2.8668 -1.9800 -1.9800 -0.1974 -0.1974 -0.1320 -0.1320 0.7859 0.7859 1.5174 1.5174 1.5404 1.5404 1.7765 1.7765 1.8092 1.8092 1.9024 1.9024 2.0399 2.0399 8.5981 8.5981 8.9592 8.9592 8.9812 8.9812 9.2581 9.2581 k = 0.1600 0.1600 0.1600 ( 13607 PWs) bands (ev): -17.3142 -17.3142 -17.3142 -17.3142 -16.2890 -16.2890 -16.2890 -16.2890 -16.2634 -16.2634 -15.5749 -15.5749 -10.7761 -10.7761 -10.2676 -10.2676 -10.2663 -10.2663 -4.3206 -4.3206 -2.8977 -2.8977 -2.8643 -2.8643 -2.0709 -2.0709 -0.1571 -0.1571 -0.0937 -0.0937 0.8228 0.8228 1.4993 1.4993 1.5205 1.5205 1.7855 1.7855 1.8182 1.8182 1.9040 1.9040 2.0943 2.0943 8.6536 8.6536 8.9460 8.9460 9.0074 9.0074 9.2365 9.2365 k = 0.1700 0.1700 0.1700 ( 13586 PWs) bands (ev): -17.3140 -17.3140 -17.3140 -17.3140 -16.2887 -16.2887 -16.2887 -16.2887 -16.2634 -16.2634 -15.5745 -15.5745 -10.7663 -10.7663 -10.2745 -10.2745 -10.2731 -10.2731 -4.3205 -4.3205 -2.8984 -2.8984 -2.8623 -2.8623 -2.1602 -2.1602 -0.1147 -0.1147 -0.0533 -0.0533 0.8521 0.8521 1.4809 1.4809 1.5001 1.5001 1.7944 1.7944 1.8274 1.8274 1.9060 1.9060 2.1582 2.1582 8.7023 8.7023 8.8988 8.8988 9.0185 9.0185 9.2439 9.2439 k = 0.1800 0.1800 0.1800 ( 13613 PWs) bands (ev): -17.3138 -17.3138 -17.3138 -17.3138 -16.2883 -16.2883 -16.2883 -16.2883 -16.2634 -16.2634 -15.5741 -15.5741 -10.7559 -10.7559 -10.2816 -10.2816 -10.2801 -10.2801 -4.3206 -4.3206 -2.8994 -2.8994 -2.8607 -2.8607 -2.2479 -2.2479 -0.0701 -0.0701 -0.0108 -0.0108 0.8746 0.8746 1.4624 1.4624 1.4794 1.4794 1.8030 1.8030 1.8372 1.8372 1.9084 1.9084 2.2310 2.2310 8.7292 8.7292 8.8404 8.8404 9.0054 9.0054 9.2694 9.2694 k = 0.1900 0.1900 0.1900 ( 13595 PWs) bands (ev): -17.3137 -17.3137 -17.3137 -17.3137 -16.2879 -16.2879 -16.2879 -16.2879 -16.2634 -16.2634 -15.5737 -15.5737 -10.7452 -10.7452 -10.2890 -10.2890 -10.2872 -10.2872 -4.3209 -4.3209 -2.9006 -2.9006 -2.8596 -2.8596 -2.3339 -2.3339 -0.0234 -0.0234 0.0336 0.0336 0.8914 0.8914 1.4439 1.4439 1.4586 1.4586 1.8113 1.8113 1.8478 1.8478 1.9114 1.9114 2.3114 2.3114 8.6865 8.6865 8.8261 8.8261 8.9627 8.9627 9.2975 9.2975 k = 0.2000 0.2000 0.2000 ( 13589 PWs) bands (ev): -17.3135 -17.3135 -17.3135 -17.3135 -16.2876 -16.2876 -16.2875 -16.2875 -16.2635 -16.2635 -15.5733 -15.5733 -10.7341 -10.7341 -10.2964 -10.2964 -10.2945 -10.2945 -4.3214 -4.3214 -2.9022 -2.9022 -2.8592 -2.8592 -2.4181 -2.4181 0.0252 0.0252 0.0799 0.0799 0.9038 0.9038 1.4256 1.4256 1.4377 1.4377 1.8194 1.8194 1.8592 1.8592 1.9148 1.9148 2.3985 2.3985 8.5944 8.5944 8.8371 8.8371 8.8932 8.8932 9.3156 9.3156 k = 0.2100 0.2100 0.2100 ( 13583 PWs) bands (ev): -17.3133 -17.3133 -17.3133 -17.3133 -16.2872 -16.2872 -16.2871 -16.2871 -16.2635 -16.2635 -15.5729 -15.5729 -10.7226 -10.7226 -10.3040 -10.3040 -10.3020 -10.3020 -4.3222 -4.3222 -2.9040 -2.9040 -2.8593 -2.8593 -2.5003 -2.5003 0.0757 0.0757 0.1279 0.1279 0.9126 0.9126 1.4075 1.4075 1.4169 1.4169 1.8274 1.8274 1.8713 1.8713 1.9187 1.9187 2.4912 2.4912 8.4889 8.4889 8.8048 8.8048 8.8352 8.8352 9.3237 9.3237 k = 0.2200 0.2200 0.2200 ( 13586 PWs) bands (ev): -17.3131 -17.3131 -17.3131 -17.3131 -16.2868 -16.2868 -16.2867 -16.2867 -16.2635 -16.2635 -15.5725 -15.5725 -10.7107 -10.7107 -10.3117 -10.3117 -10.3095 -10.3095 -4.3232 -4.3232 -2.9061 -2.9061 -2.8603 -2.8603 -2.5806 -2.5806 0.1279 0.1279 0.1776 0.1776 0.9189 0.9189 1.3897 1.3897 1.3962 1.3962 1.8354 1.8354 1.8841 1.8841 1.9232 1.9232 2.5886 2.5886 8.3776 8.3776 8.7043 8.7043 8.8112 8.8112 9.3344 9.3344 k = 0.2300 0.2300 0.2300 ( 13598 PWs) bands (ev): -17.3129 -17.3129 -17.3129 -17.3129 -16.2863 -16.2863 -16.2863 -16.2863 -16.2635 -16.2635 -15.5721 -15.5721 -10.6986 -10.6986 -10.3194 -10.3194 -10.3171 -10.3171 -4.3245 -4.3245 -2.9085 -2.9085 -2.8621 -2.8621 -2.6586 -2.6586 0.1816 0.1816 0.2288 0.2288 0.9235 0.9235 1.3723 1.3723 1.3758 1.3758 1.8434 1.8434 1.8974 1.8974 1.9282 1.9282 2.6900 2.6900 8.2629 8.2629 8.5964 8.5964 8.7654 8.7654 9.3546 9.3546 k = 0.2400 0.2400 0.2400 ( 13589 PWs) bands (ev): -17.3127 -17.3127 -17.3127 -17.3127 -16.2859 -16.2859 -16.2859 -16.2859 -16.2636 -16.2636 -15.5717 -15.5717 -10.6863 -10.6863 -10.3272 -10.3272 -10.3247 -10.3247 -4.3260 -4.3260 -2.9112 -2.9112 -2.8651 -2.8651 -2.7341 -2.7341 0.2369 0.2369 0.2814 0.2814 0.9272 0.9272 1.3554 1.3554 1.3558 1.3558 1.8517 1.8517 1.9111 1.9111 1.9338 1.9338 2.7946 2.7946 8.1461 8.1461 8.4838 8.4838 8.7022 8.7022 9.3833 9.3833 k = 0.2500 0.2500 0.2500 ( 13601 PWs) bands (ev): -17.3125 -17.3125 -17.3125 -17.3125 -16.2855 -16.2855 -16.2855 -16.2855 -16.2636 -16.2636 -15.5714 -15.5714 -10.6738 -10.6738 -10.3349 -10.3349 -10.3323 -10.3323 -4.3278 -4.3278 -2.9142 -2.9142 -2.8710 -2.8710 -2.8052 -2.8052 0.2934 0.2934 0.3351 0.3351 0.9303 0.9303 1.3362 1.3362 1.3390 1.3390 1.8604 1.8604 1.9251 1.9251 1.9399 1.9399 2.9020 2.9020 8.0281 8.0281 8.3684 8.3684 8.6263 8.6263 9.4172 9.4172 k = 0.2600 0.2600 0.2600 ( 13589 PWs) bands (ev): -17.3123 -17.3123 -17.3123 -17.3123 -16.2851 -16.2851 -16.2851 -16.2851 -16.2636 -16.2636 -15.5710 -15.5710 -10.6611 -10.6611 -10.3426 -10.3426 -10.3399 -10.3399 -4.3298 -4.3298 -2.9175 -2.9175 -2.8965 -2.8965 -2.8553 -2.8553 0.3511 0.3511 0.3899 0.3899 0.9334 0.9334 1.3171 1.3171 1.3233 1.3233 1.8693 1.8693 1.9393 1.9393 1.9467 1.9467 3.0117 3.0117 7.9094 7.9094 8.2513 8.2513 8.5415 8.5415 9.4536 9.4536 k = 0.2700 0.2700 0.2700 ( 13595 PWs) bands (ev): -17.3121 -17.3121 -17.3121 -17.3121 -16.2847 -16.2847 -16.2847 -16.2847 -16.2636 -16.2636 -15.5706 -15.5706 -10.6483 -10.6483 -10.3503 -10.3503 -10.3474 -10.3474 -4.3320 -4.3320 -2.9578 -2.9578 -2.9210 -2.9210 -2.8680 -2.8680 0.4096 0.4096 0.4455 0.4455 0.9369 0.9369 1.2986 1.2986 1.3082 1.3082 1.8787 1.8787 1.9536 1.9536 1.9540 1.9540 3.1233 3.1233 7.7906 7.7906 8.1336 8.1336 8.4505 8.4505 9.4903 9.4903 k = 0.2800 0.2800 0.2800 ( 13571 PWs) bands (ev): -17.3119 -17.3119 -17.3119 -17.3119 -16.2843 -16.2843 -16.2842 -16.2842 -16.2637 -16.2637 -15.5703 -15.5703 -10.6354 -10.6354 -10.3578 -10.3578 -10.3548 -10.3548 -4.3344 -4.3344 -3.0237 -3.0237 -2.9247 -2.9247 -2.8744 -2.8744 0.4690 0.4690 0.5017 0.5017 0.9409 0.9409 1.2807 1.2807 1.2939 1.2939 1.8885 1.8885 1.9619 1.9619 1.9681 1.9681 3.2364 3.2364 7.6721 7.6721 8.0158 8.0158 8.3551 8.3551 9.5263 9.5263 k = 0.2900 0.2900 0.2900 ( 13583 PWs) bands (ev): -17.3117 -17.3117 -17.3117 -17.3117 -16.2839 -16.2839 -16.2838 -16.2838 -16.2637 -16.2637 -15.5699 -15.5699 -10.6226 -10.6226 -10.3653 -10.3653 -10.3621 -10.3621 -4.3371 -4.3371 -3.0882 -3.0882 -2.9286 -2.9286 -2.8804 -2.8804 0.5288 0.5288 0.5583 0.5583 0.9457 0.9457 1.2635 1.2635 1.2803 1.2803 1.8987 1.8987 1.9705 1.9705 1.9825 1.9825 3.3509 3.3509 7.5543 7.5543 7.8987 7.8987 8.2564 8.2564 9.5606 9.5606 k = 0.3000 0.3000 0.3000 ( 13574 PWs) bands (ev): -17.3115 -17.3115 -17.3115 -17.3115 -16.2834 -16.2834 -16.2834 -16.2834 -16.2637 -16.2637 -15.5696 -15.5696 -10.6098 -10.6098 -10.3726 -10.3726 -10.3693 -10.3693 -4.3399 -4.3399 -3.1507 -3.1507 -2.9327 -2.9327 -2.8865 -2.8865 0.5888 0.5888 0.6149 0.6149 0.9513 0.9513 1.2470 1.2470 1.2675 1.2675 1.9094 1.9094 1.9796 1.9796 1.9968 1.9968 3.4665 3.4665 7.4375 7.4375 7.7826 7.7826 8.1553 8.1553 9.5929 9.5929 k = 0.3100 0.3100 0.3100 ( 13577 PWs) bands (ev): -17.3114 -17.3114 -17.3114 -17.3114 -16.2831 -16.2831 -16.2830 -16.2830 -16.2637 -16.2637 -15.5692 -15.5692 -10.5971 -10.5971 -10.3797 -10.3797 -10.3763 -10.3763 -4.3429 -4.3429 -3.2108 -3.2108 -2.9369 -2.9369 -2.8930 -2.8930 0.6488 0.6488 0.6714 0.6714 0.9578 0.9578 1.2313 1.2313 1.2557 1.2557 1.9205 1.9205 1.9894 1.9894 2.0110 2.0110 3.5830 3.5830 7.3223 7.3223 7.6680 7.6680 8.0525 8.0525 9.6230 9.6230 k = 0.3200 0.3200 0.3200 ( 13586 PWs) bands (ev): -17.3112 -17.3112 -17.3112 -17.3112 -16.2827 -16.2827 -16.2826 -16.2826 -16.2638 -16.2638 -15.5689 -15.5689 -10.5846 -10.5846 -10.3866 -10.3866 -10.3830 -10.3830 -4.3460 -4.3460 -3.2683 -3.2683 -2.9412 -2.9412 -2.8998 -2.8998 0.7083 0.7083 0.7274 0.7274 0.9654 0.9654 1.2164 1.2164 1.2447 1.2447 1.9321 1.9321 1.9997 1.9997 2.0249 2.0249 3.7002 3.7002 7.2088 7.2088 7.5554 7.5554 7.9485 7.9485 9.6506 9.6506 k = 0.3300 0.3300 0.3300 ( 13571 PWs) bands (ev): -17.3110 -17.3110 -17.3110 -17.3110 -16.2823 -16.2823 -16.2823 -16.2823 -16.2638 -16.2638 -15.5686 -15.5686 -10.5723 -10.5723 -10.3932 -10.3932 -10.3896 -10.3896 -4.3492 -4.3492 -3.3233 -3.3233 -2.9455 -2.9455 -2.9069 -2.9069 0.7671 0.7671 0.7825 0.7825 0.9739 0.9739 1.2024 1.2024 1.2348 1.2348 1.9441 1.9441 2.0105 2.0105 2.0386 2.0386 3.8179 3.8179 7.0975 7.0975 7.4452 7.4452 7.8436 7.8436 9.6758 9.6758 k = 0.3400 0.3400 0.3400 ( 13580 PWs) bands (ev): -17.3108 -17.3108 -17.3108 -17.3108 -16.2819 -16.2819 -16.2819 -16.2819 -16.2638 -16.2638 -15.5684 -15.5684 -10.5603 -10.5603 -10.3997 -10.3997 -10.3959 -10.3959 -4.3525 -4.3525 -3.3756 -3.3756 -2.9499 -2.9499 -2.9141 -2.9141 0.8246 0.8246 0.8362 0.8362 0.9836 0.9836 1.1893 1.1893 1.2261 1.2261 1.9565 1.9565 2.0220 2.0220 2.0520 2.0520 3.9359 3.9359 6.9888 6.9888 7.3377 7.3377 7.7381 7.7381 9.6986 9.6986 k = 0.3500 0.3500 0.3500 ( 13592 PWs) bands (ev): -17.3107 -17.3107 -17.3107 -17.3107 -16.2816 -16.2816 -16.2816 -16.2816 -16.2638 -16.2638 -15.5681 -15.5681 -10.5487 -10.5487 -10.4058 -10.4058 -10.4020 -10.4020 -4.3558 -4.3558 -3.4251 -3.4251 -2.9543 -2.9543 -2.9216 -2.9216 0.8798 0.8798 0.8880 0.8880 0.9948 0.9948 1.1772 1.1772 1.2188 1.2188 1.9692 1.9692 2.0339 2.0339 2.0651 2.0651 4.0542 4.0542 6.8830 6.8830 7.2335 7.2335 7.6323 7.6323 9.7191 9.7191 k = 0.3600 0.3600 0.3600 ( 13568 PWs) bands (ev): -17.3105 -17.3105 -17.3105 -17.3105 -16.2812 -16.2812 -16.2812 -16.2812 -16.2639 -16.2639 -15.5678 -15.5678 -10.5374 -10.5374 -10.4117 -10.4117 -10.4077 -10.4077 -4.3592 -4.3592 -3.4718 -3.4718 -2.9586 -2.9586 -2.9290 -2.9290 0.9310 0.9310 0.9372 0.9372 1.0086 1.0086 1.1662 1.1662 1.2132 1.2132 1.9823 1.9823 2.0462 2.0462 2.0777 2.0777 4.1725 4.1725 6.7805 6.7805 7.1329 7.1329 7.5263 7.5263 9.7375 9.7375 k = 0.3700 0.3700 0.3700 ( 13580 PWs) bands (ev): -17.3104 -17.3104 -17.3104 -17.3104 -16.2809 -16.2809 -16.2809 -16.2809 -16.2639 -16.2639 -15.5676 -15.5676 -10.5267 -10.5267 -10.4172 -10.4172 -10.4132 -10.4132 -4.3624 -4.3624 -3.5156 -3.5156 -2.9629 -2.9629 -2.9364 -2.9364 0.9735 0.9735 0.9829 0.9829 1.0289 1.0289 1.1567 1.1567 1.2100 1.2100 1.9957 1.9957 2.0590 2.0590 2.0898 2.0898 4.2907 4.2907 6.6816 6.6816 7.0363 7.0363 7.4205 7.4205 9.7538 9.7538 k = 0.3800 0.3800 0.3800 ( 13571 PWs) bands (ev): -17.3102 -17.3102 -17.3102 -17.3102 -16.2806 -16.2806 -16.2806 -16.2806 -16.2639 -16.2639 -15.5674 -15.5674 -10.5164 -10.5164 -10.4224 -10.4224 -10.4183 -10.4183 -4.3657 -4.3657 -3.5564 -3.5564 -2.9670 -2.9670 -2.9437 -2.9437 1.0008 1.0008 1.0237 1.0237 1.0608 1.0608 1.1496 1.1496 1.2102 1.2102 2.0092 2.0092 2.0720 2.0720 2.1014 2.1014 4.4086 4.4086 6.5868 6.5868 6.9442 6.9442 7.3150 7.3150 9.7681 9.7681 k = 0.3900 0.3900 0.3900 ( 13565 PWs) bands (ev): -17.3101 -17.3101 -17.3101 -17.3101 -16.2803 -16.2803 -16.2803 -16.2803 -16.2639 -16.2639 -15.5672 -15.5672 -10.5067 -10.5067 -10.4272 -10.4272 -10.4231 -10.4231 -4.3688 -4.3688 -3.5942 -3.5942 -2.9709 -2.9709 -2.9508 -2.9508 1.0172 1.0172 1.0577 1.0577 1.0951 1.0951 1.1490 1.1490 1.2153 1.2153 2.0227 2.0227 2.0852 2.0852 2.1125 2.1125 4.5260 4.5260 6.4965 6.4965 6.8571 6.8571 7.2100 7.2100 9.7806 9.7806 k = 0.4000 0.4000 0.4000 ( 13583 PWs) bands (ev): -17.3100 -17.3100 -17.3100 -17.3100 -16.2801 -16.2801 -16.2801 -16.2801 -16.2639 -16.2639 -15.5670 -15.5670 -10.4977 -10.4977 -10.4317 -10.4317 -10.4275 -10.4275 -4.3718 -4.3718 -3.6290 -3.6290 -2.9746 -2.9746 -2.9576 -2.9576 1.0294 1.0294 1.0829 1.0829 1.1118 1.1118 1.1680 1.1680 1.2269 1.2269 2.0362 2.0362 2.0985 2.0985 2.1231 2.1231 4.6426 4.6426 6.4110 6.4110 6.7753 6.7753 7.1058 7.1058 9.7912 9.7913 k = 0.4100 0.4100 0.4100 ( 13583 PWs) bands (ev): -17.3099 -17.3099 -17.3099 -17.3099 -16.2798 -16.2798 -16.2798 -16.2798 -16.2639 -16.2639 -15.5668 -15.5668 -10.4894 -10.4894 -10.4358 -10.4358 -10.4316 -10.4316 -4.3746 -4.3746 -3.6606 -3.6606 -2.9781 -2.9781 -2.9640 -2.9640 1.0396 1.0396 1.0989 1.0989 1.1123 1.1123 1.2023 1.2023 1.2451 1.2451 2.0494 2.0494 2.1116 2.1116 2.1330 2.1330 4.7583 4.7583 6.3306 6.3306 6.6994 6.6994 7.0027 7.0027 9.8002 9.8002 k = 0.4200 0.4200 0.4200 ( 13577 PWs) bands (ev): -17.3098 -17.3098 -17.3098 -17.3098 -16.2796 -16.2796 -16.2796 -16.2796 -16.2639 -16.2639 -15.5667 -15.5667 -10.4818 -10.4818 -10.4394 -10.4394 -10.4352 -10.4352 -4.3772 -4.3772 -3.6890 -3.6890 -2.9813 -2.9813 -2.9699 -2.9699 1.0481 1.0481 1.1077 1.1077 1.1095 1.1095 1.2382 1.2382 1.2677 1.2677 2.0621 2.0621 2.1244 2.1244 2.1423 2.1423 4.8726 4.8726 6.2556 6.2556 6.6299 6.6299 6.9012 6.9012 9.8075 9.8075 k = 0.4300 0.4300 0.4300 ( 13589 PWs) bands (ev): -17.3097 -17.3097 -17.3097 -17.3097 -16.2794 -16.2794 -16.2794 -16.2794 -16.2640 -16.2640 -15.5666 -15.5666 -10.4751 -10.4751 -10.4427 -10.4427 -10.4385 -10.4385 -4.3795 -4.3795 -3.7142 -3.7142 -2.9842 -2.9842 -2.9753 -2.9753 1.0549 1.0549 1.1071 1.1071 1.1119 1.1119 1.2716 1.2716 1.2917 1.2917 2.0741 2.0741 2.1366 2.1366 2.1509 2.1509 4.9852 4.9852 6.1861 6.1861 6.5671 6.5671 6.8021 6.8021 9.8130 9.8130 k = 0.4400 0.4400 0.4400 ( 13583 PWs) bands (ev): -17.3096 -17.3096 -17.3096 -17.3096 -16.2792 -16.2792 -16.2792 -16.2792 -16.2640 -16.2640 -15.5665 -15.5665 -10.4692 -10.4692 -10.4454 -10.4454 -10.4413 -10.4413 -4.3817 -4.3817 -3.7361 -3.7361 -2.9868 -2.9868 -2.9801 -2.9801 1.0598 1.0598 1.1058 1.1058 1.1136 1.1136 1.3014 1.3014 1.3149 1.3149 2.0850 2.0850 2.1480 2.1480 2.1589 2.1589 5.0954 5.0954 6.1221 6.1221 6.5117 6.5117 6.7063 6.7063 9.8167 9.8167 k = 0.4500 0.4500 0.4500 ( 13595 PWs) bands (ev): -17.3096 -17.3096 -17.3096 -17.3096 -16.2791 -16.2791 -16.2791 -16.2791 -16.2640 -16.2640 -15.5664 -15.5664 -10.4642 -10.4642 -10.4477 -10.4477 -10.4437 -10.4437 -4.3835 -4.3835 -3.7547 -3.7547 -2.9890 -2.9890 -2.9843 -2.9843 1.0627 1.0627 1.1061 1.1061 1.1139 1.1139 1.3271 1.3271 1.3359 1.3359 2.0946 2.0946 2.1583 2.1583 2.1660 2.1660 5.2024 5.2024 6.0632 6.0632 6.4639 6.4639 6.6155 6.6155 9.8181 9.8181 k = 0.4600 0.4600 0.4600 ( 13596 PWs) bands (ev): -17.3095 -17.3095 -17.3095 -17.3095 -16.2790 -16.2790 -16.2790 -16.2790 -16.2640 -16.2640 -15.5663 -15.5663 -10.4604 -10.4604 -10.4493 -10.4493 -10.4457 -10.4457 -4.3850 -4.3850 -3.7700 -3.7700 -2.9908 -2.9908 -2.9878 -2.9878 1.0641 1.0641 1.1074 1.1074 1.1137 1.1137 1.3483 1.3483 1.3537 1.3537 2.1028 2.1028 2.1672 2.1672 2.1721 2.1721 5.3050 5.3050 6.0086 6.0086 6.4242 6.4242 6.5321 6.5321 9.8170 9.8170 k = 0.4700 0.4700 0.4700 ( 13596 PWs) bands (ev): -17.3095 -17.3095 -17.3095 -17.3095 -16.2789 -16.2789 -16.2789 -16.2789 -16.2640 -16.2640 -15.5662 -15.5662 -10.4578 -10.4578 -10.4501 -10.4501 -10.4473 -10.4473 -4.3863 -4.3863 -3.7819 -3.7819 -2.9923 -2.9923 -2.9906 -2.9906 1.0644 1.0644 1.1092 1.1092 1.1133 1.1133 1.3650 1.3650 1.3679 1.3679 2.1093 2.1093 2.1744 2.1744 2.1772 2.1772 5.4007 5.4007 5.9575 5.9575 6.3929 6.3929 6.4595 6.4595 9.8129 9.8129 k = 0.4800 0.4800 0.4800 ( 13632 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4566 -10.4566 -10.4500 -10.4500 -10.4484 -10.4484 -4.3871 -4.3871 -3.7904 -3.7904 -2.9933 -2.9933 -2.9925 -2.9925 1.0643 1.0643 1.1109 1.1109 1.1128 1.1128 1.3770 1.3770 1.3783 1.3783 2.1140 2.1140 2.1797 2.1797 2.1810 2.1810 5.4855 5.4855 5.9099 5.9099 6.3703 6.3703 6.4021 6.4021 9.8067 9.8067 k = 0.4900 0.4900 0.4900 ( 13692 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4495 -10.4495 -10.4491 -10.4491 -4.3877 -4.3877 -3.7956 -3.7956 -2.9939 -2.9939 -2.9938 -2.9938 1.0642 1.0642 1.1120 1.1120 1.1125 1.1125 1.3842 1.3842 1.3845 1.3845 2.1168 2.1168 2.1830 2.1830 2.1833 2.1833 5.5500 5.5500 5.8704 5.8704 6.3567 6.3567 6.3650 6.3650 9.8014 9.8014 k = 0.5000 0.5000 0.5000 ( 13704 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4493 -10.4493 -10.4493 -10.4493 -4.3878 -4.3878 -3.7973 -3.7973 -2.9942 -2.9942 -2.9942 -2.9942 1.0641 1.0641 1.1124 1.1124 1.1124 1.1124 1.3866 1.3866 1.3866 1.3866 2.1178 2.1178 2.1841 2.1841 2.1841 2.1841 5.5760 5.5760 5.8531 5.8531 6.3521 6.3521 6.3521 6.3521 9.7993 9.7993 k = 0.5000 0.5000 0.5000 ( 13704 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4493 -10.4493 -10.4493 -10.4493 -4.3878 -4.3878 -3.7973 -3.7973 -2.9942 -2.9942 -2.9942 -2.9942 1.0641 1.0641 1.1124 1.1124 1.1124 1.1124 1.3866 1.3866 1.3866 1.3866 2.1178 2.1178 2.1841 2.1841 2.1841 2.1841 5.5760 5.5760 5.8531 5.8531 6.3521 6.3521 6.3521 6.3521 9.7993 9.7993 k = 0.4878 0.5000 0.4878 ( 13700 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4495 -10.4495 -10.4491 -10.4491 -4.3877 -4.3877 -3.7956 -3.7956 -2.9939 -2.9939 -2.9938 -2.9938 1.0641 1.0641 1.1120 1.1120 1.1126 1.1126 1.3833 1.3833 1.3855 1.3855 2.1168 2.1168 2.1829 2.1829 2.1834 2.1834 5.5503 5.5503 5.8701 5.8701 6.3559 6.3559 6.3657 6.3657 9.8014 9.8014 k = 0.4756 0.5000 0.4756 ( 13624 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4565 -10.4565 -10.4501 -10.4501 -10.4484 -10.4484 -4.3871 -4.3871 -3.7905 -3.7905 -2.9933 -2.9933 -2.9926 -2.9926 1.0643 1.0643 1.1107 1.1107 1.1130 1.1130 1.3733 1.3733 1.3822 1.3822 2.1140 2.1140 2.1794 2.1794 2.1814 2.1814 5.4869 5.4869 5.9085 5.9085 6.3671 6.3671 6.4050 6.4050 9.8070 9.8070 k = 0.4634 0.5000 0.4634 ( 13614 PWs) bands (ev): -17.3095 -17.3095 -17.3094 -17.3094 -16.2789 -16.2789 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4572 -10.4572 -10.4508 -10.4508 -10.4472 -10.4472 -4.3863 -4.3863 -3.7821 -3.7821 -2.9923 -2.9923 -2.9906 -2.9906 1.0644 1.0644 1.1089 1.1089 1.1136 1.1136 1.3568 1.3568 1.3766 1.3766 2.1092 2.1092 2.1736 2.1736 2.1781 2.1781 5.4048 5.4048 5.9529 5.9529 6.3862 6.3862 6.4661 6.4661 9.8143 9.8143 k = 0.4512 0.5000 0.4512 ( 13602 PWs) bands (ev): -17.3095 -17.3095 -17.3094 -17.3094 -16.2791 -16.2791 -16.2789 -16.2789 -16.2640 -16.2640 -15.5663 -15.5663 -10.4588 -10.4588 -10.4514 -10.4514 -10.4451 -10.4451 -4.3851 -4.3851 -3.7703 -3.7703 -2.9908 -2.9908 -2.9879 -2.9879 1.0640 1.0640 1.1069 1.1069 1.1143 1.1143 1.3339 1.3339 1.3689 1.3689 2.1026 2.1026 2.1657 2.1657 2.1738 2.1738 5.3133 5.3133 5.9980 5.9980 6.4135 6.4135 6.5438 6.5438 9.8212 9.8212 k = 0.4390 0.5000 0.4390 ( 13602 PWs) bands (ev): -17.3096 -17.3096 -17.3095 -17.3095 -16.2793 -16.2793 -16.2789 -16.2789 -16.2640 -16.2640 -15.5664 -15.5664 -10.4614 -10.4614 -10.4518 -10.4518 -10.4424 -10.4424 -4.3835 -4.3835 -3.7551 -3.7551 -2.9889 -2.9889 -2.9845 -2.9845 1.0625 1.0625 1.1054 1.1054 1.1149 1.1149 1.3050 1.3050 1.3592 1.3592 2.0940 2.0940 2.1561 2.1561 2.1685 2.1685 5.2170 5.2170 6.0428 6.0428 6.4498 6.4498 6.6335 6.6335 9.8267 9.8267 k = 0.4268 0.5000 0.4268 ( 13588 PWs) bands (ev): -17.3097 -17.3097 -17.3095 -17.3095 -16.2795 -16.2795 -16.2790 -16.2790 -16.2640 -16.2640 -15.5665 -15.5665 -10.4649 -10.4649 -10.4522 -10.4522 -10.4388 -10.4388 -4.3817 -4.3817 -3.7368 -3.7368 -2.9867 -2.9867 -2.9804 -2.9804 1.0593 1.0593 1.1050 1.1050 1.1149 1.1149 1.2708 1.2708 1.3478 1.3478 2.0837 2.0837 2.1448 2.1448 2.1624 2.1624 5.1183 5.1183 6.0873 6.0873 6.4956 6.4956 6.7314 6.7314 9.8308 9.8308 k = 0.4146 0.5000 0.4146 ( 13586 PWs) bands (ev): -17.3098 -17.3098 -17.3095 -17.3095 -16.2797 -16.2797 -16.2791 -16.2791 -16.2640 -16.2640 -15.5666 -15.5666 -10.4691 -10.4691 -10.4525 -10.4525 -10.4346 -10.4346 -4.3796 -4.3796 -3.7151 -3.7151 -2.9841 -2.9841 -2.9757 -2.9757 1.0543 1.0543 1.1061 1.1061 1.1134 1.1134 1.2321 1.2321 1.3348 1.3348 2.0717 2.0717 2.1320 2.1320 2.1557 2.1557 5.0187 5.0187 6.1315 6.1315 6.5514 6.5514 6.8351 6.8351 9.8337 9.8337 k = 0.4024 0.5000 0.4024 ( 13582 PWs) bands (ev): -17.3100 -17.3100 -17.3096 -17.3096 -16.2800 -16.2800 -16.2792 -16.2792 -16.2639 -16.2639 -15.5667 -15.5667 -10.4740 -10.4740 -10.4528 -10.4528 -10.4298 -10.4298 -4.3772 -4.3772 -3.6903 -3.6903 -2.9811 -2.9811 -2.9704 -2.9704 1.0474 1.0474 1.1068 1.1068 1.1094 1.1094 1.1916 1.1916 1.3210 1.3210 2.0583 2.0583 2.1179 2.1179 2.1484 2.1484 4.9192 4.9192 6.1754 6.1754 6.6171 6.6171 6.9428 6.9428 9.8354 9.8354 k = 0.3902 0.5000 0.3902 ( 13590 PWs) bands (ev): -17.3101 -17.3101 -17.3096 -17.3096 -16.2803 -16.2803 -16.2793 -16.2793 -16.2639 -16.2639 -15.5668 -15.5668 -10.4795 -10.4795 -10.4531 -10.4531 -10.4243 -10.4243 -4.3746 -4.3746 -3.6624 -3.6624 -2.9778 -2.9778 -2.9646 -2.9646 1.0390 1.0390 1.0901 1.0901 1.1127 1.1127 1.1562 1.1562 1.3072 1.3072 2.0438 2.0438 2.1027 2.1027 2.1405 2.1405 4.8204 4.8204 6.2189 6.2189 6.6925 6.6925 7.0533 7.0533 9.8359 9.8359 k = 0.3780 0.5000 0.3780 ( 13578 PWs) bands (ev): -17.3103 -17.3103 -17.3097 -17.3097 -16.2807 -16.2807 -16.2794 -16.2794 -16.2639 -16.2639 -15.5670 -15.5670 -10.4855 -10.4855 -10.4534 -10.4534 -10.4183 -10.4183 -4.3718 -4.3718 -3.6313 -3.6313 -2.9741 -2.9741 -2.9584 -2.9584 1.0284 1.0284 1.0535 1.0535 1.1172 1.1172 1.1343 1.1343 1.2947 1.2947 2.0283 2.0283 2.0865 2.0865 2.1320 2.1320 4.7229 4.7229 6.2620 6.2620 6.7769 6.7769 7.1658 7.1658 9.8353 9.8353 k = 0.3659 0.5000 0.3659 ( 13582 PWs) bands (ev): -17.3104 -17.3104 -17.3097 -17.3097 -16.2810 -16.2810 -16.2795 -16.2795 -16.2639 -16.2639 -15.5672 -15.5672 -10.4921 -10.4921 -10.4537 -10.4537 -10.4117 -10.4117 -4.3689 -4.3689 -3.5974 -3.5974 -2.9702 -2.9702 -2.9519 -2.9519 0.9966 0.9966 1.0232 1.0232 1.1170 1.1170 1.1243 1.1243 1.2849 1.2849 2.0120 2.0120 2.0695 2.0695 2.1229 2.1229 4.6271 4.6271 6.3049 6.3049 6.8696 6.8696 7.2798 7.2798 9.8333 9.8333 k = 0.3537 0.5000 0.3537 ( 13590 PWs) bands (ev): -17.3106 -17.3106 -17.3098 -17.3098 -16.2814 -16.2814 -16.2797 -16.2797 -16.2639 -16.2639 -15.5673 -15.5673 -10.4990 -10.4990 -10.4540 -10.4540 -10.4047 -10.4047 -4.3657 -4.3657 -3.5605 -3.5605 -2.9660 -2.9660 -2.9451 -2.9451 0.9389 0.9389 1.0115 1.0115 1.1000 1.1000 1.1297 1.1297 1.2793 1.2793 1.9950 1.9950 2.0518 2.0518 2.1131 2.1131 4.5334 4.5334 6.3479 6.3479 6.9695 6.9695 7.3949 7.3949 9.8299 9.8299 k = 0.3415 0.5000 0.3415 ( 13606 PWs) bands (ev): -17.3108 -17.3108 -17.3099 -17.3099 -16.2819 -16.2819 -16.2798 -16.2798 -16.2639 -16.2639 -15.5675 -15.5675 -10.5064 -10.5064 -10.4543 -10.4543 -10.3972 -10.3972 -4.3625 -4.3625 -3.5208 -3.5208 -2.9615 -2.9615 -2.9381 -2.9381 0.8762 0.8762 1.0006 1.0006 1.0773 1.0773 1.1364 1.1364 1.2785 1.2785 1.9775 1.9775 2.0336 2.0336 2.1027 2.1027 4.4421 4.4421 6.3910 6.3910 7.0756 7.0756 7.5108 7.5108 9.8250 9.8250 k = 0.3293 0.5000 0.3293 ( 13602 PWs) bands (ev): -17.3110 -17.3110 -17.3099 -17.3099 -16.2823 -16.2823 -16.2799 -16.2799 -16.2639 -16.2639 -15.5677 -15.5677 -10.5141 -10.5141 -10.4546 -10.4546 -10.3893 -10.3893 -4.3592 -4.3592 -3.4783 -3.4783 -2.9568 -2.9568 -2.9310 -2.9310 0.8108 0.8108 0.9892 0.9892 1.0498 1.0498 1.1437 1.1437 1.2822 1.2822 1.9596 1.9596 2.0151 2.0151 2.0917 2.0917 4.3534 4.3534 6.4345 6.4345 7.1872 7.1872 7.6273 7.6273 9.8186 9.8186 k = 0.3171 0.5000 0.3171 ( 13616 PWs) bands (ev): -17.3113 -17.3113 -17.3100 -17.3100 -16.2828 -16.2828 -16.2801 -16.2801 -16.2638 -16.2638 -15.5680 -15.5680 -10.5221 -10.5221 -10.4548 -10.4548 -10.3810 -10.3810 -4.3558 -4.3558 -3.4333 -3.4333 -2.9519 -2.9519 -2.9240 -2.9240 0.7437 0.7437 0.9753 0.9753 1.0199 1.0199 1.1516 1.1516 1.2897 1.2897 1.9413 1.9413 1.9964 1.9964 2.0800 2.0800 4.2677 4.2677 6.4783 6.4783 7.3032 7.3032 7.7442 7.7442 9.8104 9.8104 k = 0.3049 0.5000 0.3049 ( 13620 PWs) bands (ev): -17.3115 -17.3115 -17.3101 -17.3101 -16.2833 -16.2833 -16.2803 -16.2803 -16.2638 -16.2638 -15.5682 -15.5682 -10.5303 -10.5303 -10.4550 -10.4550 -10.3724 -10.3724 -4.3524 -4.3524 -3.3857 -3.3857 -2.9469 -2.9469 -2.9170 -2.9170 0.6755 0.6755 0.9523 0.9523 0.9950 0.9950 1.1600 1.1600 1.3003 1.3003 1.9227 1.9227 1.9776 1.9776 2.0675 2.0675 4.1850 4.1850 6.5224 6.5224 7.4230 7.4230 7.8613 7.8613 9.8006 9.8006 k = 0.2927 0.5000 0.2927 ( 13614 PWs) bands (ev): -17.3117 -17.3117 -17.3101 -17.3101 -16.2837 -16.2837 -16.2804 -16.2804 -16.2638 -16.2638 -15.5684 -15.5684 -10.5387 -10.5387 -10.4553 -10.4553 -10.3635 -10.3635 -4.3491 -4.3491 -3.3358 -3.3358 -2.9418 -2.9418 -2.9101 -2.9101 0.6069 0.6069 0.9154 0.9154 0.9806 0.9806 1.1690 1.1690 1.3132 1.3132 1.9038 1.9038 1.9589 1.9589 2.0544 2.0544 4.1055 4.1055 6.5668 6.5668 7.5457 7.5457 7.9786 7.9786 9.7891 9.7891 k = 0.2805 0.5000 0.2805 ( 13618 PWs) bands (ev): -17.3119 -17.3119 -17.3102 -17.3102 -16.2842 -16.2842 -16.2806 -16.2806 -16.2638 -16.2638 -15.5687 -15.5687 -10.5472 -10.5472 -10.4554 -10.4554 -10.3544 -10.3544 -4.3457 -4.3457 -3.2836 -3.2836 -2.9365 -2.9365 -2.9035 -2.9035 0.5383 0.5383 0.8698 0.8698 0.9721 0.9721 1.1785 1.1785 1.3281 1.3281 1.8847 1.8847 1.9405 1.9405 2.0405 2.0405 4.0294 4.0294 6.6113 6.6113 7.6707 7.6707 8.0958 8.0958 9.7758 9.7758 k = 0.2683 0.5000 0.2683 ( 13604 PWs) bands (ev): -17.3122 -17.3122 -17.3103 -17.3103 -16.2848 -16.2848 -16.2808 -16.2808 -16.2638 -16.2638 -15.5689 -15.5689 -10.5558 -10.5558 -10.4556 -10.4556 -10.3451 -10.3451 -4.3424 -4.3424 -3.2292 -3.2292 -2.9312 -2.9312 -2.8971 -2.8971 0.4701 0.4701 0.8191 0.8191 0.9665 0.9665 1.1886 1.1886 1.3445 1.3445 1.8654 1.8654 1.9224 1.9224 2.0260 2.0260 3.9568 3.9568 6.6559 6.6559 7.7973 7.7973 8.2128 8.2128 9.7608 9.7608 k = 0.2561 0.5000 0.2561 ( 13588 PWs) bands (ev): -17.3124 -17.3124 -17.3104 -17.3104 -16.2853 -16.2853 -16.2809 -16.2809 -16.2637 -16.2637 -15.5692 -15.5692 -10.5645 -10.5645 -10.4557 -10.4557 -10.3357 -10.3357 -4.3392 -4.3392 -3.1729 -3.1729 -2.9258 -2.9258 -2.8912 -2.8912 0.4027 0.4027 0.7644 0.7644 0.9629 0.9629 1.1994 1.1994 1.3623 1.3623 1.8461 1.8461 1.9047 1.9047 2.0107 2.0107 3.8876 3.8876 6.7005 6.7005 7.9250 7.9250 8.3295 8.3295 9.7442 9.7442 k = 0.2439 0.5000 0.2439 ( 13580 PWs) bands (ev): -17.3127 -17.3127 -17.3105 -17.3105 -16.2858 -16.2858 -16.2811 -16.2811 -16.2637 -16.2637 -15.5695 -15.5695 -10.5731 -10.5731 -10.4558 -10.4558 -10.3262 -10.3262 -4.3361 -4.3361 -3.1148 -3.1148 -2.9204 -2.9204 -2.8856 -2.8856 0.3364 0.3364 0.7065 0.7065 0.9610 0.9610 1.2107 1.2107 1.3810 1.3810 1.8267 1.8267 1.8875 1.8875 1.9948 1.9948 3.8220 3.8220 6.7447 6.7447 8.0529 8.0529 8.4457 8.4457 9.7258 9.7258 k = 0.2317 0.5000 0.2317 ( 13584 PWs) bands (ev): -17.3129 -17.3129 -17.3105 -17.3105 -16.2863 -16.2863 -16.2813 -16.2813 -16.2637 -16.2637 -15.5697 -15.5697 -10.5816 -10.5816 -10.4558 -10.4558 -10.3168 -10.3168 -4.3331 -4.3331 -3.0550 -3.0550 -2.9150 -2.9150 -2.8804 -2.8804 0.2717 0.2717 0.6456 0.6456 0.9608 0.9608 1.2227 1.2227 1.4007 1.4007 1.8075 1.8075 1.8708 1.8708 1.9783 1.9783 3.7599 3.7599 6.7886 6.7886 8.1807 8.1807 8.5611 8.5611 9.7058 9.7058 k = 0.2195 0.5000 0.2195 ( 13576 PWs) bands (ev): -17.3131 -17.3131 -17.3106 -17.3106 -16.2868 -16.2868 -16.2815 -16.2815 -16.2637 -16.2637 -15.5700 -15.5700 -10.5900 -10.5900 -10.4558 -10.4558 -10.3073 -10.3073 -4.3303 -4.3303 -2.9938 -2.9938 -2.9096 -2.9096 -2.8757 -2.8757 0.2088 0.2088 0.5822 0.5822 0.9623 0.9623 1.2353 1.2353 1.4210 1.4210 1.7884 1.7884 1.8547 1.8547 1.9611 1.9611 3.7014 3.7014 6.8318 6.8318 8.3076 8.3076 8.6754 8.6754 9.6840 9.6840 k = 0.2073 0.5000 0.2073 ( 13588 PWs) bands (ev): -17.3134 -17.3134 -17.3107 -17.3107 -16.2873 -16.2873 -16.2816 -16.2816 -16.2637 -16.2637 -15.5703 -15.5703 -10.5983 -10.5983 -10.4557 -10.4557 -10.2980 -10.2980 -4.3276 -4.3276 -2.9320 -2.9320 -2.9037 -2.9037 -2.8713 -2.8713 0.1479 0.1479 0.5165 0.5165 0.9653 0.9653 1.2485 1.2485 1.4418 1.4418 1.7696 1.7696 1.8392 1.8392 1.9432 1.9432 3.6463 3.6463 6.8742 6.8742 8.4331 8.4331 8.7885 8.7885 9.6606 9.6606 k = 0.1951 0.5000 0.1951 ( 13580 PWs) bands (ev): -17.3136 -17.3136 -17.3108 -17.3108 -16.2878 -16.2878 -16.2818 -16.2818 -16.2636 -16.2636 -15.5705 -15.5705 -10.6063 -10.6063 -10.4557 -10.4557 -10.2888 -10.2888 -4.3251 -4.3251 -2.9005 -2.9005 -2.8707 -2.8707 -2.8634 -2.8634 0.0893 0.0893 0.4491 0.4491 0.9698 0.9698 1.2624 1.2624 1.4629 1.4629 1.7511 1.7511 1.8244 1.8244 1.9248 1.9248 3.5946 3.5946 6.9156 6.9156 8.5564 8.5564 8.8997 8.8997 9.6354 9.6354 k = 0.1829 0.5000 0.1829 ( 13576 PWs) bands (ev): -17.3138 -17.3138 -17.3108 -17.3108 -16.2882 -16.2882 -16.2820 -16.2820 -16.2636 -16.2636 -15.5708 -15.5708 -10.6141 -10.6141 -10.4556 -10.4556 -10.2799 -10.2799 -4.3227 -4.3227 -2.8951 -2.8951 -2.8648 -2.8648 -2.8021 -2.8021 0.0332 0.0332 0.3802 0.3802 0.9758 0.9758 1.2769 1.2769 1.4841 1.4841 1.7330 1.7330 1.8103 1.8103 1.9059 1.9059 3.5464 3.5464 6.9558 6.9558 8.6771 8.6771 9.0087 9.0087 9.6086 9.6086 k = 0.1707 0.5000 0.1707 ( 13586 PWs) bands (ev): -17.3140 -17.3140 -17.3109 -17.3109 -16.2887 -16.2887 -16.2821 -16.2821 -16.2636 -16.2636 -15.5711 -15.5711 -10.6216 -10.6216 -10.4554 -10.4554 -10.2712 -10.2712 -4.3205 -4.3205 -2.8903 -2.8903 -2.8619 -2.8619 -2.7373 -2.7373 -0.0202 -0.0202 0.3102 0.3102 0.9829 0.9829 1.2920 1.2920 1.5053 1.5053 1.7155 1.7155 1.7970 1.7970 1.8865 1.8865 3.5014 3.5014 6.9945 6.9945 8.7943 8.7943 9.1148 9.1148 9.5802 9.5802 k = 0.1585 0.5000 0.1585 ( 13582 PWs) bands (ev): -17.3142 -17.3142 -17.3110 -17.3110 -16.2891 -16.2891 -16.2823 -16.2823 -16.2636 -16.2636 -15.5713 -15.5713 -10.6287 -10.6287 -10.4553 -10.4553 -10.2629 -10.2629 -4.3185 -4.3185 -2.8857 -2.8857 -2.8595 -2.8595 -2.6721 -2.6721 -0.0707 -0.0707 0.2397 0.2397 0.9912 0.9912 1.3077 1.3077 1.5263 1.5263 1.6986 1.6986 1.7844 1.7844 1.8666 1.8666 3.4597 3.4597 7.0317 7.0317 8.9073 8.9073 9.2172 9.2172 9.5504 9.5504 k = 0.1463 0.5000 0.1463 ( 13586 PWs) bands (ev): -17.3144 -17.3144 -17.3110 -17.3110 -16.2895 -16.2895 -16.2824 -16.2824 -16.2636 -16.2636 -15.5716 -15.5716 -10.6355 -10.6355 -10.4551 -10.4551 -10.2549 -10.2549 -4.3167 -4.3167 -2.8814 -2.8814 -2.8575 -2.8575 -2.6071 -2.6071 -0.1182 -0.1182 0.1692 0.1692 1.0004 1.0004 1.3241 1.3241 1.5467 1.5467 1.6823 1.6823 1.7726 1.7726 1.8464 1.8464 3.4211 3.4211 7.0670 7.0670 9.0152 9.0152 9.3148 9.3148 9.5199 9.5199 k = 0.1341 0.5000 0.1341 ( 13586 PWs) bands (ev): -17.3146 -17.3146 -17.3111 -17.3111 -16.2899 -16.2899 -16.2825 -16.2825 -16.2635 -16.2635 -15.5718 -15.5718 -10.6418 -10.6418 -10.4550 -10.4550 -10.2474 -10.2474 -4.3151 -4.3151 -2.8773 -2.8773 -2.8559 -2.8559 -2.5426 -2.5426 -0.1625 -0.1625 0.0992 0.0992 1.0103 1.0103 1.3410 1.3410 1.5665 1.5665 1.6667 1.6667 1.7617 1.7617 1.8260 1.8260 3.3856 3.3856 7.1004 7.1004 9.1169 9.1169 9.4054 9.4054 9.4908 9.4908 k = 0.1220 0.5000 0.1220 ( 13590 PWs) bands (ev): -17.3148 -17.3148 -17.3112 -17.3112 -16.2903 -16.2903 -16.2827 -16.2827 -16.2635 -16.2635 -15.5720 -15.5720 -10.6477 -10.6477 -10.4548 -10.4548 -10.2403 -10.2403 -4.3136 -4.3136 -2.8736 -2.8736 -2.8547 -2.8547 -2.4792 -2.4792 -0.2034 -0.2034 0.0303 0.0303 1.0206 1.0206 1.3584 1.3584 1.5854 1.5854 1.6520 1.6520 1.7516 1.7516 1.8054 1.8054 3.3533 3.3533 7.1315 7.1315 9.2104 9.2104 9.4504 9.4504 9.5020 9.5020 k = 0.1098 0.5000 0.1098 ( 13588 PWs) bands (ev): -17.3150 -17.3150 -17.3112 -17.3112 -16.2906 -16.2906 -16.2828 -16.2828 -16.2635 -16.2635 -15.5722 -15.5722 -10.6531 -10.6531 -10.4546 -10.4546 -10.2337 -10.2337 -4.3123 -4.3123 -2.8701 -2.8701 -2.8537 -2.8537 -2.4175 -2.4175 -0.2410 -0.2410 -0.0366 -0.0366 1.0312 1.0312 1.3764 1.3764 1.6029 1.6029 1.6382 1.6382 1.7422 1.7422 1.7850 1.7850 3.3239 3.3239 7.1603 7.1603 9.2901 9.2901 9.4319 9.4319 9.5757 9.5757 k = 0.0976 0.5000 0.0976 ( 13588 PWs) bands (ev): -17.3151 -17.3151 -17.3112 -17.3112 -16.2909 -16.2909 -16.2829 -16.2829 -16.2635 -16.2635 -15.5724 -15.5724 -10.6581 -10.6581 -10.4544 -10.4544 -10.2278 -10.2278 -4.3112 -4.3112 -2.8670 -2.8670 -2.8530 -2.8530 -2.3581 -2.3581 -0.2751 -0.2751 -0.1008 -0.1008 1.0417 1.0417 1.3948 1.3948 1.6186 1.6186 1.6258 1.6258 1.7333 1.7333 1.7652 1.7652 3.2976 3.2976 7.1865 7.1865 9.3336 9.3336 9.4385 9.4385 9.6422 9.6422 k = 0.0854 0.5000 0.0854 ( 13596 PWs) bands (ev): -17.3152 -17.3152 -17.3113 -17.3113 -16.2912 -16.2912 -16.2830 -16.2830 -16.2635 -16.2635 -15.5725 -15.5725 -10.6625 -10.6625 -10.4542 -10.4542 -10.2224 -10.2224 -4.3102 -4.3102 -2.8642 -2.8642 -2.8524 -2.8524 -2.3018 -2.3018 -0.3057 -0.3057 -0.1612 -0.1612 1.0519 1.0519 1.4135 1.4135 1.6131 1.6131 1.6336 1.6336 1.7234 1.7234 1.7478 1.7478 3.2743 3.2743 7.2100 7.2100 9.3268 9.3268 9.4876 9.4876 9.6326 9.6326 k = 0.0732 0.5000 0.0732 ( 13608 PWs) bands (ev): -17.3153 -17.3153 -17.3113 -17.3113 -16.2914 -16.2914 -16.2831 -16.2831 -16.2635 -16.2635 -15.5727 -15.5727 -10.6663 -10.6663 -10.4540 -10.4540 -10.2177 -10.2177 -4.3094 -4.3094 -2.8619 -2.8619 -2.8520 -2.8520 -2.2497 -2.2497 -0.3329 -0.3329 -0.2167 -0.2167 1.0616 1.0616 1.4325 1.4325 1.6025 1.6025 1.6456 1.6456 1.7101 1.7101 1.7356 1.7356 3.2540 3.2540 7.2307 7.2307 9.3047 9.3047 9.5448 9.5448 9.6120 9.6120 k = 0.0610 0.5000 0.0610 ( 13604 PWs) bands (ev): -17.3154 -17.3154 -17.3114 -17.3114 -16.2916 -16.2916 -16.2831 -16.2831 -16.2635 -16.2635 -15.5728 -15.5728 -10.6696 -10.6696 -10.4539 -10.4539 -10.2136 -10.2136 -4.3087 -4.3087 -2.8599 -2.8599 -2.8517 -2.8517 -2.2026 -2.2026 -0.3568 -0.3568 -0.2659 -0.2659 1.0703 1.0703 1.4517 1.4517 1.5928 1.5928 1.6548 1.6548 1.6932 1.6932 1.7293 1.7293 3.2368 3.2368 7.2484 7.2484 9.2815 9.2815 9.5940 9.5940 9.5963 9.5963 k = 0.0488 0.5000 0.0488 ( 13600 PWs) bands (ev): -17.3155 -17.3155 -17.3114 -17.3114 -16.2918 -16.2918 -16.2832 -16.2832 -16.2634 -16.2634 -15.5729 -15.5729 -10.6723 -10.6723 -10.4538 -10.4538 -10.2102 -10.2102 -4.3081 -4.3081 -2.8583 -2.8583 -2.8514 -2.8514 -2.1618 -2.1618 -0.3778 -0.3778 -0.3073 -0.3073 1.0779 1.0779 1.4707 1.4707 1.5843 1.5843 1.6599 1.6599 1.6767 1.6767 1.7266 1.7266 3.2226 3.2226 7.2631 7.2631 9.2606 9.2606 9.5799 9.5799 9.6381 9.6381 k = 0.0366 0.5000 0.0366 ( 13588 PWs) bands (ev): -17.3156 -17.3156 -17.3114 -17.3114 -16.2919 -16.2919 -16.2832 -16.2832 -16.2634 -16.2634 -15.5730 -15.5730 -10.6745 -10.6745 -10.4537 -10.4537 -10.2076 -10.2076 -4.3077 -4.3077 -2.8571 -2.8571 -2.8512 -2.8512 -2.1284 -2.1284 -0.3961 -0.3961 -0.3392 -0.3392 1.0840 1.0840 1.4892 1.4892 1.5768 1.5768 1.6527 1.6527 1.6707 1.6707 1.7259 1.7259 3.2115 3.2115 7.2746 7.2746 9.2434 9.2434 9.5686 9.5686 9.6705 9.6705 k = 0.0244 0.5000 0.0244 ( 13574 PWs) bands (ev): -17.3156 -17.3156 -17.3114 -17.3114 -16.2920 -16.2920 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6760 -10.6760 -10.4536 -10.4536 -10.2057 -10.2057 -4.3074 -4.3074 -2.8563 -2.8563 -2.8510 -2.8510 -2.1035 -2.1035 -0.4114 -0.4114 -0.3609 -0.3609 1.0886 1.0886 1.5065 1.5065 1.5699 1.5699 1.6388 1.6388 1.6719 1.6719 1.7263 1.7263 3.2036 3.2036 7.2828 7.2828 9.2306 9.2306 9.5606 9.5606 9.6933 9.6933 k = 0.0122 0.5000 0.0122 ( 13578 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6769 -10.6769 -10.4535 -10.4535 -10.2046 -10.2046 -4.3072 -4.3072 -2.8558 -2.8558 -2.8508 -2.8508 -2.0882 -2.0882 -0.4220 -0.4220 -0.3729 -0.3729 1.0914 1.0914 1.5207 1.5207 1.5635 1.5635 1.6282 1.6282 1.6729 1.6729 1.7269 1.7269 3.1989 3.1989 7.2878 7.2878 9.2228 9.2228 9.5558 9.5558 9.7067 9.7067 k = 0.0000 0.5000-0.0000 ( 13558 PWs) bands (ev): -17.3157 -17.3157 -17.3114 -17.3114 -16.2921 -16.2921 -16.2833 -16.2833 -16.2634 -16.2634 -15.5731 -15.5731 -10.6772 -10.6772 -10.4535 -10.4535 -10.2042 -10.2042 -4.3072 -4.3072 -2.8557 -2.8557 -2.8508 -2.8508 -2.0830 -2.0830 -0.4258 -0.4258 -0.3767 -0.3767 1.0924 1.0924 1.5270 1.5270 1.5602 1.5602 1.6242 1.6242 1.6732 1.6732 1.7272 1.7272 3.1973 3.1973 7.2895 7.2895 9.2202 9.2202 9.5542 9.5542 9.7111 9.7111 k = 0.5000 0.5000-0.0000 ( 13592 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4609 -10.4609 -10.4568 -10.4568 -10.4486 -10.4486 -4.3274 -4.3274 -3.0244 -3.0244 -2.9192 -2.9192 -2.8513 -2.8513 -0.2457 -0.2457 0.7868 0.7868 1.3646 1.3646 1.4508 1.4508 1.4686 1.4686 1.4690 1.4690 1.5120 1.5120 2.1505 2.1505 4.4259 4.4259 6.5848 6.5848 6.9781 6.9781 9.3882 9.3882 9.7819 9.7819 k = 0.5000 0.5000 0.0172 ( 13616 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2878 -16.2878 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4609 -10.4609 -10.4568 -10.4568 -10.4486 -10.4486 -4.3276 -4.3276 -3.0276 -3.0276 -2.9194 -2.9194 -2.8517 -2.8517 -0.2403 -0.2403 0.7877 0.7877 1.3640 1.3640 1.4331 1.4331 1.4567 1.4567 1.4877 1.4877 1.5254 1.5254 2.1505 2.1505 4.4270 4.4270 6.5831 6.5831 6.9762 6.9762 9.3715 9.3715 9.7929 9.7929 k = 0.5000 0.5000 0.0345 ( 13608 PWs) bands (ev): -17.3136 -17.3136 -17.3094 -17.3094 -16.2877 -16.2877 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4609 -10.4609 -10.4567 -10.4567 -10.4487 -10.4487 -4.3281 -4.3281 -3.0374 -3.0374 -2.9201 -2.9201 -2.8531 -2.8531 -0.2240 -0.2240 0.7905 0.7905 1.3620 1.3620 1.4095 1.4095 1.4362 1.4362 1.5139 1.5139 1.5503 1.5503 2.1507 2.1507 4.4301 4.4301 6.5779 6.5779 6.9705 6.9705 9.3261 9.3261 9.8212 9.8212 k = 0.5000 0.5000 0.0517 ( 13620 PWs) bands (ev): -17.3135 -17.3135 -17.3094 -17.3094 -16.2876 -16.2876 -16.2787 -16.2787 -16.2637 -16.2637 -15.5690 -15.5690 -10.4608 -10.4608 -10.4566 -10.4566 -10.4487 -10.4487 -4.3290 -4.3290 -3.0532 -3.0532 -2.9212 -2.9212 -2.8553 -2.8553 -0.1973 -0.1973 0.7951 0.7951 1.3576 1.3576 1.3865 1.3865 1.4167 1.4167 1.5415 1.5415 1.5783 1.5783 2.1509 2.1509 4.4354 4.4354 6.5694 6.5694 6.9612 6.9612 9.2606 9.2606 9.8581 9.8581 k = 0.5000 0.5000 0.0690 ( 13612 PWs) bands (ev): -17.3134 -17.3134 -17.3094 -17.3094 -16.2874 -16.2874 -16.2787 -16.2787 -16.2638 -16.2638 -15.5689 -15.5689 -10.4607 -10.4607 -10.4565 -10.4565 -10.4487 -10.4487 -4.3302 -4.3302 -3.0748 -3.0748 -2.9227 -2.9227 -2.8583 -2.8583 -0.1607 -0.1607 0.8014 0.8014 1.3490 1.3490 1.3643 1.3643 1.4016 1.4016 1.5699 1.5699 1.6077 1.6077 2.1512 2.1512 4.4428 4.4428 6.5576 6.5576 6.9482 6.9482 9.1817 9.1817 9.8970 9.8970 k = 0.5000 0.5000 0.0862 ( 13612 PWs) bands (ev): -17.3133 -17.3133 -17.3094 -17.3094 -16.2872 -16.2872 -16.2787 -16.2787 -16.2638 -16.2638 -15.5688 -15.5688 -10.4605 -10.4605 -10.4563 -10.4563 -10.4488 -10.4488 -4.3317 -4.3317 -3.1014 -3.1014 -2.9246 -2.9246 -2.8622 -2.8622 -0.1150 -0.1150 0.8094 0.8094 1.3353 1.3353 1.3432 1.3432 1.3922 1.3922 1.5990 1.5990 1.6379 1.6379 2.1515 2.1515 4.4524 4.4524 6.5427 6.5427 6.9318 6.9318 9.0930 9.0930 9.9342 9.9342 k = 0.5000 0.5000 0.1034 ( 13596 PWs) bands (ev): -17.3132 -17.3132 -17.3094 -17.3094 -16.2869 -16.2869 -16.2787 -16.2787 -16.2638 -16.2638 -15.5687 -15.5687 -10.4603 -10.4603 -10.4560 -10.4560 -10.4488 -10.4488 -4.3336 -4.3336 -3.1324 -3.1324 -2.9270 -2.9270 -2.8668 -2.8668 -0.0609 -0.0609 0.8190 0.8190 1.3180 1.3180 1.3231 1.3231 1.3872 1.3872 1.6287 1.6287 1.6688 1.6688 2.1520 2.1520 4.4644 4.4644 6.5248 6.5248 6.9122 6.9122 8.9965 8.9965 9.9677 9.9677 k = 0.5000 0.5000 0.1207 ( 13596 PWs) bands (ev): -17.3130 -17.3130 -17.3094 -17.3094 -16.2866 -16.2866 -16.2787 -16.2787 -16.2638 -16.2638 -15.5686 -15.5686 -10.4601 -10.4601 -10.4558 -10.4558 -10.4489 -10.4489 -4.3357 -4.3357 -3.1669 -3.1669 -2.9296 -2.9296 -2.8720 -2.8720 0.0006 0.0006 0.8301 0.8301 1.2993 1.2993 1.3040 1.3040 1.3846 1.3846 1.6589 1.6589 1.7001 1.7001 2.1525 2.1525 4.4787 4.4787 6.5042 6.5042 6.8897 6.8897 8.8936 8.8936 9.9964 9.9964 k = 0.5000 0.5000 0.1379 ( 13596 PWs) bands (ev): -17.3129 -17.3129 -17.3094 -17.3094 -16.2862 -16.2862 -16.2787 -16.2787 -16.2638 -16.2638 -15.5685 -15.5685 -10.4599 -10.4599 -10.4555 -10.4555 -10.4490 -10.4490 -4.3381 -4.3381 -3.2044 -3.2044 -2.9326 -2.9326 -2.8779 -2.8779 0.0685 0.0685 0.8424 0.8424 1.2803 1.2803 1.2860 1.2860 1.3833 1.3833 1.6894 1.6894 1.7317 1.7317 2.1531 2.1531 4.4956 4.4956 6.4811 6.4811 6.8646 6.8646 8.7851 8.7851 10.0197 10.0197 k = 0.5000 0.5000 0.1552 ( 13596 PWs) bands (ev): -17.3127 -17.3127 -17.3094 -17.3094 -16.2858 -16.2858 -16.2787 -16.2787 -16.2638 -16.2638 -15.5684 -15.5684 -10.4596 -10.4596 -10.4552 -10.4552 -10.4491 -10.4491 -4.3407 -4.3407 -3.2440 -3.2440 -2.9359 -2.9359 -2.8843 -2.8843 0.1419 0.1419 0.8560 0.8560 1.2617 1.2617 1.2690 1.2690 1.3826 1.3826 1.7201 1.7201 1.7635 1.7635 2.1538 2.1538 4.5151 4.5151 6.4558 6.4558 6.8371 6.8371 8.6713 8.6713 10.0372 10.0372 k = 0.5000 0.5000 0.1724 ( 13596 PWs) bands (ev): -17.3125 -17.3125 -17.3094 -17.3094 -16.2854 -16.2854 -16.2788 -16.2788 -16.2638 -16.2638 -15.5683 -15.5683 -10.4594 -10.4594 -10.4548 -10.4548 -10.4491 -10.4491 -4.3435 -4.3435 -3.2851 -3.2851 -2.9394 -2.9394 -2.8912 -2.8912 0.2197 0.2197 0.8705 0.8705 1.2438 1.2438 1.2532 1.2532 1.3822 1.3822 1.7510 1.7510 1.7953 1.7953 2.1545 2.1545 4.5373 4.5373 6.4286 6.4286 6.8077 6.8077 8.5530 8.5530 10.0491 10.0491 k = 0.5000 0.5000 0.1897 ( 13596 PWs) bands (ev): -17.3123 -17.3123 -17.3094 -17.3094 -16.2850 -16.2850 -16.2788 -16.2788 -16.2638 -16.2638 -15.5681 -15.5681 -10.4591 -10.4591 -10.4544 -10.4544 -10.4492 -10.4492 -4.3465 -4.3465 -3.3270 -3.3270 -2.9431 -2.9431 -2.8984 -2.8984 0.3010 0.3010 0.8858 0.8858 1.2267 1.2267 1.2383 1.2383 1.3821 1.3821 1.7817 1.7817 1.8269 1.8269 2.1553 2.1553 4.5626 4.5626 6.3997 6.3997 6.7766 6.7766 8.4303 8.4303 10.0555 10.0555 k = 0.5000 0.5000 0.2069 ( 13604 PWs) bands (ev): -17.3121 -17.3121 -17.3094 -17.3094 -16.2845 -16.2845 -16.2788 -16.2788 -16.2638 -16.2638 -15.5680 -15.5680 -10.4588 -10.4588 -10.4541 -10.4541 -10.4493 -10.4493 -4.3496 -4.3496 -3.3692 -3.3692 -2.9470 -2.9470 -2.9059 -2.9059 0.3849 0.3849 0.9018 0.9018 1.2105 1.2105 1.2246 1.2246 1.3822 1.3822 1.8122 1.8122 1.8583 1.8583 2.1561 2.1561 4.5910 4.5910 6.3696 6.3696 6.7443 6.7443 8.3037 8.3037 10.0566 10.0566 k = 0.5000 0.5000 0.2241 ( 13604 PWs) bands (ev): -17.3118 -17.3118 -17.3094 -17.3094 -16.2840 -16.2840 -16.2788 -16.2788 -16.2638 -16.2638 -15.5678 -15.5678 -10.4585 -10.4585 -10.4537 -10.4537 -10.4494 -10.4494 -4.3528 -4.3528 -3.4111 -3.4111 -2.9510 -2.9510 -2.9135 -2.9135 0.4703 0.4703 0.9182 0.9182 1.1953 1.1953 1.2118 1.2118 1.3823 1.3823 1.8424 1.8424 1.8892 1.8892 2.1571 2.1571 4.6228 4.6228 6.3384 6.3384 6.7111 6.7111 8.1736 8.1736 10.0530 10.0530 k = 0.5000 0.5000 0.2414 ( 13596 PWs) bands (ev): -17.3116 -17.3116 -17.3094 -17.3094 -16.2836 -16.2836 -16.2788 -16.2788 -16.2639 -16.2639 -15.5677 -15.5677 -10.4583 -10.4583 -10.4533 -10.4533 -10.4494 -10.4494 -4.3561 -4.3561 -3.4522 -3.4522 -2.9550 -2.9550 -2.9212 -2.9212 0.5564 0.5564 0.9348 0.9348 1.1810 1.1810 1.2001 1.2001 1.3825 1.3825 1.8720 1.8720 1.9195 1.9195 2.1581 2.1581 4.6582 4.6582 6.3067 6.3067 6.6775 6.6775 8.0405 8.0405 10.0452 10.0452 k = 0.5000 0.5000 0.2586 ( 13588 PWs) bands (ev): -17.3114 -17.3114 -17.3094 -17.3094 -16.2831 -16.2831 -16.2788 -16.2788 -16.2639 -16.2639 -15.5675 -15.5675 -10.4580 -10.4580 -10.4528 -10.4528 -10.4495 -10.4495 -4.3594 -4.3594 -3.4923 -3.4923 -2.9591 -2.9591 -2.9290 -2.9290 0.6422 0.6422 0.9514 0.9514 1.1679 1.1679 1.1894 1.1894 1.3828 1.3828 1.9008 1.9008 1.9490 1.9490 2.1591 2.1591 4.6974 4.6974 6.2746 6.2746 6.6437 6.6437 7.9048 7.9048 10.0336 10.0336 k = 0.5000 0.5000 0.2759 ( 13588 PWs) bands (ev): -17.3112 -17.3112 -17.3094 -17.3094 -16.2826 -16.2826 -16.2788 -16.2788 -16.2639 -16.2639 -15.5674 -15.5674 -10.4577 -10.4577 -10.4524 -10.4524 -10.4495 -10.4495 -4.3626 -4.3626 -3.5309 -3.5309 -2.9631 -2.9631 -2.9366 -2.9366 0.7268 0.7268 0.9679 0.9679 1.1557 1.1557 1.1798 1.1798 1.3831 1.3831 1.9287 1.9287 1.9775 1.9775 2.1603 2.1603 4.7407 4.7407 6.2425 6.2425 6.6103 6.6103 7.7670 7.7670 10.0188 10.0188 k = 0.5000 0.5000 0.2931 ( 13596 PWs) bands (ev): -17.3109 -17.3109 -17.3094 -17.3094 -16.2821 -16.2821 -16.2788 -16.2788 -16.2639 -16.2639 -15.5672 -15.5672 -10.4575 -10.4575 -10.4520 -10.4520 -10.4495 -10.4495 -4.3658 -4.3658 -3.5676 -3.5676 -2.9670 -2.9670 -2.9440 -2.9440 0.8092 0.8092 0.9839 0.9839 1.1446 1.1446 1.1714 1.1714 1.3835 1.3835 1.9554 1.9554 2.0049 2.0049 2.1615 2.1615 4.7883 4.7883 6.2106 6.2106 6.5775 6.5775 7.6278 7.6278 10.0016 10.0016 k = 0.5000 0.5000 0.3103 ( 13572 PWs) bands (ev): -17.3107 -17.3107 -17.3094 -17.3094 -16.2816 -16.2816 -16.2788 -16.2788 -16.2639 -16.2639 -15.5671 -15.5671 -10.4573 -10.4573 -10.4517 -10.4517 -10.4496 -10.4496 -4.3689 -4.3689 -3.6023 -3.6023 -2.9709 -2.9709 -2.9512 -2.9512 0.8883 0.8883 0.9992 0.9992 1.1347 1.1347 1.1642 1.1642 1.3839 1.3839 1.9808 1.9808 2.0310 2.0310 2.1628 2.1628 4.8404 4.8404 6.1793 6.1793 6.5458 6.5458 7.4878 7.4878 9.9824 9.9824 k = 0.5000 0.5000 0.3276 ( 13564 PWs) bands (ev): -17.3105 -17.3105 -17.3094 -17.3094 -16.2812 -16.2812 -16.2788 -16.2788 -16.2639 -16.2639 -15.5669 -15.5669 -10.4571 -10.4571 -10.4513 -10.4513 -10.4496 -10.4496 -4.3719 -4.3719 -3.6347 -3.6347 -2.9745 -2.9745 -2.9580 -2.9580 0.9628 0.9628 1.0137 1.0137 1.1259 1.1259 1.1589 1.1589 1.3842 1.3842 2.0045 2.0045 2.0556 2.0556 2.1643 2.1643 4.8972 4.8972 6.1488 6.1488 6.5155 6.5155 7.3479 7.3479 9.9621 9.9621 k = 0.5000 0.5000 0.3448 ( 13568 PWs) bands (ev): -17.3103 -17.3103 -17.3094 -17.3094 -16.2808 -16.2808 -16.2788 -16.2788 -16.2639 -16.2639 -15.5668 -15.5668 -10.4569 -10.4569 -10.4509 -10.4509 -10.4495 -10.4495 -4.3747 -4.3747 -3.6645 -3.6645 -2.9780 -2.9780 -2.9644 -2.9644 1.0270 1.0270 1.0303 1.0303 1.1183 1.1183 1.1568 1.1568 1.3846 1.3846 2.0265 2.0265 2.0786 2.0786 2.1660 2.1660 4.9588 4.9588 6.1191 6.1191 6.4869 6.4869 7.2088 7.2088 9.9414 9.9414 k = 0.5000 0.5000 0.3621 ( 13584 PWs) bands (ev): -17.3101 -17.3101 -17.3094 -17.3094 -16.2804 -16.2804 -16.2788 -16.2788 -16.2639 -16.2639 -15.5667 -15.5667 -10.4568 -10.4568 -10.4506 -10.4506 -10.4495 -10.4495 -4.3772 -4.3772 -3.6916 -3.6916 -2.9811 -2.9811 -2.9703 -2.9703 1.0387 1.0387 1.0844 1.0844 1.1122 1.1122 1.1637 1.1637 1.3850 1.3850 2.0463 2.0463 2.0996 2.0996 2.1678 2.1678 5.0251 5.0251 6.0903 6.0903 6.4604 6.4604 7.0719 7.0719 9.9213 9.9308 k = 0.5000 0.5000 0.3793 ( 13568 PWs) bands (ev): -17.3100 -17.3100 -17.3094 -17.3094 -16.2800 -16.2800 -16.2788 -16.2788 -16.2640 -16.2640 -15.5665 -15.5665 -10.4566 -10.4566 -10.4503 -10.4503 -10.4495 -10.4495 -4.3796 -4.3796 -3.7159 -3.7159 -2.9841 -2.9841 -2.9757 -2.9757 1.0486 1.0486 1.1077 1.1077 1.1110 1.1110 1.1928 1.1928 1.3853 1.3853 2.0639 2.0639 2.1187 2.1187 2.1699 2.1699 5.0962 5.0962 6.0623 6.0623 6.4362 6.4362 6.9383 6.9383 9.9007 9.9007 k = 0.5000 0.5000 0.3966 ( 13580 PWs) bands (ev): -17.3098 -17.3098 -17.3094 -17.3094 -16.2797 -16.2797 -16.2788 -16.2788 -16.2640 -16.2640 -15.5664 -15.5664 -10.4565 -10.4565 -10.4501 -10.4501 -10.4495 -10.4495 -4.3817 -4.3817 -3.7372 -3.7372 -2.9866 -2.9866 -2.9804 -2.9804 1.0561 1.0561 1.1051 1.1051 1.1169 1.1169 1.2367 1.2367 1.3856 1.3856 2.0791 2.0791 2.1356 2.1356 2.1723 2.1723 5.1715 5.1715 6.0346 6.0346 6.4147 6.4147 6.8100 6.8100 9.8743 9.8743 k = 0.5000 0.5000 0.4138 ( 13608 PWs) bands (ev): -17.3097 -17.3097 -17.3094 -17.3094 -16.2794 -16.2794 -16.2788 -16.2788 -16.2640 -16.2640 -15.5664 -15.5664 -10.4565 -10.4565 -10.4498 -10.4498 -10.4494 -10.4494 -4.3835 -4.3835 -3.7554 -3.7554 -2.9889 -2.9889 -2.9845 -2.9845 1.0609 1.0609 1.1047 1.1047 1.1170 1.1170 1.2799 1.2799 1.3859 1.3859 2.0916 2.0916 2.1501 2.1501 2.1748 2.1748 5.2505 5.2505 6.0064 6.0064 6.3961 6.3961 6.6893 6.6893 9.8516 9.8517 k = 0.5000 0.5000 0.4310 ( 13592 PWs) bands (ev): -17.3096 -17.3096 -17.3094 -17.3094 -16.2792 -16.2792 -16.2788 -16.2788 -16.2640 -16.2640 -15.5663 -15.5663 -10.4564 -10.4564 -10.4496 -10.4496 -10.4494 -10.4494 -4.3851 -4.3851 -3.7703 -3.7703 -2.9908 -2.9908 -2.9880 -2.9880 1.0634 1.0634 1.1060 1.1060 1.1158 1.1158 1.3172 1.3172 1.3862 1.3862 2.1015 2.1015 2.1622 2.1622 2.1775 2.1775 5.3318 5.3318 5.9763 5.9763 6.3805 6.3805 6.5796 6.5796 9.8329 9.8329 k = 0.5000 0.5000 0.4483 ( 13600 PWs) bands (ev): -17.3095 -17.3095 -17.3094 -17.3094 -16.2790 -16.2790 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4495 -10.4495 -10.4493 -10.4493 -4.3863 -4.3863 -3.7821 -3.7821 -2.9922 -2.9922 -2.9906 -2.9906 1.0642 1.0642 1.1082 1.1082 1.1145 1.1145 1.3472 1.3472 1.3864 1.3864 2.1089 2.1089 2.1717 2.1717 2.1801 2.1801 5.4129 5.4129 5.9429 5.9429 6.3682 6.3682 6.4858 6.4858 9.8183 9.8183 k = 0.5000 0.5000 0.4655 ( 13624 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2789 -16.2789 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4494 -10.4494 -10.4493 -10.4493 -4.3871 -4.3871 -3.7905 -3.7905 -2.9933 -2.9933 -2.9926 -2.9926 1.0643 1.0643 1.1104 1.1104 1.1134 1.1134 1.3690 1.3690 1.3865 1.3865 2.1139 2.1139 2.1786 2.1786 2.1822 2.1822 5.4893 5.4893 5.9056 5.9056 6.3593 6.3593 6.4133 6.4133 9.8078 9.8078 k = 0.5000 0.5000 0.4828 ( 13696 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4493 -10.4493 -10.4493 -10.4493 -4.3877 -4.3877 -3.7956 -3.7956 -2.9939 -2.9939 -2.9938 -2.9938 1.0641 1.0641 1.1119 1.1119 1.1127 1.1127 1.3822 1.3822 1.3866 1.3866 2.1168 2.1168 2.1827 2.1827 2.1836 2.1836 5.5505 5.5505 5.8699 5.8699 6.3539 6.3539 6.3677 6.3677 9.8014 9.8014 k = 0.5000 0.5000 0.5000 ( 13704 PWs) bands (ev): -17.3094 -17.3094 -17.3094 -17.3094 -16.2788 -16.2788 -16.2788 -16.2788 -16.2640 -16.2640 -15.5662 -15.5662 -10.4563 -10.4563 -10.4493 -10.4493 -10.4493 -10.4493 -4.3878 -4.3878 -3.7973 -3.7973 -2.9942 -2.9942 -2.9942 -2.9942 1.0641 1.0641 1.1124 1.1124 1.1124 1.1124 1.3866 1.3866 1.3866 1.3866 2.1178 2.1178 2.1841 2.1841 2.1841 2.1841 5.5760 5.5760 5.8531 5.8531 6.3521 6.3521 6.3521 6.3521 9.7993 9.7993 Writing output data file CsSnCl3.save init_run : 0.48s CPU 0.69s WALL ( 1 calls) electrons : 266.30s CPU 269.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 266.29s CPU 269.57s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.18s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.21s WALL ( 225 calls) cegterg : 247.05s CPU 248.93s WALL ( 520 calls) Called by sum_band: Called by *egterg: h_psi : 148.73s CPU 150.07s WALL ( 8648 calls) s_psi : 10.02s CPU 9.94s WALL ( 8648 calls) g_psi : 0.61s CPU 0.60s WALL ( 7903 calls) cdiaghg : 56.77s CPU 57.59s WALL ( 8128 calls) cegterg:over : 14.13s CPU 14.11s WALL ( 7903 calls) cegterg:upda : 16.03s CPU 16.06s WALL ( 7903 calls) cegterg:last : 6.73s CPU 6.64s WALL ( 997 calls) cdiaghg:chol : 3.34s CPU 3.36s WALL ( 8128 calls) cdiaghg:inve : 2.22s CPU 2.20s WALL ( 8128 calls) cdiaghg:para : 3.33s CPU 3.31s WALL ( 16256 calls) Called by h_psi: h_psi:vloc : 121.80s CPU 123.19s WALL ( 8648 calls) h_psi:vnl : 26.21s CPU 26.19s WALL ( 8648 calls) add_vuspsi : 13.96s CPU 14.23s WALL ( 8648 calls) General routines calbec : 12.22s CPU 11.93s WALL ( 8648 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 115.42s CPU 116.82s WALL ( 633968 calls) davcio : 0.23s CPU 0.42s WALL ( 450 calls) Parallel routines fft_scatter : 39.48s CPU 39.85s WALL ( 633983 calls) PWSCF : 4m51.33s CPU 5m14.95s WALL This run was terminated on: 17: 4:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=