Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:23 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: ./CsPbCl3.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 79 79 22 3195 3195 474 Max 80 80 23 3200 3200 479 Sum 2869 2869 793 115121 115121 17071 bravais-lattice index = 14 lattice parameter (alat) = 10.5919 a.u. unit-cell volume = 1188.2925 (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)= 10.591914 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Pb 14.00 207.20000 Pb( 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= 222 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0045045 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0045045 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0045045 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0045045 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0045045 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0045045 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0045045 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0045045 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0045045 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0045045 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0045045 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0045045 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0045045 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0045045 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0045045 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0045045 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0045045 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0045045 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0045045 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0045045 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0045045 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0045045 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0045045 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0045045 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0045045 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0045045 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0045045 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0045045 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0045045 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0045045 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0045045 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0045045 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0045045 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0045045 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0045045 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0045045 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0045045 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0045045 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0045045 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0045045 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0045045 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0045045 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0045045 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0045045 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0045045 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0045045 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0045045 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0045045 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0045045 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0045045 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0045045 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0045045 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0045045 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0045045 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0045045 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0045045 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 62) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045045 k( 63) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045045 k( 64) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045045 k( 65) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045045 k( 66) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045045 k( 67) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045045 k( 68) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045045 k( 69) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045045 k( 70) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045045 k( 71) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045045 k( 72) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045045 k( 73) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045045 k( 74) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045045 k( 75) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045045 k( 76) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045045 k( 77) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045045 k( 78) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045045 k( 79) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045045 k( 80) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045045 k( 81) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045045 k( 82) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045045 k( 83) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045045 k( 84) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045045 k( 85) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045045 k( 86) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045045 k( 87) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045045 k( 88) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045045 k( 89) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045045 k( 90) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045045 k( 91) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045045 k( 92) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045045 k( 93) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045045 k( 94) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045045 k( 95) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045045 k( 96) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045045 k( 97) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045045 k( 98) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045045 k( 99) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045045 k( 100) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045045 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 103) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045045 k( 104) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045045 k( 105) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045045 k( 106) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045045 k( 107) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045045 k( 108) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045045 k( 109) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045045 k( 110) = ( 0.0816327 0.0816326 0.0816326), wk = 0.0045045 k( 111) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045045 k( 112) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045045 k( 113) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045045 k( 114) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045045 k( 115) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045045 k( 116) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045045 k( 117) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045045 k( 118) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045045 k( 119) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045045 k( 120) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045045 k( 121) = ( 0.1938776 0.1938775 0.1938775), wk = 0.0045045 k( 122) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045045 k( 123) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045045 k( 124) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045045 k( 125) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045045 k( 126) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045045 k( 127) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045045 k( 128) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045045 k( 129) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045045 k( 130) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045045 k( 131) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045045 k( 132) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045045 k( 133) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045045 k( 134) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045045 k( 135) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045045 k( 136) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045045 k( 137) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045045 k( 138) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045045 k( 139) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045045 k( 140) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045045 k( 141) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045045 k( 142) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045045 k( 143) = ( 0.4183674 0.4183673 0.4183673), wk = 0.0045045 k( 144) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045045 k( 145) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045045 k( 146) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045045 k( 147) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045045 k( 148) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045045 k( 149) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045045 k( 150) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045045 k( 151) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 152) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 153) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045045 k( 154) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045045 k( 155) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045045 k( 156) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045045 k( 157) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045045 k( 158) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045045 k( 159) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045045 k( 160) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045045 k( 161) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045045 k( 162) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045045 k( 163) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045045 k( 164) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045045 k( 165) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045045 k( 166) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045045 k( 167) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045045 k( 168) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045045 k( 169) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045045 k( 170) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045045 k( 171) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045045 k( 172) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045045 k( 173) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045045 k( 174) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045045 k( 175) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045045 k( 176) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045045 k( 177) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045045 k( 178) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045045 k( 179) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045045 k( 180) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045045 k( 181) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045045 k( 182) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045045 k( 183) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045045 k( 184) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045045 k( 185) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045045 k( 186) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045045 k( 187) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045045 k( 188) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045045 k( 189) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045045 k( 190) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045045 k( 191) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045045 k( 192) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 193) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 194) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0045045 k( 195) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0045045 k( 196) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0045045 k( 197) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0045045 k( 198) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0045045 k( 199) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0045045 k( 200) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0045045 k( 201) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0045045 k( 202) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0045045 k( 203) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0045045 k( 204) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0045045 k( 205) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0045045 k( 206) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0045045 k( 207) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0045045 k( 208) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0045045 k( 209) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0045045 k( 210) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0045045 k( 211) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0045045 k( 212) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0045045 k( 213) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0045045 k( 214) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0045045 k( 215) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0045045 k( 216) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0045045 k( 217) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0045045 k( 218) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0045045 k( 219) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0045045 k( 220) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0045045 k( 221) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0045045 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0045045 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0045045 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0045045 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0045045 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0045045 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0045045 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0045045 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0045045 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0045045 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0045045 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0045045 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0045045 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0045045 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0045045 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0045045 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0045045 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0045045 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0045045 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0045045 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0045045 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0045045 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0045045 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0045045 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0045045 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0045045 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0045045 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0045045 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0045045 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0045045 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0045045 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0045045 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0045045 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0045045 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0045045 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0045045 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0045045 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0045045 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0045045 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0045045 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0045045 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0045045 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0045045 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0045045 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0045045 k( 48) = ( 0.2931034 0.5000000 0.0000000), wk = 0.0045045 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0045045 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0045045 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0045045 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0045045 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0045045 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0045045 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0045045 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0045045 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0045045 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0045045 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0045045 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 62) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045045 k( 63) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045045 k( 64) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045045 k( 65) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045045 k( 66) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045045 k( 67) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045045 k( 68) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045045 k( 69) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045045 k( 70) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0045045 k( 71) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045045 k( 72) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045045 k( 73) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045045 k( 74) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045045 k( 75) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045045 k( 76) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045045 k( 77) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0045045 k( 78) = ( 0.2875000 0.2875000 0.0000000), wk = 0.0045045 k( 79) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045045 k( 80) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045045 k( 81) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045045 k( 82) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045045 k( 83) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045045 k( 84) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045045 k( 85) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045045 k( 86) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045045 k( 87) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045045 k( 88) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045045 k( 89) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0045045 k( 90) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045045 k( 91) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045045 k( 92) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045045 k( 93) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045045 k( 94) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045045 k( 95) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0045045 k( 96) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045045 k( 97) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045045 k( 98) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0045045 k( 99) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045045 k( 100) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045045 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 103) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045045 k( 104) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045045 k( 105) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045045 k( 106) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045045 k( 107) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045045 k( 108) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045045 k( 109) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045045 k( 110) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0045045 k( 111) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045045 k( 112) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045045 k( 113) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045045 k( 114) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045045 k( 115) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045045 k( 116) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045045 k( 117) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045045 k( 118) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045045 k( 119) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045045 k( 120) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045045 k( 121) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0045045 k( 122) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045045 k( 123) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045045 k( 124) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045045 k( 125) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045045 k( 126) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045045 k( 127) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045045 k( 128) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045045 k( 129) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045045 k( 130) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045045 k( 131) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045045 k( 132) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045045 k( 133) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045045 k( 134) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045045 k( 135) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045045 k( 136) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045045 k( 137) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045045 k( 138) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045045 k( 139) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045045 k( 140) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045045 k( 141) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045045 k( 142) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045045 k( 143) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0045045 k( 144) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045045 k( 145) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045045 k( 146) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045045 k( 147) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045045 k( 148) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045045 k( 149) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045045 k( 150) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045045 k( 151) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 152) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 153) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045045 k( 154) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045045 k( 155) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045045 k( 156) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045045 k( 157) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045045 k( 158) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045045 k( 159) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045045 k( 160) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045045 k( 161) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045045 k( 162) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045045 k( 163) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045045 k( 164) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045045 k( 165) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045045 k( 166) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045045 k( 167) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045045 k( 168) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045045 k( 169) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045045 k( 170) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045045 k( 171) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045045 k( 172) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045045 k( 173) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045045 k( 174) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045045 k( 175) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045045 k( 176) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045045 k( 177) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045045 k( 178) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045045 k( 179) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045045 k( 180) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045045 k( 181) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045045 k( 182) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045045 k( 183) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045045 k( 184) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045045 k( 185) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045045 k( 186) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045045 k( 187) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045045 k( 188) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045045 k( 189) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045045 k( 190) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045045 k( 191) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045045 k( 192) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 193) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 194) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0045045 k( 195) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0045045 k( 196) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0045045 k( 197) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0045045 k( 198) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0045045 k( 199) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0045045 k( 200) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0045045 k( 201) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0045045 k( 202) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0045045 k( 203) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0045045 k( 204) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0045045 k( 205) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0045045 k( 206) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0045045 k( 207) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0045045 k( 208) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0045045 k( 209) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0045045 k( 210) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0045045 k( 211) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0045045 k( 212) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0045045 k( 213) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0045045 k( 214) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0045045 k( 215) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0045045 k( 216) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0045045 k( 217) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0045045 k( 218) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0045045 k( 219) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0045045 k( 220) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0045045 k( 221) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0045045 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 Dense grid: 115121 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 846, 52) NL pseudopotentials 1.28 Mb ( 423, 198) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3197) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 846, 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 : ./CsPbCl3.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 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 6.2 secs Computing kpt #: 4 total cpu time spent up to now is 7.4 secs Computing kpt #: 5 total cpu time spent up to now is 8.6 secs Computing kpt #: 6 total cpu time spent up to now is 9.8 secs Computing kpt #: 7 total cpu time spent up to now is 11.0 secs Computing kpt #: 8 total cpu time spent up to now is 12.2 secs Computing kpt #: 9 total cpu time spent up to now is 13.4 secs Computing kpt #: 10 total cpu time spent up to now is 14.6 secs Computing kpt #: 11 total cpu time spent up to now is 15.8 secs Computing kpt #: 12 total cpu time spent up to now is 17.1 secs Computing kpt #: 13 total cpu time spent up to now is 18.3 secs Computing kpt #: 14 total cpu time spent up to now is 19.5 secs Computing kpt #: 15 total cpu time spent up to now is 20.7 secs Computing kpt #: 16 total cpu time spent up to now is 21.9 secs Computing kpt #: 17 total cpu time spent up to now is 23.1 secs Computing kpt #: 18 total cpu time spent up to now is 24.3 secs Computing kpt #: 19 total cpu time spent up to now is 25.5 secs Computing kpt #: 20 total cpu time spent up to now is 26.8 secs Computing kpt #: 21 total cpu time spent up to now is 28.1 secs Computing kpt #: 22 total cpu time spent up to now is 29.4 secs Computing kpt #: 23 total cpu time spent up to now is 30.6 secs Computing kpt #: 24 total cpu time spent up to now is 31.9 secs Computing kpt #: 25 total cpu time spent up to now is 33.2 secs Computing kpt #: 26 total cpu time spent up to now is 34.4 secs Computing kpt #: 27 total cpu time spent up to now is 35.6 secs Computing kpt #: 28 total cpu time spent up to now is 36.8 secs Computing kpt #: 29 total cpu time spent up to now is 38.0 secs Computing kpt #: 30 total cpu time spent up to now is 39.4 secs Computing kpt #: 31 total cpu time spent up to now is 40.7 secs Computing kpt #: 32 total cpu time spent up to now is 41.9 secs Computing kpt #: 33 total cpu time spent up to now is 43.2 secs Computing kpt #: 34 total cpu time spent up to now is 44.3 secs Computing kpt #: 35 total cpu time spent up to now is 45.5 secs Computing kpt #: 36 total cpu time spent up to now is 46.8 secs Computing kpt #: 37 total cpu time spent up to now is 48.0 secs Computing kpt #: 38 total cpu time spent up to now is 49.3 secs Computing kpt #: 39 total cpu time spent up to now is 50.5 secs Computing kpt #: 40 total cpu time spent up to now is 51.8 secs Computing kpt #: 41 total cpu time spent up to now is 53.0 secs Computing kpt #: 42 total cpu time spent up to now is 54.3 secs Computing kpt #: 43 total cpu time spent up to now is 55.6 secs Computing kpt #: 44 total cpu time spent up to now is 56.9 secs Computing kpt #: 45 total cpu time spent up to now is 58.1 secs Computing kpt #: 46 total cpu time spent up to now is 59.3 secs Computing kpt #: 47 total cpu time spent up to now is 60.5 secs Computing kpt #: 48 total cpu time spent up to now is 61.7 secs Computing kpt #: 49 total cpu time spent up to now is 62.9 secs Computing kpt #: 50 total cpu time spent up to now is 64.2 secs Computing kpt #: 51 total cpu time spent up to now is 65.5 secs Computing kpt #: 52 total cpu time spent up to now is 66.7 secs Computing kpt #: 53 total cpu time spent up to now is 67.9 secs Computing kpt #: 54 total cpu time spent up to now is 69.2 secs Computing kpt #: 55 total cpu time spent up to now is 70.4 secs Computing kpt #: 56 total cpu time spent up to now is 71.6 secs Computing kpt #: 57 total cpu time spent up to now is 72.9 secs Computing kpt #: 58 total cpu time spent up to now is 74.1 secs Computing kpt #: 59 total cpu time spent up to now is 75.3 secs Computing kpt #: 60 total cpu time spent up to now is 76.6 secs Computing kpt #: 61 total cpu time spent up to now is 77.8 secs Computing kpt #: 62 total cpu time spent up to now is 79.0 secs Computing kpt #: 63 total cpu time spent up to now is 80.3 secs Computing kpt #: 64 total cpu time spent up to now is 81.5 secs Computing kpt #: 65 total cpu time spent up to now is 82.7 secs Computing kpt #: 66 total cpu time spent up to now is 83.9 secs Computing kpt #: 67 total cpu time spent up to now is 85.2 secs Computing kpt #: 68 total cpu time spent up to now is 86.4 secs Computing kpt #: 69 total cpu time spent up to now is 87.6 secs Computing kpt #: 70 total cpu time spent up to now is 88.8 secs Computing kpt #: 71 total cpu time spent up to now is 90.1 secs Computing kpt #: 72 total cpu time spent up to now is 91.3 secs Computing kpt #: 73 total cpu time spent up to now is 92.5 secs Computing kpt #: 74 total cpu time spent up to now is 93.7 secs Computing kpt #: 75 total cpu time spent up to now is 95.0 secs Computing kpt #: 76 total cpu time spent up to now is 96.2 secs Computing kpt #: 77 total cpu time spent up to now is 97.5 secs Computing kpt #: 78 total cpu time spent up to now is 98.7 secs Computing kpt #: 79 total cpu time spent up to now is 99.9 secs Computing kpt #: 80 total cpu time spent up to now is 101.1 secs Computing kpt #: 81 total cpu time spent up to now is 102.3 secs Computing kpt #: 82 total cpu time spent up to now is 103.5 secs Computing kpt #: 83 total cpu time spent up to now is 104.8 secs Computing kpt #: 84 total cpu time spent up to now is 106.0 secs Computing kpt #: 85 total cpu time spent up to now is 107.2 secs Computing kpt #: 86 total cpu time spent up to now is 108.5 secs Computing kpt #: 87 total cpu time spent up to now is 110.1 secs Computing kpt #: 88 total cpu time spent up to now is 111.2 secs Computing kpt #: 89 total cpu time spent up to now is 112.4 secs Computing kpt #: 90 total cpu time spent up to now is 113.6 secs Computing kpt #: 91 total cpu time spent up to now is 114.7 secs Computing kpt #: 92 total cpu time spent up to now is 115.9 secs Computing kpt #: 93 total cpu time spent up to now is 117.1 secs Computing kpt #: 94 total cpu time spent up to now is 118.2 secs Computing kpt #: 95 total cpu time spent up to now is 119.4 secs Computing kpt #: 96 total cpu time spent up to now is 120.6 secs Computing kpt #: 97 total cpu time spent up to now is 121.7 secs Computing kpt #: 98 total cpu time spent up to now is 122.9 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 125.2 secs Computing kpt #: 101 total cpu time spent up to now is 126.4 secs Computing kpt #: 102 total cpu time spent up to now is 127.5 secs Computing kpt #: 103 total cpu time spent up to now is 128.6 secs Computing kpt #: 104 total cpu time spent up to now is 129.8 secs Computing kpt #: 105 total cpu time spent up to now is 130.9 secs Computing kpt #: 106 total cpu time spent up to now is 132.1 secs Computing kpt #: 107 total cpu time spent up to now is 133.3 secs Computing kpt #: 108 total cpu time spent up to now is 134.4 secs Computing kpt #: 109 total cpu time spent up to now is 135.6 secs Computing kpt #: 110 total cpu time spent up to now is 136.7 secs Computing kpt #: 111 total cpu time spent up to now is 137.9 secs Computing kpt #: 112 total cpu time spent up to now is 139.0 secs Computing kpt #: 113 total cpu time spent up to now is 140.2 secs Computing kpt #: 114 total cpu time spent up to now is 141.4 secs Computing kpt #: 115 total cpu time spent up to now is 142.6 secs Computing kpt #: 116 total cpu time spent up to now is 143.8 secs Computing kpt #: 117 total cpu time spent up to now is 145.0 secs Computing kpt #: 118 total cpu time spent up to now is 146.2 secs Computing kpt #: 119 total cpu time spent up to now is 147.4 secs Computing kpt #: 120 total cpu time spent up to now is 148.6 secs Computing kpt #: 121 total cpu time spent up to now is 149.8 secs Computing kpt #: 122 total cpu time spent up to now is 150.9 secs Computing kpt #: 123 total cpu time spent up to now is 152.1 secs Computing kpt #: 124 total cpu time spent up to now is 153.3 secs Computing kpt #: 125 total cpu time spent up to now is 154.5 secs Computing kpt #: 126 total cpu time spent up to now is 155.6 secs Computing kpt #: 127 total cpu time spent up to now is 156.8 secs Computing kpt #: 128 total cpu time spent up to now is 157.9 secs Computing kpt #: 129 total cpu time spent up to now is 159.0 secs Computing kpt #: 130 total cpu time spent up to now is 160.1 secs Computing kpt #: 131 total cpu time spent up to now is 161.2 secs Computing kpt #: 132 total cpu time spent up to now is 162.3 secs Computing kpt #: 133 total cpu time spent up to now is 163.5 secs Computing kpt #: 134 total cpu time spent up to now is 164.6 secs Computing kpt #: 135 total cpu time spent up to now is 165.7 secs Computing kpt #: 136 total cpu time spent up to now is 166.8 secs Computing kpt #: 137 total cpu time spent up to now is 167.9 secs Computing kpt #: 138 total cpu time spent up to now is 169.1 secs Computing kpt #: 139 total cpu time spent up to now is 170.2 secs Computing kpt #: 140 total cpu time spent up to now is 171.4 secs Computing kpt #: 141 total cpu time spent up to now is 172.5 secs Computing kpt #: 142 total cpu time spent up to now is 173.7 secs Computing kpt #: 143 total cpu time spent up to now is 174.9 secs Computing kpt #: 144 total cpu time spent up to now is 176.1 secs Computing kpt #: 145 total cpu time spent up to now is 177.3 secs Computing kpt #: 146 total cpu time spent up to now is 178.6 secs Computing kpt #: 147 total cpu time spent up to now is 179.8 secs Computing kpt #: 148 total cpu time spent up to now is 181.6 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 185.6 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 187.3 secs Computing kpt #: 153 total cpu time spent up to now is 189.2 secs Computing kpt #: 154 total cpu time spent up to now is 191.1 secs Computing kpt #: 155 total cpu time spent up to now is 193.0 secs Computing kpt #: 156 total cpu time spent up to now is 194.5 secs Computing kpt #: 157 total cpu time spent up to now is 196.1 secs Computing kpt #: 158 total cpu time spent up to now is 197.3 secs Computing kpt #: 159 total cpu time spent up to now is 198.5 secs Computing kpt #: 160 total cpu time spent up to now is 199.7 secs Computing kpt #: 161 total cpu time spent up to now is 200.9 secs Computing kpt #: 162 total cpu time spent up to now is 202.1 secs Computing kpt #: 163 total cpu time spent up to now is 203.3 secs Computing kpt #: 164 total cpu time spent up to now is 204.5 secs Computing kpt #: 165 total cpu time spent up to now is 205.6 secs Computing kpt #: 166 total cpu time spent up to now is 206.8 secs Computing kpt #: 167 total cpu time spent up to now is 207.9 secs Computing kpt #: 168 total cpu time spent up to now is 209.1 secs Computing kpt #: 169 total cpu time spent up to now is 210.2 secs Computing kpt #: 170 total cpu time spent up to now is 211.4 secs Computing kpt #: 171 total cpu time spent up to now is 212.6 secs Computing kpt #: 172 total cpu time spent up to now is 213.7 secs Computing kpt #: 173 total cpu time spent up to now is 214.9 secs Computing kpt #: 174 total cpu time spent up to now is 216.0 secs Computing kpt #: 175 total cpu time spent up to now is 217.2 secs Computing kpt #: 176 total cpu time spent up to now is 218.3 secs Computing kpt #: 177 total cpu time spent up to now is 219.4 secs Computing kpt #: 178 total cpu time spent up to now is 220.6 secs Computing kpt #: 179 total cpu time spent up to now is 221.7 secs Computing kpt #: 180 total cpu time spent up to now is 222.9 secs Computing kpt #: 181 total cpu time spent up to now is 224.0 secs Computing kpt #: 182 total cpu time spent up to now is 225.2 secs Computing kpt #: 183 total cpu time spent up to now is 226.5 secs Computing kpt #: 184 total cpu time spent up to now is 227.8 secs Computing kpt #: 185 total cpu time spent up to now is 229.1 secs Computing kpt #: 186 total cpu time spent up to now is 230.3 secs Computing kpt #: 187 total cpu time spent up to now is 231.4 secs Computing kpt #: 188 total cpu time spent up to now is 232.6 secs Computing kpt #: 189 total cpu time spent up to now is 233.8 secs Computing kpt #: 190 total cpu time spent up to now is 235.0 secs Computing kpt #: 191 total cpu time spent up to now is 236.2 secs Computing kpt #: 192 total cpu time spent up to now is 237.4 secs Computing kpt #: 193 total cpu time spent up to now is 238.7 secs Computing kpt #: 194 total cpu time spent up to now is 239.9 secs Computing kpt #: 195 total cpu time spent up to now is 241.0 secs Computing kpt #: 196 total cpu time spent up to now is 242.2 secs Computing kpt #: 197 total cpu time spent up to now is 243.4 secs Computing kpt #: 198 total cpu time spent up to now is 244.6 secs Computing kpt #: 199 total cpu time spent up to now is 245.8 secs Computing kpt #: 200 total cpu time spent up to now is 247.0 secs Computing kpt #: 201 total cpu time spent up to now is 248.2 secs Computing kpt #: 202 total cpu time spent up to now is 249.5 secs Computing kpt #: 203 total cpu time spent up to now is 250.7 secs Computing kpt #: 204 total cpu time spent up to now is 252.0 secs Computing kpt #: 205 total cpu time spent up to now is 253.3 secs Computing kpt #: 206 total cpu time spent up to now is 254.6 secs Computing kpt #: 207 total cpu time spent up to now is 256.0 secs Computing kpt #: 208 total cpu time spent up to now is 257.5 secs Computing kpt #: 209 total cpu time spent up to now is 259.0 secs Computing kpt #: 210 total cpu time spent up to now is 260.4 secs Computing kpt #: 211 total cpu time spent up to now is 262.0 secs Computing kpt #: 212 total cpu time spent up to now is 264.2 secs Computing kpt #: 213 total cpu time spent up to now is 266.0 secs Computing kpt #: 214 total cpu time spent up to now is 267.8 secs Computing kpt #: 215 total cpu time spent up to now is 269.8 secs Computing kpt #: 216 total cpu time spent up to now is 270.9 secs Computing kpt #: 217 total cpu time spent up to now is 272.0 secs Computing kpt #: 218 total cpu time spent up to now is 272.9 secs Computing kpt #: 219 total cpu time spent up to now is 273.8 secs Computing kpt #: 220 total cpu time spent up to now is 274.7 secs Computing kpt #: 221 total cpu time spent up to now is 275.6 secs Computing kpt #: 222 total cpu time spent up to now is 276.5 secs ethr = 2.27E-08, avg # of iterations = 30.0 total cpu time spent up to now is 276.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7837 -13.7837 -11.4714 -11.4714 -11.4714 -11.4714 -11.1621 -11.1621 -10.9302 -10.9302 -9.9421 -9.9421 -9.9421 -9.9421 -4.5957 -4.5957 -3.1523 -3.1523 -3.1523 -3.1523 -2.2970 -2.2970 -0.7110 -0.7110 -0.3222 -0.3222 -0.3222 -0.3222 1.5726 1.5726 1.5726 1.5726 1.6098 1.6098 1.6301 1.6301 1.7650 1.7650 1.7650 1.7650 7.6883 7.6883 8.4053 8.4053 8.4053 8.4053 9.0598 9.0598 k = 0.0000 0.0172-0.0000 ( 14343 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7836 -13.7836 -11.4714 -11.4714 -11.4711 -11.4711 -11.1621 -11.1621 -10.9299 -10.9299 -9.9430 -9.9430 -9.9420 -9.9420 -4.5957 -4.5957 -3.1523 -3.1523 -3.1522 -3.1522 -2.3026 -2.3026 -0.7079 -0.7079 -0.3221 -0.3221 -0.3169 -0.3169 1.5722 1.5722 1.5723 1.5723 1.6096 1.6096 1.6298 1.6298 1.7647 1.7647 1.7648 1.7648 7.6912 7.6912 8.4074 8.4074 8.4074 8.4074 9.0536 9.0536 k = 0.0000 0.0345-0.0000 ( 14327 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7834 -13.7834 -11.4714 -11.4714 -11.4701 -11.4701 -11.1621 -11.1621 -10.9289 -10.9289 -9.9460 -9.9460 -9.9420 -9.9420 -4.5956 -4.5956 -3.1521 -3.1521 -3.1519 -3.1519 -2.3190 -2.3190 -0.6990 -0.6990 -0.3216 -0.3216 -0.3005 -0.3005 1.5713 1.5713 1.5714 1.5714 1.6089 1.6089 1.6288 1.6288 1.7636 1.7636 1.7642 1.7642 7.7001 7.7001 8.4137 8.4137 8.4139 8.4139 9.0360 9.0360 k = 0.0000 0.0517-0.0000 ( 14331 PWs) bands (ev): -15.8562 -15.8562 -13.7837 -13.7837 -13.7831 -13.7831 -11.4714 -11.4714 -11.4685 -11.4685 -11.1622 -11.1622 -10.9272 -10.9272 -9.9509 -9.9509 -9.9420 -9.9420 -4.5953 -4.5953 -3.1518 -3.1518 -3.1514 -3.1514 -2.3451 -2.3451 -0.6860 -0.6860 -0.3209 -0.3209 -0.2726 -0.2726 1.5697 1.5697 1.5699 1.5699 1.6079 1.6079 1.6273 1.6273 1.7619 1.7619 1.7632 1.7632 7.7147 7.7147 8.4242 8.4242 8.4247 8.4247 9.0092 9.0092 k = 0.0000 0.0690-0.0000 ( 14319 PWs) bands (ev): -15.8562 -15.8562 -13.7837 -13.7837 -13.7826 -13.7826 -11.4714 -11.4714 -11.4664 -11.4664 -11.1622 -11.1622 -10.9247 -10.9247 -9.9577 -9.9577 -9.9420 -9.9420 -4.5950 -4.5950 -3.1513 -3.1513 -3.1507 -3.1507 -2.3797 -2.3797 -0.6709 -0.6709 -0.3198 -0.3198 -0.2328 -0.2328 1.5675 1.5675 1.5678 1.5678 1.6064 1.6064 1.6252 1.6252 1.7594 1.7594 1.7619 1.7619 7.7349 7.7349 8.4388 8.4388 8.4396 8.4396 8.9753 8.9753 k = 0.0000 0.0862-0.0000 ( 14314 PWs) bands (ev): -15.8561 -15.8561 -13.7837 -13.7837 -13.7821 -13.7821 -11.4714 -11.4714 -11.4636 -11.4636 -11.1622 -11.1622 -10.9216 -10.9216 -9.9665 -9.9665 -9.9419 -9.9419 -4.5946 -4.5946 -3.1508 -3.1508 -3.1498 -3.1498 -2.4211 -2.4211 -0.6555 -0.6555 -0.3185 -0.3185 -0.1810 -0.1810 1.5646 1.5646 1.5652 1.5652 1.6048 1.6048 1.6225 1.6225 1.7563 1.7563 1.7605 1.7605 7.7606 7.7606 8.4576 8.4576 8.4586 8.4586 8.9354 8.9354 k = 0.0000 0.1034-0.0000 ( 14342 PWs) bands (ev): -15.8560 -15.8560 -13.7837 -13.7837 -13.7814 -13.7814 -11.4714 -11.4714 -11.4603 -11.4603 -11.1623 -11.1623 -10.9177 -10.9177 -9.9771 -9.9771 -9.9419 -9.9419 -4.5941 -4.5941 -3.1502 -3.1502 -3.1488 -3.1488 -2.4677 -2.4677 -0.6410 -0.6410 -0.3168 -0.3168 -0.1181 -0.1181 1.5611 1.5611 1.5621 1.5621 1.6030 1.6030 1.6193 1.6193 1.7526 1.7526 1.7593 1.7593 7.7913 7.7913 8.4803 8.4803 8.4816 8.4816 8.8901 8.8901 k = 0.0000 0.1207-0.0000 ( 14326 PWs) bands (ev): -15.8558 -15.8558 -13.7837 -13.7837 -13.7805 -13.7805 -11.4714 -11.4714 -11.4564 -11.4564 -11.1623 -11.1623 -10.9130 -10.9130 -9.9895 -9.9895 -9.9418 -9.9418 -4.5936 -4.5936 -3.1494 -3.1494 -3.1475 -3.1475 -2.5179 -2.5179 -0.6280 -0.6280 -0.3150 -0.3150 -0.0454 -0.0454 1.5571 1.5571 1.5585 1.5585 1.6013 1.6013 1.6157 1.6157 1.7482 1.7482 1.7585 1.7585 7.8268 7.8268 8.5067 8.5067 8.5084 8.5084 8.8399 8.8399 k = 0.0000 0.1379-0.0000 ( 14346 PWs) bands (ev): -15.8557 -15.8557 -13.7837 -13.7837 -13.7796 -13.7796 -11.4714 -11.4714 -11.4521 -11.4521 -11.1624 -11.1624 -10.9074 -10.9074 -10.0037 -10.0037 -9.9417 -9.9417 -4.5930 -4.5930 -3.1487 -3.1487 -3.1462 -3.1462 -2.5705 -2.5705 -0.6166 -0.6166 -0.3129 -0.3129 0.0352 0.0352 1.5524 1.5524 1.5545 1.5545 1.5996 1.5996 1.6116 1.6116 1.7433 1.7433 1.7586 1.7586 7.8663 7.8663 8.5363 8.5363 8.5388 8.5388 8.7853 8.7853 k = 0.0000 0.1552-0.0000 ( 14354 PWs) bands (ev): -15.8555 -15.8555 -13.7837 -13.7837 -13.7787 -13.7787 -11.4714 -11.4714 -11.4474 -11.4474 -11.1624 -11.1624 -10.9011 -10.9011 -10.0195 -10.0195 -9.9417 -9.9417 -4.5923 -4.5923 -3.1478 -3.1478 -3.1446 -3.1446 -2.6243 -2.6243 -0.6065 -0.6065 -0.3106 -0.3106 0.1218 0.1218 1.5473 1.5473 1.5502 1.5502 1.5982 1.5982 1.6073 1.6073 1.7378 1.7378 1.7600 1.7600 7.9091 7.9091 8.5668 8.5668 8.5726 8.5726 8.7286 8.7286 k = 0.0000 0.1724-0.0000 ( 14350 PWs) bands (ev): -15.8554 -15.8554 -13.7837 -13.7837 -13.7776 -13.7776 -11.4714 -11.4714 -11.4424 -11.4424 -11.1625 -11.1625 -10.8938 -10.8938 -10.0370 -10.0370 -9.9416 -9.9416 -4.5916 -4.5916 -3.1470 -3.1470 -3.1430 -3.1430 -2.6784 -2.6784 -0.5975 -0.5975 -0.3082 -0.3082 0.2124 0.2124 1.5417 1.5417 1.5455 1.5455 1.5970 1.5970 1.6027 1.6027 1.7319 1.7319 1.7634 1.7634 7.9538 7.9538 8.5859 8.5859 8.6095 8.6095 8.6826 8.6826 k = 0.0000 0.1897-0.0000 ( 14342 PWs) bands (ev): -15.8552 -15.8552 -13.7837 -13.7837 -13.7765 -13.7765 -11.4713 -11.4713 -11.4371 -11.4371 -11.1626 -11.1626 -10.8855 -10.8855 -10.0560 -10.0560 -9.9415 -9.9415 -4.5908 -4.5908 -3.1461 -3.1461 -3.1413 -3.1413 -2.7321 -2.7321 -0.5893 -0.5893 -0.3055 -0.3055 0.3049 0.3049 1.5358 1.5358 1.5405 1.5405 1.5960 1.5960 1.5980 1.5980 1.7255 1.7255 1.7696 1.7696 7.9985 7.9985 8.5558 8.5558 8.6492 8.6492 8.6868 8.6868 k = 0.0000 0.2069-0.0000 ( 14346 PWs) bands (ev): -15.8550 -15.8550 -13.7837 -13.7837 -13.7753 -13.7753 -11.4713 -11.4713 -11.4316 -11.4316 -11.1626 -11.1626 -10.8763 -10.8763 -10.0764 -10.0764 -9.9414 -9.9414 -4.5900 -4.5900 -3.1453 -3.1453 -3.1395 -3.1395 -2.7846 -2.7846 -0.5819 -0.5819 -0.3028 -0.3028 0.3974 0.3974 1.5296 1.5296 1.5354 1.5354 1.5931 1.5931 1.5952 1.5952 1.7188 1.7188 1.7799 1.7799 8.0387 8.0387 8.4947 8.4947 8.6914 8.6914 8.7263 8.7263 k = 0.0000 0.2241-0.0000 ( 14354 PWs) bands (ev): -15.8548 -15.8548 -13.7838 -13.7838 -13.7741 -13.7741 -11.4713 -11.4713 -11.4259 -11.4259 -11.1627 -11.1627 -10.8660 -10.8660 -10.0982 -10.0982 -9.9413 -9.9413 -4.5892 -4.5892 -3.1446 -3.1446 -3.1376 -3.1376 -2.8354 -2.8354 -0.5750 -0.5750 -0.3000 -0.3000 0.4878 0.4878 1.5232 1.5232 1.5301 1.5301 1.5883 1.5883 1.5944 1.5944 1.7117 1.7117 1.7953 1.7953 8.0660 8.0660 8.4354 8.4354 8.7358 8.7358 8.7768 8.7768 k = 0.0000 0.2414-0.0000 ( 14338 PWs) bands (ev): -15.8546 -15.8546 -13.7838 -13.7838 -13.7729 -13.7729 -11.4713 -11.4713 -11.4202 -11.4202 -11.1628 -11.1628 -10.8546 -10.8546 -10.1213 -10.1213 -9.9412 -9.9412 -4.5884 -4.5884 -3.1441 -3.1441 -3.1357 -3.1357 -2.8841 -2.8841 -0.5686 -0.5686 -0.2971 -0.2971 0.5741 0.5741 1.5167 1.5167 1.5247 1.5247 1.5835 1.5835 1.5933 1.5933 1.7044 1.7044 1.8173 1.8173 8.0640 8.0640 8.3984 8.3984 8.7819 8.7819 8.8336 8.8336 k = 0.0000 0.2586-0.0000 ( 14338 PWs) bands (ev): -15.8544 -15.8544 -13.7838 -13.7838 -13.7716 -13.7716 -11.4713 -11.4713 -11.4145 -11.4145 -11.1629 -11.1629 -10.8421 -10.8421 -10.1455 -10.1455 -9.9411 -9.9411 -4.5875 -4.5875 -3.1439 -3.1439 -3.1338 -3.1338 -2.9302 -2.9302 -0.5626 -0.5626 -0.2943 -0.2943 0.6544 0.6544 1.5102 1.5102 1.5193 1.5193 1.5789 1.5789 1.5919 1.5919 1.6969 1.6969 1.8471 1.8471 8.0195 8.0195 8.3980 8.3980 8.8293 8.8293 8.8960 8.8960 k = 0.0000 0.2759-0.0000 ( 14362 PWs) bands (ev): -15.8542 -15.8542 -13.7838 -13.7838 -13.7704 -13.7704 -11.4713 -11.4713 -11.4089 -11.4089 -11.1629 -11.1629 -10.8285 -10.8285 -10.1708 -10.1708 -9.9410 -9.9410 -4.5867 -4.5867 -3.1443 -3.1443 -3.1319 -3.1319 -2.9732 -2.9732 -0.5569 -0.5569 -0.2914 -0.2914 0.7270 0.7270 1.5037 1.5037 1.5139 1.5139 1.5745 1.5745 1.5901 1.5901 1.6892 1.6892 1.8857 1.8857 7.9403 7.9403 8.4271 8.4271 8.8775 8.8775 8.9635 8.9635 k = 0.0000 0.2931-0.0000 ( 14358 PWs) bands (ev): -15.8540 -15.8540 -13.7838 -13.7838 -13.7692 -13.7692 -11.4713 -11.4713 -11.4034 -11.4034 -11.1630 -11.1630 -10.8137 -10.8137 -10.1970 -10.1970 -9.9409 -9.9409 -4.5859 -4.5859 -3.1457 -3.1457 -3.1300 -3.1300 -3.0125 -3.0125 -0.5515 -0.5515 -0.2886 -0.2886 0.7909 0.7909 1.4974 1.4974 1.5087 1.5087 1.5704 1.5704 1.5878 1.5878 1.6815 1.6815 1.9333 1.9333 7.8418 7.8418 8.4709 8.4709 8.9260 8.9260 9.0361 9.0361 k = 0.0000 0.3103-0.0000 ( 14366 PWs) bands (ev): -15.8539 -15.8539 -13.7838 -13.7838 -13.7680 -13.7680 -11.4713 -11.4713 -11.3981 -11.3981 -11.1631 -11.1631 -10.7977 -10.7977 -10.2240 -10.2240 -9.9408 -9.9408 -4.5851 -4.5851 -3.1489 -3.1489 -3.1282 -3.1282 -3.0471 -3.0471 -0.5465 -0.5465 -0.2858 -0.2858 0.8453 0.8453 1.4913 1.4913 1.5036 1.5036 1.5666 1.5666 1.5851 1.5851 1.6739 1.6739 1.9895 1.9895 7.7336 7.7336 8.5205 8.5205 8.9742 8.9742 9.1136 9.1136 k = 0.0000 0.3276-0.0000 ( 14358 PWs) bands (ev): -15.8537 -15.8537 -13.7838 -13.7838 -13.7669 -13.7669 -11.4712 -11.4712 -11.3931 -11.3931 -11.1632 -11.1632 -10.7805 -10.7805 -10.2517 -10.2517 -9.9407 -9.9407 -4.5844 -4.5844 -3.1556 -3.1556 -3.1264 -3.1264 -3.0752 -3.0752 -0.5418 -0.5418 -0.2832 -0.2832 0.8904 0.8904 1.4854 1.4854 1.4987 1.4987 1.5633 1.5633 1.5821 1.5821 1.6663 1.6663 2.0532 2.0532 7.6213 7.6213 8.5715 8.5715 9.0215 9.0215 9.1955 9.1955 k = 0.0000 0.3448-0.0000 ( 14358 PWs) bands (ev): -15.8535 -15.8535 -13.7838 -13.7838 -13.7659 -13.7659 -11.4712 -11.4712 -11.3885 -11.3885 -11.1632 -11.1632 -10.7620 -10.7620 -10.2799 -10.2799 -9.9407 -9.9407 -4.5837 -4.5837 -3.1678 -3.1678 -3.1248 -3.1248 -3.0947 -3.0947 -0.5375 -0.5375 -0.2807 -0.2807 0.9269 0.9269 1.4800 1.4800 1.4941 1.4941 1.5603 1.5603 1.5790 1.5790 1.6590 1.6590 2.1225 2.1225 7.5085 7.5085 8.6213 8.6213 9.0672 9.0672 9.2813 9.2813 k = 0.0000 0.3621-0.0000 ( 14382 PWs) bands (ev): -15.8534 -15.8534 -13.7838 -13.7838 -13.7649 -13.7649 -11.4712 -11.4712 -11.3842 -11.3842 -11.1633 -11.1633 -10.7425 -10.7425 -10.3085 -10.3085 -9.9406 -9.9406 -4.5830 -4.5830 -3.1852 -3.1852 -3.1232 -3.1232 -3.1058 -3.1058 -0.5335 -0.5335 -0.2784 -0.2784 0.9558 0.9558 1.4749 1.4749 1.4898 1.4898 1.5579 1.5579 1.5759 1.5759 1.6520 1.6520 2.1949 2.1949 7.3981 7.3981 8.6684 8.6684 9.1108 9.1108 9.3699 9.3699 k = 0.0000 0.3793-0.0000 ( 14386 PWs) bands (ev): -15.8532 -15.8532 -13.7838 -13.7838 -13.7640 -13.7640 -11.4712 -11.4712 -11.3803 -11.3803 -11.1633 -11.1633 -10.7218 -10.7218 -10.3374 -10.3374 -9.9405 -9.9405 -4.5824 -4.5824 -3.2048 -3.2048 -3.1218 -3.1218 -3.1113 -3.1113 -0.5299 -0.5299 -0.2763 -0.2763 0.9782 0.9782 1.4702 1.4702 1.4859 1.4859 1.5558 1.5558 1.5728 1.5728 1.6454 1.6454 2.2677 2.2677 7.2928 7.2928 8.7117 8.7117 9.1514 9.1514 9.4506 9.4506 k = 0.0000 0.3966-0.0000 ( 14370 PWs) bands (ev): -15.8531 -15.8531 -13.7838 -13.7838 -13.7632 -13.7632 -11.4712 -11.4712 -11.3769 -11.3769 -11.1634 -11.1634 -10.7001 -10.7001 -10.3665 -10.3665 -9.9404 -9.9404 -4.5819 -4.5819 -3.2240 -3.2240 -3.1206 -3.1206 -3.1141 -3.1141 -0.5268 -0.5268 -0.2745 -0.2745 0.9953 0.9953 1.4661 1.4661 1.4824 1.4824 1.5542 1.5542 1.5700 1.5700 1.6393 1.6393 2.3382 2.3382 7.1949 7.1949 8.7505 8.7505 9.1884 9.1884 9.4446 9.4446 k = 0.0000 0.4138-0.0000 ( 14358 PWs) bands (ev): -15.8530 -15.8530 -13.7838 -13.7838 -13.7625 -13.7625 -11.4712 -11.4712 -11.3740 -11.3740 -11.1634 -11.1634 -10.6774 -10.6774 -10.3955 -10.3955 -9.9404 -9.9404 -4.5814 -4.5814 -3.2412 -3.2412 -3.1195 -3.1195 -3.1155 -3.1155 -0.5240 -0.5240 -0.2728 -0.2728 1.0081 1.0081 1.4626 1.4626 1.4793 1.4793 1.5530 1.5530 1.5675 1.5675 1.6339 1.6339 2.4037 2.4037 7.1070 7.1070 8.7841 8.7841 9.2212 9.2212 9.4327 9.4327 k = 0.0000 0.4310-0.0000 ( 14358 PWs) bands (ev): -15.8529 -15.8529 -13.7838 -13.7838 -13.7619 -13.7619 -11.4712 -11.4712 -11.3716 -11.3716 -11.1635 -11.1635 -10.6540 -10.6540 -10.4241 -10.4241 -9.9403 -9.9403 -4.5810 -4.5810 -3.2558 -3.2558 -3.1186 -3.1186 -3.1162 -3.1162 -0.5218 -0.5218 -0.2715 -0.2715 1.0176 1.0176 1.4596 1.4596 1.4768 1.4768 1.5522 1.5522 1.5653 1.5653 1.6292 1.6292 2.4615 2.4615 7.0313 7.0313 8.8121 8.8121 9.2490 9.2490 9.4229 9.4229 k = 0.0000 0.4483-0.0000 ( 14374 PWs) bands (ev): -15.8528 -15.8528 -13.7838 -13.7838 -13.7615 -13.7615 -11.4712 -11.4712 -11.3697 -11.3697 -11.1635 -11.1635 -10.6301 -10.6301 -10.4521 -10.4521 -9.9403 -9.9403 -4.5807 -4.5807 -3.2673 -3.2673 -3.1178 -3.1178 -3.1166 -3.1166 -0.5200 -0.5200 -0.2704 -0.2704 1.0243 1.0243 1.4572 1.4572 1.4748 1.4748 1.5517 1.5517 1.5636 1.5636 1.6253 1.6253 2.5092 2.5092 6.9698 6.9698 8.8341 8.8341 9.2713 9.2713 9.4154 9.4154 k = 0.0000 0.4655-0.0000 ( 14374 PWs) bands (ev): -15.8528 -15.8528 -13.7838 -13.7838 -13.7612 -13.7612 -11.4712 -11.4712 -11.3683 -11.3683 -11.1635 -11.1635 -10.6065 -10.6065 -10.4787 -10.4787 -9.9403 -9.9403 -4.5805 -4.5805 -3.2756 -3.2756 -3.1173 -3.1173 -3.1168 -3.1168 -0.5187 -0.5187 -0.2696 -0.2696 1.0287 1.0287 1.4555 1.4555 1.4734 1.4734 1.5514 1.5514 1.5623 1.5623 1.6225 1.6225 2.5449 2.5449 6.9244 6.9244 8.8500 8.8500 9.2876 9.2876 9.4102 9.4102 k = 0.0000 0.4828-0.0000 ( 14398 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7610 -13.7610 -11.4712 -11.4712 -11.3675 -11.3675 -11.1635 -11.1635 -10.5855 -10.5855 -10.5016 -10.5016 -9.9403 -9.9403 -4.5804 -4.5804 -3.2807 -3.2807 -3.1170 -3.1170 -3.1168 -3.1168 -0.5179 -0.5179 -0.2692 -0.2692 1.0312 1.0312 1.4545 1.4545 1.4725 1.4725 1.5512 1.5512 1.5615 1.5615 1.6208 1.6208 2.5670 2.5670 6.8966 6.8966 8.8595 8.8595 9.2975 9.2975 9.4072 9.4072 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7609 -13.7609 -11.4712 -11.4712 -11.3672 -11.3672 -11.1635 -11.1635 -10.5751 -10.5751 -10.5125 -10.5125 -9.9403 -9.9403 -4.5803 -4.5803 -3.2823 -3.2823 -3.1169 -3.1169 -3.1169 -3.1169 -0.5177 -0.5177 -0.2690 -0.2690 1.0320 1.0320 1.4542 1.4542 1.4722 1.4722 1.5511 1.5511 1.5612 1.5612 1.6202 1.6202 2.5745 2.5745 6.8872 6.8872 8.8627 8.8627 9.3009 9.3009 9.4062 9.4062 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7609 -13.7609 -11.4712 -11.4712 -11.3672 -11.3672 -11.1635 -11.1635 -10.5751 -10.5751 -10.5125 -10.5125 -9.9403 -9.9403 -4.5803 -4.5803 -3.2823 -3.2823 -3.1169 -3.1169 -3.1169 -3.1169 -0.5177 -0.5177 -0.2690 -0.2690 1.0320 1.0320 1.4542 1.4542 1.4722 1.4722 1.5511 1.5511 1.5612 1.5612 1.6202 1.6202 2.5745 2.5745 6.8872 6.8872 8.8627 8.8627 9.3009 9.3009 9.4062 9.4062 k = 0.0172 0.5000-0.0000 ( 14380 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7609 -13.7609 -11.4709 -11.4709 -11.3670 -11.3670 -11.1635 -11.1635 -10.5751 -10.5751 -10.5125 -10.5125 -9.9410 -9.9410 -4.5804 -4.5804 -3.2856 -3.2856 -3.1172 -3.1172 -3.1169 -3.1169 -0.5144 -0.5144 -0.2659 -0.2659 1.0314 1.0314 1.4463 1.4463 1.4781 1.4781 1.5537 1.5537 1.5612 1.5612 1.6200 1.6200 2.5754 2.5754 6.8854 6.8854 8.8645 8.8645 9.3024 9.3024 9.4029 9.4029 k = 0.0345 0.5000-0.0000 ( 14384 PWs) bands (ev): -15.8527 -15.8527 -13.7836 -13.7836 -13.7608 -13.7608 -11.4702 -11.4702 -11.3663 -11.3663 -11.1636 -11.1636 -10.5749 -10.5749 -10.5126 -10.5126 -9.9432 -9.9432 -4.5805 -4.5805 -3.2951 -3.2951 -3.1180 -3.1180 -3.1170 -3.1170 -0.5050 -0.5050 -0.2563 -0.2563 1.0295 1.0295 1.4329 1.4329 1.4857 1.4857 1.5587 1.5587 1.5635 1.5635 1.6197 1.6197 2.5781 2.5781 6.8801 6.8801 8.8697 8.8697 9.3072 9.3072 9.3933 9.3933 k = 0.0517 0.5000-0.0000 ( 14366 PWs) bands (ev): -15.8526 -15.8526 -13.7834 -13.7834 -13.7607 -13.7607 -11.4691 -11.4691 -11.3652 -11.3652 -11.1636 -11.1636 -10.5745 -10.5745 -10.5126 -10.5126 -9.9468 -9.9468 -4.5808 -4.5808 -3.3109 -3.3109 -3.1194 -3.1194 -3.1172 -3.1172 -0.4907 -0.4907 -0.2392 -0.2392 1.0263 1.0263 1.4189 1.4189 1.4905 1.4905 1.5586 1.5586 1.5752 1.5752 1.6194 1.6194 2.5827 2.5827 6.8713 6.8713 8.8779 8.8779 9.3151 9.3151 9.3772 9.3772 k = 0.0690 0.5000-0.0000 ( 14366 PWs) bands (ev): -15.8526 -15.8526 -13.7830 -13.7830 -13.7606 -13.7606 -11.4675 -11.4675 -11.3635 -11.3635 -11.1636 -11.1636 -10.5740 -10.5740 -10.5127 -10.5127 -9.9519 -9.9519 -4.5811 -4.5811 -3.3323 -3.3323 -3.1211 -3.1211 -3.1174 -3.1174 -0.4736 -0.4736 -0.2135 -0.2135 1.0218 1.0218 1.4056 1.4056 1.4924 1.4924 1.5571 1.5571 1.5901 1.5901 1.6203 1.6203 2.5893 2.5893 6.8590 6.8590 8.8883 8.8883 9.3261 9.3261 9.3548 9.3548 k = 0.0862 0.5000-0.0000 ( 14358 PWs) bands (ev): -15.8525 -15.8525 -13.7826 -13.7826 -13.7604 -13.7604 -11.4655 -11.4655 -11.3614 -11.3614 -11.1636 -11.1636 -10.5734 -10.5734 -10.5128 -10.5128 -9.9583 -9.9583 -4.5815 -4.5815 -3.3589 -3.3589 -3.1230 -3.1230 -3.1176 -3.1176 -0.4556 -0.4556 -0.1778 -0.1778 1.0160 1.0160 1.3936 1.3936 1.4923 1.4923 1.5548 1.5548 1.6023 1.6023 1.6263 1.6263 2.5978 2.5978 6.8434 6.8434 8.8996 8.8996 9.3269 9.3269 9.3403 9.3403 k = 0.1034 0.5000-0.0000 ( 14346 PWs) bands (ev): -15.8524 -15.8524 -13.7821 -13.7821 -13.7602 -13.7602 -11.4633 -11.4633 -11.3587 -11.3587 -11.1637 -11.1637 -10.5726 -10.5726 -10.5129 -10.5129 -9.9662 -9.9662 -4.5820 -4.5820 -3.3900 -3.3900 -3.1251 -3.1251 -3.1178 -3.1178 -0.4383 -0.4383 -0.1316 -0.1316 1.0089 1.0089 1.3829 1.3829 1.4907 1.4907 1.5518 1.5518 1.6064 1.6064 1.6420 1.6420 2.6085 2.6085 6.8246 6.8246 8.9091 8.9091 9.2954 9.2954 9.3576 9.3576 k = 0.1207 0.5000-0.0000 ( 14346 PWs) bands (ev): -15.8523 -15.8523 -13.7816 -13.7816 -13.7599 -13.7599 -11.4608 -11.4608 -11.3554 -11.3554 -11.1637 -11.1637 -10.5717 -10.5717 -10.5130 -10.5130 -9.9753 -9.9753 -4.5825 -4.5825 -3.4247 -3.4247 -3.1274 -3.1274 -3.1180 -3.1180 -0.4227 -0.4227 -0.0752 -0.0752 1.0006 1.0006 1.3740 1.3740 1.4881 1.4881 1.5480 1.5480 1.6065 1.6065 1.6626 1.6626 2.6213 2.6213 6.8027 6.8027 8.9121 8.9121 9.2643 9.2643 9.3781 9.3781 k = 0.1379 0.5000-0.0000 ( 14346 PWs) bands (ev): -15.8522 -15.8522 -13.7810 -13.7810 -13.7596 -13.7596 -11.4582 -11.4582 -11.3515 -11.3515 -11.1638 -11.1638 -10.5706 -10.5706 -10.5131 -10.5131 -9.9856 -9.9856 -4.5832 -4.5832 -3.4624 -3.4624 -3.1298 -3.1298 -3.1182 -3.1182 -0.4087 -0.4087 -0.0095 -0.0095 0.9912 0.9912 1.3667 1.3667 1.4848 1.4848 1.5433 1.5433 1.6055 1.6055 1.6850 1.6850 2.6366 2.6366 6.7778 6.7778 8.9013 8.9013 9.2405 9.2405 9.4016 9.4016 k = 0.1552 0.5000-0.0000 ( 14346 PWs) bands (ev): -15.8521 -15.8521 -13.7803 -13.7803 -13.7593 -13.7593 -11.4555 -11.4555 -11.3469 -11.3469 -11.1638 -11.1638 -10.5693 -10.5693 -10.5133 -10.5133 -9.9972 -9.9972 -4.5839 -4.5839 -3.5022 -3.5022 -3.1324 -3.1324 -3.1184 -3.1184 -0.3961 -0.3961 0.0639 0.0639 0.9808 0.9808 1.3610 1.3610 1.4809 1.4809 1.5378 1.5378 1.6042 1.6042 1.7080 1.7080 2.6544 2.6544 6.7501 6.7501 8.8690 8.8690 9.2316 9.2316 9.4283 9.4283 k = 0.1724 0.5000-0.0000 ( 14354 PWs) bands (ev): -15.8520 -15.8520 -13.7796 -13.7796 -13.7588 -13.7588 -11.4527 -11.4527 -11.3417 -11.3417 -11.1639 -11.1639 -10.5679 -10.5679 -10.5134 -10.5134 -10.0098 -10.0098 -4.5846 -4.5846 -3.5435 -3.5435 -3.1351 -3.1351 -3.1186 -3.1186 -0.3846 -0.3846 0.1436 0.1436 0.9695 0.9695 1.3569 1.3569 1.4765 1.4765 1.5313 1.5313 1.6029 1.6029 1.7312 1.7312 2.6750 2.6750 6.7196 6.7196 8.8123 8.8123 9.2403 9.2403 9.4580 9.4580 k = 0.1897 0.5000-0.0000 ( 14360 PWs) bands (ev): -15.8518 -15.8518 -13.7790 -13.7790 -13.7584 -13.7584 -11.4501 -11.4501 -11.3357 -11.3357 -11.1640 -11.1640 -10.5663 -10.5663 -10.5136 -10.5136 -10.0234 -10.0234 -4.5854 -4.5854 -3.5854 -3.5854 -3.1378 -3.1378 -3.1188 -3.1188 -0.3738 -0.3738 0.2280 0.2280 0.9576 0.9576 1.3543 1.3543 1.4717 1.4717 1.5242 1.5242 1.6016 1.6016 1.7545 1.7545 2.6986 2.6986 6.6866 6.6866 8.7350 8.7350 9.2635 9.2635 9.4907 9.4907 k = 0.2069 0.5000-0.0000 ( 14348 PWs) bands (ev): -15.8517 -15.8517 -13.7783 -13.7783 -13.7578 -13.7578 -11.4476 -11.4476 -11.3291 -11.3291 -11.1640 -11.1640 -10.5645 -10.5645 -10.5137 -10.5137 -10.0379 -10.0379 -4.5862 -4.5862 -3.6275 -3.6275 -3.1406 -3.1406 -3.1189 -3.1189 -0.3636 -0.3636 0.3157 0.3157 0.9451 0.9451 1.3530 1.3530 1.4667 1.4667 1.5163 1.5163 1.6002 1.6002 1.7774 1.7774 2.7253 2.7253 6.6510 6.6510 8.6424 8.6424 9.2958 9.2958 9.5242 9.5242 k = 0.2241 0.5000-0.0000 ( 14356 PWs) bands (ev): -15.8515 -15.8515 -13.7776 -13.7776 -13.7572 -13.7572 -11.4452 -11.4452 -11.3219 -11.3219 -11.1641 -11.1641 -10.5624 -10.5624 -10.5139 -10.5139 -10.0533 -10.0533 -4.5871 -4.5871 -3.6693 -3.6693 -3.1435 -3.1435 -3.1190 -3.1190 -0.3538 -0.3538 0.4055 0.4055 0.9324 0.9324 1.3528 1.3528 1.4615 1.4615 1.5079 1.5079 1.5987 1.5987 1.8000 1.8000 2.7556 2.7556 6.6130 6.6130 8.5389 8.5389 9.3322 9.3322 9.5306 9.5306 k = 0.2414 0.5000-0.0000 ( 14364 PWs) bands (ev): -15.8514 -15.8514 -13.7770 -13.7770 -13.7566 -13.7566 -11.4430 -11.4430 -11.3141 -11.3141 -11.1642 -11.1642 -10.5602 -10.5602 -10.5140 -10.5140 -10.0693 -10.0693 -4.5880 -4.5880 -3.7102 -3.7102 -3.1464 -3.1464 -3.1192 -3.1192 -0.3442 -0.3442 0.4960 0.4960 0.9196 0.9196 1.3536 1.3536 1.4562 1.4562 1.4991 1.4991 1.5970 1.5970 1.8220 1.8220 2.7895 2.7895 6.5726 6.5726 8.4281 8.4281 9.3663 9.3663 9.5185 9.5185 k = 0.2586 0.5000-0.0000 ( 14366 PWs) bands (ev): -15.8512 -15.8512 -13.7764 -13.7764 -13.7559 -13.7559 -11.4411 -11.4411 -11.3058 -11.3058 -11.1643 -11.1643 -10.5578 -10.5578 -10.5142 -10.5142 -10.0858 -10.0858 -4.5888 -4.5888 -3.7498 -3.7498 -3.1493 -3.1493 -3.1193 -3.1193 -0.3350 -0.3350 0.5861 0.5861 0.9069 0.9069 1.3552 1.3552 1.4508 1.4508 1.4900 1.4900 1.5950 1.5950 1.8433 1.8433 2.8273 2.8273 6.5297 6.5297 8.3129 8.3129 9.3883 9.3883 9.5198 9.5198 k = 0.2759 0.5000-0.0000 ( 14366 PWs) bands (ev): -15.8511 -15.8511 -13.7759 -13.7759 -13.7552 -13.7552 -11.4393 -11.4393 -11.2972 -11.2972 -11.1643 -11.1643 -10.5551 -10.5551 -10.5143 -10.5143 -10.1027 -10.1027 -4.5897 -4.5897 -3.7879 -3.7879 -3.1521 -3.1521 -3.1194 -3.1194 -0.3260 -0.3260 0.6747 0.6747 0.8944 0.8944 1.3574 1.3574 1.4454 1.4454 1.4808 1.4808 1.5926 1.5926 1.8638 1.8638 2.8691 2.8691 6.4844 6.4844 8.1956 8.1956 9.3907 9.3907 9.5418 9.5418 k = 0.2931 0.5000-0.0000 ( 14354 PWs) bands (ev): -15.8509 -15.8509 -13.7754 -13.7754 -13.7545 -13.7545 -11.4377 -11.4377 -11.2883 -11.2883 -11.1644 -11.1644 -10.5522 -10.5522 -10.5144 -10.5144 -10.1199 -10.1199 -4.5906 -4.5906 -3.8241 -3.8241 -3.1549 -3.1549 -3.1194 -3.1194 -0.3173 -0.3173 0.7607 0.7607 0.8823 0.8823 1.3602 1.3602 1.4400 1.4400 1.4716 1.4716 1.5896 1.5897 1.8833 1.8833 2.9149 2.9149 6.4366 6.4366 8.0787 8.0787 9.3798 9.3798 9.5775 9.5775 k = 0.3103 0.5000-0.0000 ( 14362 PWs) bands (ev): -15.8508 -15.8508 -13.7749 -13.7749 -13.7538 -13.7538 -11.4363 -11.4363 -11.2793 -11.2793 -11.1645 -11.1645 -10.5492 -10.5492 -10.5145 -10.5145 -10.1371 -10.1371 -4.5914 -4.5914 -3.8581 -3.8581 -3.1576 -3.1576 -3.1195 -3.1195 -0.3089 -0.3089 0.8429 0.8429 0.8711 0.8711 1.3633 1.3633 1.4348 1.4348 1.4625 1.4625 1.5861 1.5861 1.9018 1.9018 2.9646 2.9646 6.3863 6.3863 7.9642 7.9642 9.3636 9.3636 9.6177 9.6177 k = 0.3276 0.5000-0.0000 ( 14358 PWs) bands (ev): -15.8507 -15.8507 -13.7745 -13.7745 -13.7530 -13.7530 -11.4351 -11.4351 -11.2703 -11.2703 -11.1645 -11.1645 -10.5459 -10.5459 -10.5145 -10.5145 -10.1541 -10.1541 -4.5922 -4.5922 -3.8898 -3.8898 -3.1601 -3.1601 -3.1196 -3.1196 -0.3010 -0.3010 0.8595 0.8595 0.9220 0.9220 1.3667 1.3667 1.4298 1.4298 1.4537 1.4537 1.5819 1.5819 1.9191 1.9191 3.0178 3.0178 6.3337 6.3337 7.8541 7.8541 9.3460 9.3460 9.6011 9.6011 k = 0.3448 0.5000-0.0000 ( 14364 PWs) bands (ev): -15.8505 -15.8505 -13.7742 -13.7742 -13.7523 -13.7523 -11.4340 -11.4340 -11.2616 -11.2616 -11.1646 -11.1646 -10.5425 -10.5425 -10.5144 -10.5144 -10.1708 -10.1708 -4.5929 -4.5929 -3.9189 -3.9189 -3.1625 -3.1625 -3.1196 -3.1196 -0.2935 -0.2935 0.8494 0.8494 0.9953 0.9953 1.3702 1.3702 1.4250 1.4250 1.4453 1.4453 1.5768 1.5768 1.9351 1.9351 3.0739 3.0739 6.2789 6.2789 7.7502 7.7502 9.3287 9.3287 9.5804 9.5804 k = 0.3621 0.5000-0.0000 ( 14352 PWs) bands (ev): -15.8504 -15.8504 -13.7739 -13.7739 -13.7516 -13.7516 -11.4331 -11.4331 -11.2531 -11.2531 -11.1647 -11.1647 -10.5391 -10.5391 -10.5143 -10.5143 -10.1870 -10.1870 -4.5936 -4.5936 -3.9453 -3.9453 -3.1647 -3.1647 -3.1197 -3.1197 -0.2865 -0.2865 0.8401 0.8401 1.0631 1.0631 1.3739 1.3739 1.4204 1.4204 1.4375 1.4375 1.5707 1.5707 1.9497 1.9497 3.1320 3.1320 6.2225 6.2225 7.6544 7.6544 9.3123 9.3123 9.5614 9.5614 k = 0.3793 0.5000-0.0000 ( 14356 PWs) bands (ev): -15.8503 -15.8503 -13.7736 -13.7736 -13.7509 -13.7509 -11.4324 -11.4324 -11.2452 -11.2452 -11.1647 -11.1647 -10.5357 -10.5357 -10.5141 -10.5141 -10.2023 -10.2023 -4.5943 -4.5943 -3.9689 -3.9689 -3.1668 -3.1668 -3.1197 -3.1197 -0.2801 -0.2801 0.8317 0.8317 1.1250 1.1250 1.3777 1.3777 1.4161 1.4161 1.4303 1.4303 1.5636 1.5636 1.9629 1.9629 3.1909 3.1909 6.1654 6.1654 7.5679 7.5679 9.2974 9.2974 9.5441 9.5441 k = 0.3966 0.5000-0.0000 ( 14352 PWs) bands (ev): -15.8502 -15.8502 -13.7734 -13.7734 -13.7504 -13.7504 -11.4317 -11.4317 -11.2380 -11.2380 -11.1648 -11.1648 -10.5324 -10.5324 -10.5137 -10.5137 -10.2165 -10.2165 -4.5948 -4.5948 -3.9895 -3.9895 -3.1686 -3.1686 -3.1197 -3.1197 -0.2745 -0.2745 0.8243 0.8243 1.1807 1.1807 1.3815 1.3815 1.4122 1.4122 1.4240 1.4240 1.5552 1.5552 1.9745 1.9745 3.2488 3.2488 6.1088 6.1088 7.4918 7.4918 9.2842 9.2842 9.5289 9.5289 k = 0.4138 0.5000-0.0000 ( 14340 PWs) bands (ev): -15.8501 -15.8501 -13.7732 -13.7732 -13.7498 -13.7498 -11.4312 -11.4312 -11.2316 -11.2316 -11.1648 -11.1648 -10.5295 -10.5295 -10.5131 -10.5131 -10.2293 -10.2293 -4.5953 -4.5953 -4.0071 -4.0071 -3.1701 -3.1701 -3.1197 -3.1197 -0.2695 -0.2695 0.8179 0.8179 1.2298 1.2298 1.3856 1.3856 1.4086 1.4086 1.4186 1.4186 1.5455 1.5455 1.9844 1.9844 3.3038 3.3038 6.0548 6.0548 7.4270 7.4270 9.2728 9.2728 9.5158 9.5158 k = 0.4310 0.5000-0.0000 ( 14348 PWs) bands (ev): -15.8500 -15.8500 -13.7730 -13.7730 -13.7494 -13.7494 -11.4308 -11.4308 -11.2261 -11.2261 -11.1648 -11.1648 -10.5270 -10.5270 -10.5122 -10.5122 -10.2403 -10.2403 -4.5957 -4.5957 -4.0216 -4.0216 -3.1714 -3.1714 -3.1197 -3.1197 -0.2654 -0.2654 0.8126 0.8126 1.2717 1.2717 1.3901 1.3901 1.4054 1.4054 1.4144 1.4144 1.5346 1.5346 1.9927 1.9927 3.3537 3.3537 6.0054 6.0054 7.3739 7.3739 9.2634 9.2634 9.5050 9.5050 k = 0.4483 0.5000-0.0000 ( 14338 PWs) bands (ev): -15.8500 -15.8500 -13.7729 -13.7729 -13.7490 -13.7490 -11.4304 -11.4304 -11.2217 -11.2217 -11.1649 -11.1649 -10.5252 -10.5252 -10.5112 -10.5112 -10.2494 -10.2494 -4.5961 -4.5961 -4.0329 -4.0329 -3.1724 -3.1724 -3.1198 -3.1198 -0.2621 -0.2621 0.8084 0.8084 1.3056 1.3056 1.3950 1.3950 1.4028 1.4028 1.4119 1.4119 1.5227 1.5227 1.9991 1.9991 3.3959 3.3959 5.9632 5.9632 7.3326 7.3326 9.2559 9.2559 9.4965 9.4965 k = 0.4655 0.5000-0.0000 ( 14340 PWs) bands (ev): -15.8499 -15.8499 -13.7729 -13.7729 -13.7488 -13.7488 -11.4302 -11.4302 -11.2185 -11.2185 -11.1649 -11.1649 -10.5240 -10.5240 -10.5102 -10.5102 -10.2561 -10.2561 -4.5963 -4.5963 -4.0410 -4.0410 -3.1732 -3.1732 -3.1198 -3.1198 -0.2597 -0.2597 0.8055 0.8055 1.3300 1.3300 1.3989 1.3989 1.4010 1.4010 1.4129 1.4129 1.5106 1.5106 2.0038 2.0038 3.4282 3.4282 5.9308 5.9308 7.3032 7.3032 9.2506 9.2506 9.4903 9.4903 k = 0.4828 0.5000-0.0000 ( 14348 PWs) bands (ev): -15.8499 -15.8499 -13.7728 -13.7728 -13.7486 -13.7486 -11.4301 -11.4301 -11.2165 -11.2165 -11.1649 -11.1649 -10.5234 -10.5234 -10.5094 -10.5094 -10.2603 -10.2603 -4.5964 -4.5964 -4.0459 -4.0459 -3.1736 -3.1736 -3.1198 -3.1198 -0.2583 -0.2583 0.8037 0.8037 1.3441 1.3441 1.3991 1.3991 1.4009 1.4009 1.4183 1.4183 1.5004 1.5004 2.0066 2.0066 3.4485 3.4485 5.9103 5.9103 7.2856 7.2856 9.2474 9.2474 9.4866 9.4866 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -15.8499 -15.8499 -13.7728 -13.7728 -13.7486 -13.7486 -11.4300 -11.4300 -11.2159 -11.2159 -11.1649 -11.1649 -10.5232 -10.5232 -10.5092 -10.5092 -10.2617 -10.2617 -4.5965 -4.5965 -4.0475 -4.0475 -3.1738 -3.1738 -3.1198 -3.1198 -0.2578 -0.2578 0.8031 0.8031 1.3486 1.3486 1.3987 1.3987 1.4009 1.4009 1.4216 1.4216 1.4960 1.4960 2.0075 2.0075 3.4554 3.4554 5.9033 5.9033 7.2798 7.2798 9.2463 9.2463 9.4854 9.4854 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -15.8499 -15.8499 -13.7728 -13.7728 -13.7486 -13.7486 -11.4300 -11.4300 -11.2159 -11.2159 -11.1649 -11.1649 -10.5232 -10.5232 -10.5092 -10.5092 -10.2617 -10.2617 -4.5965 -4.5965 -4.0475 -4.0475 -3.1738 -3.1738 -3.1198 -3.1198 -0.2578 -0.2578 0.8031 0.8031 1.3486 1.3486 1.3987 1.3987 1.4009 1.4009 1.4216 1.4216 1.4960 1.4960 2.0075 2.0075 3.4554 3.4554 5.9033 5.9033 7.2798 7.2798 9.2463 9.2463 9.4854 9.4854 k = 0.4875 0.4875-0.0000 ( 14348 PWs) bands (ev): -15.8499 -15.8499 -13.7728 -13.7728 -13.7486 -13.7486 -11.4301 -11.4301 -11.2166 -11.2166 -11.1649 -11.1649 -10.5235 -10.5235 -10.5093 -10.5093 -10.2602 -10.2602 -4.5964 -4.5964 -4.0458 -4.0458 -3.1736 -3.1736 -3.1198 -3.1198 -0.2583 -0.2583 0.8037 0.8037 1.3439 1.3439 1.3990 1.3990 1.4009 1.4009 1.4181 1.4181 1.5006 1.5006 2.0066 2.0066 3.4481 3.4481 5.9107 5.9107 7.2859 7.2859 9.2474 9.2474 9.4867 9.4867 k = 0.4750 0.4750-0.0000 ( 14336 PWs) bands (ev): -15.8499 -15.8499 -13.7729 -13.7729 -13.7488 -13.7488 -11.4302 -11.4302 -11.2186 -11.2186 -11.1649 -11.1649 -10.5259 -10.5259 -10.5083 -10.5083 -10.2559 -10.2559 -4.5963 -4.5963 -4.0407 -4.0407 -3.1731 -3.1731 -3.1198 -3.1198 -0.2598 -0.2598 0.8056 0.8056 1.3298 1.3298 1.3980 1.3980 1.4014 1.4014 1.4123 1.4123 1.5114 1.5114 2.0036 2.0036 3.4265 3.4265 5.9326 5.9326 7.3042 7.3042 9.2508 9.2508 9.4903 9.4903 k = 0.4625 0.4625-0.0000 ( 14346 PWs) bands (ev): -15.8500 -15.8500 -13.7729 -13.7729 -13.7491 -13.7491 -11.4304 -11.4304 -11.2220 -11.2220 -11.1649 -11.1649 -10.5320 -10.5320 -10.5042 -10.5042 -10.2491 -10.2491 -4.5960 -4.5960 -4.0321 -4.0321 -3.1724 -3.1724 -3.1198 -3.1198 -0.2623 -0.2623 0.8087 0.8087 1.3062 1.3062 1.3918 1.3918 1.4033 1.4033 1.4114 1.4114 1.5243 1.5243 1.9989 1.9989 3.3913 3.3913 5.9684 5.9684 7.3344 7.3344 9.2564 9.2564 9.4955 9.4955 k = 0.4500 0.4500-0.0000 ( 14348 PWs) bands (ev): -15.8501 -15.8501 -13.7731 -13.7731 -13.7495 -13.7495 -11.4308 -11.4308 -11.2266 -11.2266 -11.1648 -11.1648 -10.5414 -10.5414 -10.4971 -10.4971 -10.2403 -10.2403 -4.5957 -4.5957 -4.0202 -4.0202 -3.1713 -3.1713 -3.1197 -3.1197 -0.2658 -0.2658 0.8129 0.8129 1.2744 1.2744 1.3834 1.3834 1.4059 1.4059 1.4142 1.4142 1.5371 1.5371 1.9925 1.9925 3.3437 3.3437 6.0169 6.0169 7.3760 7.3760 9.2641 9.2641 9.5012 9.5012 k = 0.4375 0.4375-0.0000 ( 14346 PWs) bands (ev): -15.8501 -15.8501 -13.7732 -13.7732 -13.7499 -13.7499 -11.4312 -11.4312 -11.2323 -11.2323 -11.1648 -11.1648 -10.5531 -10.5531 -10.4877 -10.4877 -10.2299 -10.2299 -4.5953 -4.5953 -4.0049 -4.0049 -3.1700 -3.1700 -3.1197 -3.1197 -0.2701 -0.2701 0.8182 0.8182 1.2360 1.2360 1.3745 1.3745 1.4088 1.4088 1.4189 1.4189 1.5490 1.5490 1.9847 1.9847 3.2851 3.2851 6.0771 6.0771 7.4283 7.4283 9.2738 9.2738 9.5057 9.5057 k = 0.4250 0.4250-0.0000 ( 14338 PWs) bands (ev): -15.8502 -15.8502 -13.7734 -13.7734 -13.7505 -13.7505 -11.4317 -11.4317 -11.2391 -11.2391 -11.1648 -11.1648 -10.5664 -10.5664 -10.4761 -10.4761 -10.2182 -10.2182 -4.5948 -4.5948 -3.9862 -3.9862 -3.1685 -3.1685 -3.1197 -3.1197 -0.2753 -0.2753 0.8244 0.8244 1.1921 1.1921 1.3653 1.3653 1.4121 1.4121 1.4249 1.4249 1.5598 1.5598 1.9756 1.9756 3.2170 3.2170 6.1474 6.1474 7.4906 7.4906 9.2853 9.2853 9.5069 9.5069 k = 0.4125 0.4125-0.0000 ( 14344 PWs) bands (ev): -15.8503 -15.8503 -13.7736 -13.7736 -13.7512 -13.7512 -11.4323 -11.4323 -11.2467 -11.2467 -11.1647 -11.1647 -10.5809 -10.5809 -10.4628 -10.4628 -10.2058 -10.2058 -4.5943 -4.5943 -3.9642 -3.9642 -3.1668 -3.1668 -3.1197 -3.1197 -0.2813 -0.2813 0.8314 0.8314 1.1434 1.1434 1.3556 1.3556 1.4158 1.4158 1.4320 1.4320 1.5694 1.5694 1.9655 1.9655 3.1411 3.1411 6.2267 6.2267 7.5619 7.5619 9.2984 9.2984 9.5024 9.5024 k = 0.4000 0.4000-0.0000 ( 14350 PWs) bands (ev): -15.8505 -15.8505 -13.7738 -13.7738 -13.7520 -13.7520 -11.4330 -11.4330 -11.2551 -11.2551 -11.1646 -11.1646 -10.5964 -10.5964 -10.4479 -10.4479 -10.1928 -10.1928 -4.5937 -4.5937 -3.9390 -3.9390 -3.1649 -3.1649 -3.1197 -3.1197 -0.2881 -0.2881 0.8389 0.8389 1.0907 1.0907 1.3456 1.3456 1.4199 1.4199 1.4400 1.4400 1.5778 1.5778 1.9547 1.9547 3.0586 3.0586 6.3137 6.3137 7.6413 7.6413 9.3126 9.3126 9.4902 9.4902 k = 0.3875 0.3875-0.0000 ( 14350 PWs) bands (ev): -15.8506 -15.8506 -13.7741 -13.7741 -13.7529 -13.7529 -11.4338 -11.4338 -11.2641 -11.2641 -11.1646 -11.1646 -10.6124 -10.6124 -10.4316 -10.4316 -10.1795 -10.1795 -4.5930 -4.5930 -3.9105 -3.9105 -3.1630 -3.1630 -3.1196 -3.1196 -0.2954 -0.2954 0.8465 0.8465 1.0345 1.0345 1.3353 1.3353 1.4244 1.4244 1.4488 1.4488 1.5853 1.5853 1.9432 1.9432 2.9711 2.9711 6.4072 6.4072 7.7278 7.7278 9.3272 9.3272 9.4690 9.4690 k = 0.3750 0.3750-0.0000 ( 14356 PWs) bands (ev): -15.8508 -15.8508 -13.7743 -13.7743 -13.7538 -13.7538 -11.4347 -11.4347 -11.2736 -11.2736 -11.1645 -11.1645 -10.6288 -10.6288 -10.4140 -10.4140 -10.1661 -10.1661 -4.5924 -4.5924 -3.8789 -3.8789 -3.1609 -3.1609 -3.1196 -3.1196 -0.3034 -0.3034 0.8539 0.8539 0.9752 0.9752 1.3252 1.3252 1.4293 1.4293 1.4583 1.4583 1.5918 1.5918 1.9313 1.9313 2.8797 2.8797 6.5063 6.5063 7.8203 7.8203 9.3407 9.3407 9.4390 9.4390 k = 0.3625 0.3625-0.0000 ( 14334 PWs) bands (ev): -15.8509 -15.8509 -13.7746 -13.7746 -13.7548 -13.7548 -11.4356 -11.4356 -11.2834 -11.2834 -11.1644 -11.1644 -10.6454 -10.6454 -10.3954 -10.3954 -10.1527 -10.1527 -4.5918 -4.5918 -3.8441 -3.8441 -3.1589 -3.1589 -3.1196 -3.1196 -0.3119 -0.3119 0.8599 0.8599 0.9142 0.9142 1.3155 1.3155 1.4346 1.4346 1.4684 1.4684 1.5976 1.5976 1.9191 1.9191 2.7857 2.7857 6.6100 6.6100 7.9177 7.9177 9.3477 9.3477 9.4049 9.4049 k = 0.3500 0.3500-0.0000 ( 14324 PWs) bands (ev): -15.8511 -15.8511 -13.7750 -13.7750 -13.7559 -13.7559 -11.4367 -11.4367 -11.2935 -11.2935 -11.1643 -11.1643 -10.6621 -10.6621 -10.3758 -10.3758 -10.1394 -10.1394 -4.5911 -4.5911 -3.8063 -3.8063 -3.1569 -3.1569 -3.1195 -3.1195 -0.3208 -0.3208 0.8431 0.8431 0.8727 0.8727 1.3065 1.3065 1.4402 1.4402 1.4788 1.4788 1.6026 1.6026 1.9068 1.9068 2.6901 2.6901 6.7174 6.7174 8.0188 8.0188 9.3270 9.3270 9.3867 9.3867 k = 0.3375 0.3375-0.0000 ( 14351 PWs) bands (ev): -15.8513 -15.8513 -13.7753 -13.7753 -13.7571 -13.7571 -11.4378 -11.4378 -11.3038 -11.3038 -11.1642 -11.1642 -10.6788 -10.6788 -10.3555 -10.3555 -10.1262 -10.1262 -4.5905 -4.5905 -3.7656 -3.7656 -3.1550 -3.1550 -3.1195 -3.1195 -0.3300 -0.3300 0.7803 0.7803 0.8736 0.8736 1.2988 1.2988 1.4462 1.4462 1.4896 1.4896 1.6070 1.6070 1.8944 1.8944 2.5941 2.5941 6.8278 6.8278 8.1221 8.1221 9.2777 9.2777 9.3830 9.3830 k = 0.3250 0.3250-0.0000 ( 14343 PWs) bands (ev): -15.8515 -15.8515 -13.7757 -13.7757 -13.7583 -13.7583 -11.4390 -11.4390 -11.3141 -11.3141 -11.1642 -11.1642 -10.6953 -10.6953 -10.3346 -10.3346 -10.1134 -10.1134 -4.5900 -4.5900 -3.7220 -3.7220 -3.1533 -3.1533 -3.1195 -3.1195 -0.3396 -0.3396 0.7136 0.7136 0.8747 0.8747 1.2929 1.2929 1.4524 1.4524 1.5006 1.5006 1.6109 1.6109 1.8819 1.8819 2.4986 2.4986 6.9404 6.9404 8.2260 8.2260 9.2196 9.2196 9.3708 9.3708 k = 0.3125 0.3125-0.0000 ( 14339 PWs) bands (ev): -15.8517 -15.8517 -13.7761 -13.7761 -13.7596 -13.7596 -11.4403 -11.4403 -11.3245 -11.3245 -11.1641 -11.1641 -10.7116 -10.7116 -10.3132 -10.3132 -10.1009 -10.1009 -4.5895 -4.5895 -3.6756 -3.6756 -3.1517 -3.1517 -3.1194 -3.1194 -0.3494 -0.3494 0.6457 0.6457 0.8725 0.8725 1.2892 1.2892 1.4589 1.4589 1.5116 1.5116 1.6144 1.6144 1.8696 1.8696 2.4048 2.4048 7.0545 7.0545 8.3282 8.3282 9.1586 9.1586 9.3452 9.3452 k = 0.3000 0.3000-0.0000 ( 14349 PWs) bands (ev): -15.8520 -15.8520 -13.7765 -13.7765 -13.7609 -13.7609 -11.4417 -11.4417 -11.3347 -11.3347 -11.1640 -11.1640 -10.7276 -10.7276 -10.2915 -10.2915 -10.0887 -10.0887 -4.5890 -4.5890 -3.6266 -3.6266 -3.1502 -3.1502 -3.1194 -3.1194 -0.3594 -0.3594 0.5775 0.5775 0.8659 0.8659 1.2882 1.2882 1.4657 1.4657 1.5225 1.5225 1.6175 1.6175 1.8574 1.8574 2.3138 2.3138 7.1695 7.1695 8.4252 8.4252 9.0987 9.0987 9.3111 9.3111 k = 0.2875 0.2875-0.0000 ( 14367 PWs) bands (ev): -15.8522 -15.8522 -13.7769 -13.7769 -13.7622 -13.7622 -11.4431 -11.4431 -11.3448 -11.3448 -11.1638 -11.1638 -10.7432 -10.7432 -10.2696 -10.2696 -10.0770 -10.0770 -4.5887 -4.5887 -3.5750 -3.5750 -3.1490 -3.1490 -3.1194 -3.1194 -0.3696 -0.3696 0.5094 0.5094 0.8537 0.8537 1.2903 1.2903 1.4726 1.4726 1.5332 1.5332 1.6203 1.6203 1.8455 1.8455 2.2267 2.2267 7.2847 7.2847 8.5112 8.5112 9.0442 9.0442 9.2740 9.2740 k = 0.2750 0.2750-0.0000 ( 14355 PWs) bands (ev): -15.8524 -15.8524 -13.7773 -13.7773 -13.7636 -13.7636 -11.4445 -11.4445 -11.3547 -11.3547 -11.1637 -11.1637 -10.7584 -10.7584 -10.2476 -10.2476 -10.0656 -10.0656 -4.5884 -4.5884 -3.5211 -3.5211 -3.1479 -3.1479 -3.1194 -3.1194 -0.3799 -0.3799 0.4418 0.4418 0.8350 0.8350 1.2956 1.2956 1.4797 1.4797 1.5434 1.5434 1.6228 1.6228 1.8338 1.8338 2.1447 2.1447 7.3995 7.3995 8.5764 8.5764 9.0016 9.0016 9.2377 9.2377 k = 0.2625 0.2625-0.0000 ( 14355 PWs) bands (ev): -15.8527 -15.8527 -13.7777 -13.7777 -13.7649 -13.7649 -11.4461 -11.4461 -11.3644 -11.3644 -11.1636 -11.1636 -10.7731 -10.7731 -10.2256 -10.2256 -10.0547 -10.0547 -4.5882 -4.5882 -3.4649 -3.4649 -3.1471 -3.1471 -3.1194 -3.1194 -0.3903 -0.3903 0.3752 0.3752 0.8092 0.8092 1.3041 1.3041 1.4869 1.4869 1.5531 1.5531 1.6251 1.6251 1.8224 1.8224 2.0689 2.0689 7.5130 7.5130 8.6080 8.6080 8.9774 8.9774 9.2045 9.2045 k = 0.2500 0.2500-0.0000 ( 14359 PWs) bands (ev): -15.8529 -15.8529 -13.7781 -13.7781 -13.7663 -13.7663 -11.4477 -11.4477 -11.3738 -11.3738 -11.1635 -11.1635 -10.7873 -10.7873 -10.2038 -10.2038 -10.0443 -10.0443 -4.5881 -4.5881 -3.4068 -3.4068 -3.1464 -3.1464 -3.1192 -3.1192 -0.4010 -0.4010 0.3099 0.3099 0.7758 0.7758 1.3155 1.3155 1.4942 1.4942 1.5620 1.5620 1.6272 1.6272 1.8112 1.8112 2.0005 2.0005 7.6247 7.6247 8.6011 8.6011 8.9669 8.9669 9.1724 9.1724 k = 0.2375 0.2375-0.0000 ( 14363 PWs) bands (ev): -15.8532 -15.8532 -13.7786 -13.7786 -13.7677 -13.7677 -11.4493 -11.4493 -11.3828 -11.3828 -11.1634 -11.1634 -10.8009 -10.8009 -10.1822 -10.1822 -10.0344 -10.0344 -4.5882 -4.5882 -3.3473 -3.3473 -3.1458 -3.1458 -3.1188 -3.1188 -0.4118 -0.4118 0.2463 0.2463 0.7345 0.7345 1.3294 1.3294 1.5015 1.5015 1.5699 1.5699 1.6293 1.6293 1.8003 1.8003 1.9406 1.9406 7.7336 7.7336 8.5657 8.5657 8.9535 8.9535 9.1316 9.1316 k = 0.2250 0.2250-0.0000 ( 14357 PWs) bands (ev): -15.8534 -15.8534 -13.7790 -13.7790 -13.7690 -13.7690 -11.4509 -11.4509 -11.3915 -11.3915 -11.1633 -11.1633 -10.8140 -10.8140 -10.1610 -10.1610 -10.0249 -10.0249 -4.5883 -4.5883 -3.2870 -3.2870 -3.1453 -3.1453 -3.1174 -3.1174 -0.4229 -0.4229 0.1848 0.1848 0.6855 0.6855 1.3454 1.3454 1.5088 1.5088 1.5766 1.5766 1.6312 1.6312 1.7893 1.7893 1.8900 1.8900 7.8386 7.8386 8.5158 8.5158 8.9289 8.9289 9.0784 9.0784 k = 0.2125 0.2125-0.0000 ( 14347 PWs) bands (ev): -15.8537 -15.8537 -13.7794 -13.7794 -13.7704 -13.7704 -11.4526 -11.4526 -11.3999 -11.3999 -11.1632 -11.1632 -10.8264 -10.8264 -10.1403 -10.1403 -10.0160 -10.0160 -4.5885 -4.5885 -3.2282 -3.2282 -3.1446 -3.1446 -3.1133 -3.1133 -0.4342 -0.4342 0.1258 0.1258 0.6293 0.6293 1.3630 1.3630 1.5160 1.5160 1.5818 1.5818 1.6331 1.6331 1.7779 1.7779 1.8496 1.8496 7.9379 7.9379 8.4609 8.4609 8.8953 8.8953 9.0188 9.0188 k = 0.2000 0.2000-0.0000 ( 14363 PWs) bands (ev): -15.8539 -15.8539 -13.7798 -13.7798 -13.7717 -13.7717 -11.4542 -11.4542 -11.4078 -11.4078 -11.1631 -11.1631 -10.8381 -10.8381 -10.1201 -10.1201 -10.0075 -10.0075 -4.5888 -4.5888 -3.1791 -3.1791 -3.1434 -3.1434 -3.0988 -3.0988 -0.4461 -0.4461 0.0695 0.0695 0.5665 0.5665 1.3818 1.3818 1.5230 1.5230 1.5855 1.5855 1.6346 1.6346 1.7656 1.7656 1.8198 1.8198 8.0275 8.0275 8.4088 8.4088 8.8567 8.8567 8.9580 8.9580 k = 0.1875 0.1875-0.0000 ( 14347 PWs) bands (ev): -15.8542 -15.8542 -13.7802 -13.7802 -13.7730 -13.7730 -11.4559 -11.4559 -11.4153 -11.4153 -11.1630 -11.1630 -10.8492 -10.8492 -10.1007 -10.1007 -9.9996 -9.9996 -4.5892 -4.5892 -3.1560 -3.1560 -3.1409 -3.1409 -3.0588 -3.0588 -0.4585 -0.4585 0.0163 0.0163 0.4983 0.4983 1.4012 1.4012 1.5299 1.5299 1.5878 1.5878 1.6355 1.6355 1.7531 1.7531 1.7999 1.7999 8.0980 8.0980 8.3710 8.3710 8.8158 8.8158 8.8983 8.8983 k = 0.1750 0.1750-0.0000 ( 14353 PWs) bands (ev): -15.8544 -15.8544 -13.7806 -13.7806 -13.7742 -13.7742 -11.4575 -11.4575 -11.4224 -11.4224 -11.1629 -11.1629 -10.8597 -10.8597 -10.0819 -10.0819 -9.9922 -9.9922 -4.5896 -4.5896 -3.1508 -3.1508 -3.1388 -3.1388 -2.9997 -2.9997 -0.4716 -0.4716 -0.0334 -0.0334 0.4256 0.4256 1.4208 1.4208 1.5366 1.5366 1.5890 1.5890 1.6357 1.6357 1.7422 1.7422 1.7872 1.7872 8.1285 8.1285 8.3689 8.3689 8.7741 8.7741 8.8413 8.8413 k = 0.1625 0.1625-0.0000 ( 14339 PWs) bands (ev): -15.8547 -15.8547 -13.7810 -13.7810 -13.7754 -13.7754 -11.4592 -11.4592 -11.4291 -11.4291 -11.1628 -11.1628 -10.8694 -10.8694 -10.0641 -10.0641 -9.9853 -9.9853 -4.5901 -4.5901 -3.1496 -3.1496 -3.1384 -3.1384 -2.9344 -2.9344 -0.4857 -0.4857 -0.0793 -0.0793 0.3500 0.3500 1.4403 1.4403 1.5429 1.5429 1.5894 1.5894 1.6349 1.6349 1.7348 1.7348 1.7789 1.7789 8.1112 8.1112 8.4106 8.4106 8.7325 8.7325 8.7881 8.7881 k = 0.1500 0.1500-0.0000 ( 14327 PWs) bands (ev): -15.8549 -15.8549 -13.7814 -13.7814 -13.7766 -13.7766 -11.4607 -11.4607 -11.4353 -11.4353 -11.1627 -11.1627 -10.8784 -10.8784 -10.0471 -10.0471 -9.9789 -9.9789 -4.5907 -4.5907 -3.1494 -3.1494 -3.1390 -3.1390 -2.8672 -2.8672 -0.5010 -0.5010 -0.1211 -0.1211 0.2727 0.2727 1.4593 1.4593 1.5489 1.5489 1.5895 1.5895 1.6333 1.6333 1.7311 1.7311 1.7731 1.7731 8.0694 8.0694 8.4719 8.4719 8.6917 8.6917 8.7404 8.7404 k = 0.1375 0.1375-0.0000 ( 14329 PWs) bands (ev): -15.8551 -15.8551 -13.7817 -13.7817 -13.7776 -13.7776 -11.4622 -11.4622 -11.4410 -11.4410 -11.1626 -11.1626 -10.8867 -10.8867 -10.0312 -10.0312 -9.9730 -9.9730 -4.5912 -4.5912 -3.1495 -3.1495 -3.1401 -3.1401 -2.7994 -2.7994 -0.5175 -0.5175 -0.1587 -0.1587 0.1950 0.1950 1.4775 1.4775 1.5543 1.5543 1.5899 1.5899 1.6313 1.6313 1.7306 1.7306 1.7692 1.7692 8.0201 8.0201 8.5317 8.5317 8.6521 8.6521 8.7030 8.7030 k = 0.1250 0.1250-0.0000 ( 14347 PWs) bands (ev): -15.8553 -15.8553 -13.7820 -13.7820 -13.7786 -13.7786 -11.4637 -11.4637 -11.4462 -11.4462 -11.1625 -11.1625 -10.8943 -10.8943 -10.0164 -10.0164 -9.9676 -9.9676 -4.5918 -4.5918 -3.1498 -3.1498 -3.1415 -3.1415 -2.7319 -2.7319 -0.5356 -0.5356 -0.1918 -0.1918 0.1183 0.1183 1.4945 1.4945 1.5591 1.5591 1.5907 1.5907 1.6292 1.6292 1.7323 1.7323 1.7665 1.7665 7.9698 7.9698 8.5676 8.5676 8.6140 8.6140 8.6927 8.6927 k = 0.1125 0.1125-0.0000 ( 14333 PWs) bands (ev): -15.8555 -15.8555 -13.7823 -13.7823 -13.7796 -13.7796 -11.4650 -11.4650 -11.4510 -11.4510 -11.1625 -11.1625 -10.9011 -10.9011 -10.0028 -10.0028 -9.9627 -9.9627 -4.5925 -4.5925 -3.1501 -3.1501 -3.1431 -3.1431 -2.6656 -2.6656 -0.5550 -0.5550 -0.2205 -0.2205 0.0439 0.0439 1.5102 1.5102 1.5632 1.5632 1.5923 1.5923 1.6274 1.6274 1.7355 1.7355 1.7648 1.7648 7.9211 7.9211 8.5612 8.5612 8.5776 8.5776 8.7258 8.7258 k = 0.1000 0.1000-0.0000 ( 14329 PWs) bands (ev): -15.8557 -15.8557 -13.7826 -13.7826 -13.7804 -13.7804 -11.4663 -11.4663 -11.4552 -11.4552 -11.1624 -11.1624 -10.9073 -10.9073 -9.9904 -9.9904 -9.9584 -9.9584 -4.5930 -4.5930 -3.1505 -3.1505 -3.1447 -3.1447 -2.6014 -2.6014 -0.5759 -0.5759 -0.2448 -0.2448 -0.0267 -0.0267 1.5241 1.5241 1.5665 1.5665 1.5945 1.5945 1.6259 1.6259 1.7396 1.7396 1.7639 1.7639 7.8754 7.8754 8.5361 8.5361 8.5433 8.5433 8.7778 8.7778 k = 0.0875 0.0875-0.0000 ( 14337 PWs) bands (ev): -15.8558 -15.8558 -13.7829 -13.7829 -13.7812 -13.7812 -11.4674 -11.4674 -11.4590 -11.4590 -11.1623 -11.1623 -10.9127 -10.9127 -9.9793 -9.9793 -9.9546 -9.9546 -4.5936 -4.5936 -3.1508 -3.1508 -3.1462 -3.1462 -2.5401 -2.5401 -0.5978 -0.5978 -0.2651 -0.2651 -0.0922 -0.0922 1.5363 1.5363 1.5689 1.5689 1.5973 1.5973 1.6251 1.6251 1.7441 1.7441 1.7635 1.7635 7.8337 7.8337 8.5086 8.5086 8.5120 8.5120 8.8316 8.8316 k = 0.0750 0.0750-0.0000 ( 14329 PWs) bands (ev): -15.8559 -15.8559 -13.7831 -13.7831 -13.7818 -13.7818 -11.4685 -11.4685 -11.4623 -11.4623 -11.1623 -11.1623 -10.9173 -10.9173 -9.9696 -9.9696 -9.9512 -9.9512 -4.5941 -4.5941 -3.1512 -3.1512 -3.1477 -3.1477 -2.4828 -2.4828 -0.6204 -0.6204 -0.2817 -0.2817 -0.1512 -0.1512 1.5466 1.5466 1.5705 1.5705 1.6003 1.6003 1.6248 1.6248 1.7487 1.7487 1.7635 1.7635 7.7964 7.7964 8.4828 8.4828 8.4843 8.4843 8.8827 8.8827 k = 0.0625 0.0625-0.0000 ( 14311 PWs) bands (ev): -15.8561 -15.8561 -13.7833 -13.7833 -13.7824 -13.7824 -11.4693 -11.4693 -11.4651 -11.4651 -11.1622 -11.1622 -10.9213 -10.9213 -9.9613 -9.9613 -9.9484 -9.9484 -4.5946 -4.5946 -3.1515 -3.1515 -3.1490 -3.1490 -2.4308 -2.4308 -0.6428 -0.6428 -0.2949 -0.2949 -0.2026 -0.2026 1.5550 1.5550 1.5716 1.5716 1.6032 1.6032 1.6253 1.6253 1.7531 1.7531 1.7637 1.7637 7.7642 7.7642 8.4599 8.4599 8.4605 8.4605 8.9294 8.9294 k = 0.0500 0.0500-0.0000 ( 14323 PWs) bands (ev): -15.8562 -15.8562 -13.7834 -13.7834 -13.7829 -13.7829 -11.4701 -11.4701 -11.4674 -11.4674 -11.1622 -11.1622 -10.9245 -10.9245 -9.9544 -9.9544 -9.9461 -9.9461 -4.5950 -4.5950 -3.1518 -3.1518 -3.1502 -3.1502 -2.3855 -2.3855 -0.6641 -0.6641 -0.3052 -0.3052 -0.2454 -0.2454 1.5616 1.5616 1.5722 1.5722 1.6056 1.6056 1.6263 1.6263 1.7571 1.7571 1.7641 1.7641 7.7373 7.7373 8.4406 8.4406 8.4408 8.4408 8.9711 8.9711 k = 0.0375 0.0375-0.0000 ( 14327 PWs) bands (ev): -15.8562 -15.8562 -13.7835 -13.7835 -13.7832 -13.7832 -11.4707 -11.4707 -11.4691 -11.4691 -11.1622 -11.1622 -10.9270 -10.9270 -9.9490 -9.9490 -9.9444 -9.9444 -4.5953 -4.5953 -3.1520 -3.1520 -3.1511 -3.1511 -2.3481 -2.3481 -0.6830 -0.6830 -0.3129 -0.3129 -0.2790 -0.2790 1.5665 1.5665 1.5724 1.5724 1.6075 1.6075 1.6276 1.6276 1.7604 1.7604 1.7644 1.7644 7.7160 7.7160 8.4253 8.4253 8.4254 8.4254 9.0067 9.0067 k = 0.0250 0.0250-0.0000 ( 14337 PWs) bands (ev): -15.8563 -15.8563 -13.7836 -13.7836 -13.7835 -13.7835 -11.4711 -11.4711 -11.4704 -11.4704 -11.1621 -11.1621 -10.9288 -10.9288 -9.9452 -9.9452 -9.9431 -9.9431 -4.5955 -4.5955 -3.1522 -3.1522 -3.1518 -3.1518 -2.3202 -2.3202 -0.6980 -0.6980 -0.3181 -0.3181 -0.3031 -0.3031 1.5699 1.5699 1.5725 1.5725 1.6088 1.6088 1.6289 1.6289 1.7629 1.7629 1.7647 1.7647 7.7007 7.7007 8.4142 8.4142 8.4143 8.4143 9.0347 9.0347 k = 0.0125 0.0125-0.0000 ( 14335 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7836 -13.7836 -11.4713 -11.4713 -11.4712 -11.4712 -11.1621 -11.1621 -10.9299 -10.9299 -9.9428 -9.9428 -9.9423 -9.9423 -4.5957 -4.5957 -3.1523 -3.1523 -3.1522 -3.1522 -2.3029 -2.3029 -0.7077 -0.7077 -0.3212 -0.3212 -0.3175 -0.3175 1.5719 1.5719 1.5726 1.5726 1.6096 1.6096 1.6298 1.6298 1.7645 1.7645 1.7650 1.7650 7.6914 7.6914 8.4075 8.4075 8.4075 8.4075 9.0532 9.0532 k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7837 -13.7837 -11.4714 -11.4714 -11.4714 -11.4714 -11.1621 -11.1621 -10.9302 -10.9302 -9.9421 -9.9421 -9.9421 -9.9421 -4.5957 -4.5957 -3.1523 -3.1523 -3.1523 -3.1523 -2.2970 -2.2970 -0.7110 -0.7110 -0.3222 -0.3222 -0.3222 -0.3222 1.5726 1.5726 1.5726 1.5726 1.6098 1.6098 1.6301 1.6301 1.7650 1.7650 1.7650 1.7650 7.6883 7.6883 8.4053 8.4053 8.4053 8.4053 9.0598 9.0598 k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7837 -13.7837 -11.4714 -11.4714 -11.4714 -11.4714 -11.1621 -11.1621 -10.9302 -10.9302 -9.9421 -9.9421 -9.9421 -9.9421 -4.5957 -4.5957 -3.1523 -3.1523 -3.1523 -3.1523 -2.2970 -2.2970 -0.7110 -0.7110 -0.3222 -0.3222 -0.3222 -0.3222 1.5726 1.5726 1.5726 1.5726 1.6098 1.6098 1.6301 1.6301 1.7650 1.7650 1.7650 1.7650 7.6883 7.6883 8.4053 8.4053 8.4053 8.4053 9.0598 9.0598 k = 0.0102 0.0102 0.0102 ( 14342 PWs) bands (ev): -15.8563 -15.8563 -13.7837 -13.7837 -13.7837 -13.7837 -11.4712 -11.4712 -11.4712 -11.4712 -11.1621 -11.1621 -10.9299 -10.9299 -9.9426 -9.9426 -9.9426 -9.9426 -4.5957 -4.5957 -3.1523 -3.1523 -3.1522 -3.1522 -2.3029 -2.3029 -0.7077 -0.7077 -0.3208 -0.3208 -0.3178 -0.3178 1.5719 1.5719 1.5726 1.5726 1.6096 1.6096 1.6298 1.6298 1.7645 1.7645 1.7650 1.7650 7.6914 7.6914 8.4075 8.4075 8.4075 8.4075 9.0532 9.0532 k = 0.0204 0.0204 0.0204 ( 14327 PWs) bands (ev): -15.8563 -15.8563 -13.7836 -13.7836 -13.7836 -13.7836 -11.4707 -11.4707 -11.4707 -11.4707 -11.1621 -11.1621 -10.9288 -10.9288 -9.9441 -9.9441 -9.9441 -9.9441 -4.5955 -4.5955 -3.1522 -3.1522 -3.1517 -3.1517 -2.3202 -2.3202 -0.6979 -0.6979 -0.3166 -0.3166 -0.3046 -0.3046 1.5697 1.5697 1.5727 1.5727 1.6088 1.6088 1.6289 1.6289 1.7628 1.7628 1.7649 1.7649 7.7007 7.7007 8.4142 8.4142 8.4142 8.4142 9.0347 9.0347 k = 0.0306 0.0306 0.0306 ( 14318 PWs) bands (ev): -15.8562 -15.8562 -13.7834 -13.7834 -13.7834 -13.7834 -11.4699 -11.4699 -11.4699 -11.4699 -11.1622 -11.1622 -10.9270 -10.9270 -9.9467 -9.9467 -9.9466 -9.9466 -4.5953 -4.5953 -3.1521 -3.1521 -3.1510 -3.1510 -2.3483 -2.3483 -0.6824 -0.6824 -0.3096 -0.3096 -0.2827 -0.2827 1.5662 1.5662 1.5726 1.5726 1.6075 1.6075 1.6277 1.6277 1.7602 1.7602 1.7647 1.7647 7.7160 7.7160 8.4253 8.4253 8.4253 8.4253 9.0066 9.0066 k = 0.0408 0.0408 0.0408 ( 14330 PWs) bands (ev): -15.8562 -15.8562 -13.7831 -13.7831 -13.7831 -13.7831 -11.4687 -11.4687 -11.4687 -11.4687 -11.1622 -11.1622 -10.9245 -10.9245 -9.9504 -9.9504 -9.9501 -9.9501 -4.5950 -4.5950 -3.1519 -3.1519 -3.1501 -3.1501 -2.3860 -2.3860 -0.6621 -0.6621 -0.2998 -0.2998 -0.2521 -0.2521 1.5613 1.5613 1.5718 1.5718 1.6057 1.6057 1.6267 1.6267 1.7567 1.7567 1.7645 1.7645 7.7372 7.7372 8.4406 8.4406 8.4407 8.4407 8.9709 8.9709 k = 0.0510 0.0510 0.0510 ( 14321 PWs) bands (ev): -15.8561 -15.8561 -13.7828 -13.7828 -13.7828 -13.7828 -11.4672 -11.4672 -11.4671 -11.4671 -11.1622 -11.1622 -10.9213 -10.9213 -9.9550 -9.9550 -9.9547 -9.9547 -4.5946 -4.5946 -3.1517 -3.1517 -3.1489 -3.1489 -2.4322 -2.4322 -0.6382 -0.6382 -0.2873 -0.2873 -0.2132 -0.2132 1.5550 1.5550 1.5699 1.5699 1.6037 1.6037 1.6262 1.6262 1.7526 1.7526 1.7644 1.7644 7.7641 7.7641 8.4598 8.4598 8.4602 8.4602 8.9292 8.9292 k = 0.0612 0.0612 0.0612 ( 14327 PWs) bands (ev): -15.8559 -15.8559 -13.7824 -13.7824 -13.7824 -13.7824 -11.4654 -11.4654 -11.4653 -11.4653 -11.1623 -11.1623 -10.9174 -10.9174 -9.9607 -9.9607 -9.9602 -9.9602 -4.5941 -4.5941 -3.1515 -3.1515 -3.1475 -3.1475 -2.4855 -2.4855 -0.6114 -0.6114 -0.2720 -0.2720 -0.1666 -0.1666 1.5474 1.5474 1.5660 1.5660 1.6019 1.6019 1.6264 1.6264 1.7482 1.7482 1.7643 1.7643 7.7963 7.7963 8.4826 8.4826 8.4836 8.4836 8.8825 8.8825 k = 0.0714 0.0714 0.0714 ( 14318 PWs) bands (ev): -15.8558 -15.8558 -13.7820 -13.7820 -13.7820 -13.7820 -11.4632 -11.4632 -11.4631 -11.4631 -11.1623 -11.1623 -10.9129 -10.9129 -9.9673 -9.9673 -9.9666 -9.9666 -4.5936 -4.5936 -3.1513 -3.1513 -3.1460 -3.1460 -2.5446 -2.5446 -0.5823 -0.5823 -0.2539 -0.2539 -0.1131 -0.1131 1.5385 1.5385 1.5597 1.5597 1.6007 1.6007 1.6278 1.6278 1.7438 1.7438 1.7644 1.7644 7.8334 7.8334 8.5082 8.5082 8.5107 8.5107 8.8317 8.8317 k = 0.0816 0.0816 0.0816 ( 14330 PWs) bands (ev): -15.8556 -15.8556 -13.7815 -13.7815 -13.7815 -13.7815 -11.4607 -11.4607 -11.4605 -11.4605 -11.1624 -11.1624 -10.9076 -10.9076 -9.9749 -9.9749 -9.9740 -9.9740 -4.5931 -4.5931 -3.1511 -3.1511 -3.1444 -3.1444 -2.6085 -2.6085 -0.5512 -0.5512 -0.2332 -0.2332 -0.0537 -0.0537 1.5284 1.5284 1.5511 1.5511 1.5999 1.5999 1.6303 1.6303 1.7398 1.7398 1.7647 1.7647 7.8750 7.8750 8.5350 8.5350 8.5411 8.5411 8.7785 8.7785 k = 0.0918 0.0918 0.0918 ( 14336 PWs) bands (ev): -15.8555 -15.8555 -13.7809 -13.7809 -13.7809 -13.7809 -11.4579 -11.4579 -11.4576 -11.4576 -11.1625 -11.1625 -10.9017 -10.9017 -9.9834 -9.9834 -9.9822 -9.9822 -4.5926 -4.5926 -3.1509 -3.1509 -3.1428 -3.1428 -2.6760 -2.6760 -0.5182 -0.5182 -0.2098 -0.2098 0.0105 0.0105 1.5170 1.5170 1.5406 1.5406 1.5994 1.5994 1.6342 1.6342 1.7364 1.7364 1.7652 1.7652 7.9203 7.9203 8.5584 8.5584 8.5746 8.5746 8.7278 8.7278 k = 0.1020 0.1020 0.1020 ( 14348 PWs) bands (ev): -15.8553 -15.8553 -13.7803 -13.7803 -13.7803 -13.7803 -11.4547 -11.4547 -11.4544 -11.4544 -11.1625 -11.1625 -10.8951 -10.8951 -9.9928 -9.9928 -9.9914 -9.9914 -4.5920 -4.5920 -3.1508 -3.1508 -3.1413 -3.1413 -2.7463 -2.7463 -0.4834 -0.4834 -0.1838 -0.1838 0.0783 0.0783 1.5047 1.5047 1.5285 1.5285 1.5991 1.5991 1.6393 1.6393 1.7340 1.7340 1.7659 1.7659 7.9686 7.9686 8.5624 8.5624 8.6107 8.6107 8.6955 8.6955 k = 0.1122 0.1122 0.1122 ( 14336 PWs) bands (ev): -15.8551 -15.8551 -13.7796 -13.7796 -13.7796 -13.7796 -11.4512 -11.4512 -11.4509 -11.4509 -11.1626 -11.1626 -10.8879 -10.8879 -10.0031 -10.0031 -10.0014 -10.0014 -4.5915 -4.5915 -3.1507 -3.1507 -3.1402 -3.1402 -2.8186 -2.8186 -0.4468 -0.4468 -0.1552 -0.1552 0.1486 0.1486 1.4914 1.4914 1.5151 1.5151 1.5993 1.5993 1.6457 1.6457 1.7328 1.7328 1.7670 1.7670 8.0186 8.0186 8.5271 8.5271 8.6489 8.6489 8.7023 8.7023 k = 0.1224 0.1224 0.1224 ( 14360 PWs) bands (ev): -15.8549 -15.8549 -13.7789 -13.7789 -13.7788 -13.7788 -11.4474 -11.4474 -11.4470 -11.4470 -11.1627 -11.1627 -10.8800 -10.8800 -10.0142 -10.0142 -10.0122 -10.0122 -4.5910 -4.5910 -3.1508 -3.1508 -3.1397 -3.1397 -2.8919 -2.8919 -0.4081 -0.4081 -0.1241 -0.1241 0.2202 0.2202 1.4772 1.4772 1.5007 1.5007 1.6005 1.6005 1.6532 1.6532 1.7330 1.7330 1.7685 1.7685 8.0681 8.0681 8.4680 8.4680 8.6887 8.6887 8.7340 8.7340 k = 0.1327 0.1327 0.1327 ( 14348 PWs) bands (ev): -15.8546 -15.8546 -13.7781 -13.7781 -13.7780 -13.7780 -11.4432 -11.4432 -11.4428 -11.4428 -11.1628 -11.1628 -10.8716 -10.8716 -10.0261 -10.0261 -10.0238 -10.0238 -4.5906 -4.5906 -3.1510 -3.1510 -3.1407 -3.1407 -2.9649 -2.9649 -0.3674 -0.3674 -0.0905 -0.0905 0.2920 0.2920 1.4623 1.4623 1.4854 1.4854 1.6033 1.6033 1.6617 1.6617 1.7349 1.7349 1.7703 1.7703 8.1119 8.1119 8.4048 8.4048 8.7292 8.7292 8.7752 8.7752 k = 0.1429 0.1429 0.1429 ( 14366 PWs) bands (ev): -15.8544 -15.8544 -13.7772 -13.7772 -13.7772 -13.7772 -11.4388 -11.4388 -11.4383 -11.4383 -11.1629 -11.1629 -10.8625 -10.8625 -10.0387 -10.0387 -10.0361 -10.0361 -4.5903 -4.5903 -3.1513 -3.1513 -3.1461 -3.1461 -3.0343 -3.0343 -0.3246 -0.3246 -0.0546 -0.0546 0.3627 0.3627 1.4468 1.4468 1.4693 1.4693 1.6083 1.6083 1.6712 1.6712 1.7388 1.7388 1.7725 1.7725 8.1363 8.1363 8.3554 8.3554 8.7695 8.7695 8.8209 8.8209 k = 0.1531 0.1531 0.1531 ( 14357 PWs) bands (ev): -15.8541 -15.8541 -13.7763 -13.7763 -13.7763 -13.7763 -11.4340 -11.4340 -11.4334 -11.4334 -11.1630 -11.1630 -10.8530 -10.8530 -10.0521 -10.0521 -10.0491 -10.0491 -4.5901 -4.5901 -3.1680 -3.1680 -3.1517 -3.1517 -3.0878 -3.0878 -0.2797 -0.2797 -0.0162 -0.0162 0.4314 0.4314 1.4308 1.4308 1.4526 1.4526 1.6160 1.6160 1.6817 1.6817 1.7450 1.7450 1.7751 1.7751 8.1156 8.1156 8.3462 8.3462 8.8082 8.8082 8.8690 8.8690 k = 0.1633 0.1633 0.1633 ( 14345 PWs) bands (ev): -15.8539 -15.8539 -13.7754 -13.7754 -13.7754 -13.7754 -11.4289 -11.4289 -11.4283 -11.4283 -11.1631 -11.1631 -10.8428 -10.8428 -10.0661 -10.0661 -10.0628 -10.0628 -4.5900 -4.5900 -3.2220 -3.2220 -3.1524 -3.1524 -3.1094 -3.1094 -0.2326 -0.2326 0.0243 0.0243 0.4968 0.4968 1.4145 1.4145 1.4355 1.4355 1.6267 1.6267 1.6932 1.6932 1.7543 1.7543 1.7781 1.7781 8.0513 8.0513 8.3754 8.3754 8.8430 8.8430 8.9184 8.9184 k = 0.1735 0.1735 0.1735 ( 14351 PWs) bands (ev): -15.8536 -15.8536 -13.7744 -13.7744 -13.7744 -13.7744 -11.4235 -11.4235 -11.4228 -11.4228 -11.1633 -11.1633 -10.8322 -10.8322 -10.0808 -10.0808 -10.0771 -10.0771 -4.5900 -4.5900 -3.2917 -3.2917 -3.1532 -3.1532 -3.1155 -3.1155 -0.1834 -0.1834 0.0670 0.0670 0.5579 0.5579 1.3979 1.3979 1.4179 1.4179 1.6399 1.6399 1.7055 1.7055 1.7680 1.7680 1.7815 1.7815 7.9665 7.9665 8.4192 8.4192 8.8706 8.8706 8.9679 8.9679 k = 0.1837 0.1837 0.1837 ( 14354 PWs) bands (ev): -15.8533 -15.8533 -13.7734 -13.7734 -13.7734 -13.7734 -11.4178 -11.4178 -11.4171 -11.4171 -11.1634 -11.1634 -10.8211 -10.8211 -10.0960 -10.0960 -10.0919 -10.0919 -4.5902 -4.5902 -3.3649 -3.3649 -3.1542 -3.1542 -3.1177 -3.1177 -0.1321 -0.1321 0.1118 0.1118 0.6138 0.6138 1.3812 1.3812 1.4000 1.4000 1.6548 1.6548 1.7186 1.7186 1.7854 1.7854 1.7881 1.7881 7.8721 7.8721 8.4652 8.4652 8.8863 8.8863 9.0162 9.0162 k = 0.1939 0.1939 0.1939 ( 14366 PWs) bands (ev): -15.8530 -15.8530 -13.7724 -13.7724 -13.7724 -13.7724 -11.4119 -11.4119 -11.4110 -11.4110 -11.1635 -11.1635 -10.8096 -10.8096 -10.1118 -10.1118 -10.1073 -10.1073 -4.5906 -4.5906 -3.4389 -3.4389 -3.1554 -3.1554 -3.1190 -3.1190 -0.0788 -0.0788 0.1585 0.1585 0.6639 0.6639 1.3645 1.3645 1.3820 1.3820 1.6701 1.6701 1.7317 1.7317 1.7897 1.7897 1.8171 1.8171 7.7722 7.7722 8.5075 8.5075 8.8838 8.8838 9.0610 9.0610 k = 0.2041 0.2041 0.2041 ( 14366 PWs) bands (ev): -15.8528 -15.8528 -13.7714 -13.7714 -13.7713 -13.7713 -11.4056 -11.4056 -11.4047 -11.4047 -11.1636 -11.1636 -10.7976 -10.7976 -10.1280 -10.1280 -10.1231 -10.1231 -4.5912 -4.5912 -3.5125 -3.5125 -3.1569 -3.1569 -3.1201 -3.1201 -0.0236 -0.0236 0.2071 0.2071 0.7079 0.7079 1.3479 1.3479 1.3639 1.3639 1.6845 1.6845 1.7447 1.7447 1.7945 1.7945 1.8566 1.8566 7.6683 7.6683 8.5416 8.5416 8.8578 8.8578 9.0991 9.0991 k = 0.2143 0.2143 0.2143 ( 14378 PWs) bands (ev): -15.8525 -15.8525 -13.7703 -13.7703 -13.7702 -13.7702 -11.3991 -11.3991 -11.3981 -11.3981 -11.1638 -11.1638 -10.7853 -10.7853 -10.1446 -10.1446 -10.1393 -10.1393 -4.5919 -4.5919 -3.5854 -3.5854 -3.1585 -3.1585 -3.1213 -3.1213 0.0336 0.0336 0.2573 0.2573 0.7458 0.7458 1.3315 1.3315 1.3458 1.3458 1.6977 1.6977 1.7576 1.7576 1.7998 1.7998 1.9067 1.9067 7.5616 7.5616 8.5628 8.5628 8.8072 8.8072 9.1272 9.1272 k = 0.2245 0.2245 0.2245 ( 14360 PWs) bands (ev): -15.8522 -15.8522 -13.7692 -13.7692 -13.7691 -13.7691 -11.3922 -11.3922 -11.3913 -11.3913 -11.1639 -11.1639 -10.7727 -10.7727 -10.1616 -10.1616 -10.1559 -10.1559 -4.5928 -4.5928 -3.6572 -3.6572 -3.1604 -3.1604 -3.1228 -3.1228 0.0925 0.0925 0.3092 0.3092 0.7780 0.7780 1.3154 1.3154 1.3279 1.3279 1.7099 1.7099 1.7704 1.7704 1.8055 1.8055 1.9668 1.9668 7.4526 7.4526 8.5664 8.5664 8.7359 8.7359 9.1448 9.1448 k = 0.2347 0.2347 0.2347 ( 14354 PWs) bands (ev): -15.8519 -15.8519 -13.7681 -13.7681 -13.7680 -13.7680 -11.3852 -11.3852 -11.3841 -11.3841 -11.1640 -11.1640 -10.7598 -10.7598 -10.1789 -10.1789 -10.1728 -10.1728 -4.5939 -4.5939 -3.7277 -3.7277 -3.1625 -3.1625 -3.1247 -3.1247 0.1531 0.1531 0.3624 0.3624 0.8052 0.8052 1.2997 1.2997 1.3103 1.3103 1.7214 1.7214 1.7833 1.7833 1.8118 1.8118 2.0356 2.0356 7.3417 7.3417 8.5490 8.5490 8.6496 8.6496 9.1575 9.1575 k = 0.2449 0.2449 0.2449 ( 14354 PWs) bands (ev): -15.8516 -15.8516 -13.7670 -13.7670 -13.7669 -13.7669 -11.3779 -11.3779 -11.3768 -11.3768 -11.1642 -11.1642 -10.7467 -10.7467 -10.1965 -10.1965 -10.1900 -10.1900 -4.5952 -4.5952 -3.7968 -3.7968 -3.1648 -3.1648 -3.1270 -3.1270 0.2153 0.2153 0.4169 0.4169 0.8280 0.8280 1.2844 1.2844 1.2929 1.2929 1.7324 1.7324 1.7964 1.7964 1.8184 1.8184 2.1120 2.1120 7.2295 7.2295 8.5098 8.5098 8.5532 8.5532 9.1724 9.1724 k = 0.2551 0.2551 0.2551 ( 14360 PWs) bands (ev): -15.8514 -15.8514 -13.7658 -13.7658 -13.7658 -13.7658 -11.3704 -11.3704 -11.3693 -11.3693 -11.1643 -11.1643 -10.7334 -10.7334 -10.2142 -10.2142 -10.2073 -10.2073 -4.5967 -4.5967 -3.8643 -3.8643 -3.1673 -3.1673 -3.1298 -3.1298 0.2788 0.2788 0.4724 0.4724 0.8474 0.8474 1.2697 1.2697 1.2759 1.2759 1.7432 1.7432 1.8096 1.8096 1.8256 1.8256 2.1947 2.1947 7.1161 7.1161 8.4502 8.4502 8.4516 8.4516 9.1927 9.1927 k = 0.2653 0.2653 0.2653 ( 14360 PWs) bands (ev): -15.8511 -15.8511 -13.7647 -13.7647 -13.7647 -13.7647 -11.3626 -11.3626 -11.3615 -11.3615 -11.1644 -11.1644 -10.7199 -10.7199 -10.2321 -10.2321 -10.2248 -10.2248 -4.5983 -4.5983 -3.9300 -3.9300 -3.1700 -3.1700 -3.1330 -3.1330 0.3435 0.3435 0.5287 0.5287 0.8640 0.8640 1.2556 1.2556 1.2594 1.2594 1.7538 1.7538 1.8230 1.8230 1.8332 1.8332 2.2827 2.2827 7.0021 7.0021 8.3430 8.3430 8.3784 8.3784 9.2179 9.2179 k = 0.2755 0.2755 0.2755 ( 14369 PWs) bands (ev): -15.8508 -15.8508 -13.7636 -13.7636 -13.7636 -13.7636 -11.3547 -11.3547 -11.3536 -11.3536 -11.1646 -11.1646 -10.7064 -10.7064 -10.2501 -10.2501 -10.2424 -10.2424 -4.6002 -4.6002 -3.9939 -3.9939 -3.1728 -3.1728 -3.1366 -3.1366 0.4093 0.4093 0.5856 0.5856 0.8786 0.8786 1.2422 1.2422 1.2435 1.2435 1.7645 1.7645 1.8364 1.8364 1.8412 1.8412 2.3750 2.3750 6.8877 6.8877 8.2334 8.2334 8.2943 8.2943 9.2463 9.2463 k = 0.2857 0.2857 0.2857 ( 14348 PWs) bands (ev): -15.8506 -15.8506 -13.7625 -13.7625 -13.7625 -13.7625 -11.3467 -11.3467 -11.3455 -11.3455 -11.1647 -11.1647 -10.6928 -10.6928 -10.2681 -10.2681 -10.2599 -10.2599 -4.6022 -4.6022 -4.0558 -4.0558 -3.1758 -3.1758 -3.1407 -3.1407 0.4759 0.4759 0.6429 0.6429 0.8916 0.8916 1.2281 1.2281 1.2296 1.2296 1.7752 1.7752 1.8497 1.8497 1.8498 1.8498 2.4709 2.4709 6.7731 6.7731 8.1227 8.1227 8.2027 8.2027 9.2761 9.2761 k = 0.2959 0.2959 0.2959 ( 14370 PWs) bands (ev): -15.8503 -15.8503 -13.7614 -13.7614 -13.7614 -13.7614 -11.3384 -11.3384 -11.3373 -11.3373 -11.1649 -11.1649 -10.6793 -10.6793 -10.2860 -10.2860 -10.2775 -10.2775 -4.6043 -4.6043 -4.1156 -4.1156 -3.1789 -3.1789 -3.1451 -3.1451 0.5430 0.5430 0.7001 0.7001 0.9037 0.9037 1.2134 1.2134 1.2179 1.2179 1.7861 1.7861 1.8586 1.8586 1.8631 1.8631 2.5696 2.5696 6.6588 6.6588 8.0118 8.0118 8.1060 8.1060 9.3060 9.3060 k = 0.3061 0.3061 0.3061 ( 14370 PWs) bands (ev): -15.8501 -15.8501 -13.7604 -13.7604 -13.7603 -13.7603 -11.3301 -11.3301 -11.3289 -11.3289 -11.1650 -11.1650 -10.6659 -10.6659 -10.3038 -10.3038 -10.2949 -10.2949 -4.6065 -4.6065 -4.1733 -4.1733 -3.1822 -3.1822 -3.1499 -3.1499 0.6105 0.6105 0.7569 0.7569 0.9150 0.9150 1.1995 1.1995 1.2073 1.2073 1.7971 1.7971 1.8679 1.8679 1.8763 1.8763 2.6705 2.6705 6.5449 6.5449 7.9015 7.9015 8.0060 8.0060 9.3348 9.3348 k = 0.3163 0.3163 0.3163 ( 14364 PWs) bands (ev): -15.8498 -15.8498 -13.7593 -13.7593 -13.7593 -13.7593 -11.3217 -11.3217 -11.3206 -11.3206 -11.1651 -11.1651 -10.6527 -10.6527 -10.3214 -10.3214 -10.3121 -10.3121 -4.6089 -4.6089 -4.2287 -4.2287 -3.1855 -3.1855 -3.1550 -3.1550 0.6778 0.6778 0.8129 0.8129 0.9259 0.9259 1.1864 1.1864 1.1979 1.1979 1.8082 1.8082 1.8776 1.8776 1.8894 1.8894 2.7730 2.7730 6.4318 6.4318 7.7924 7.7924 7.9041 7.9041 9.3621 9.3621 k = 0.3265 0.3265 0.3265 ( 14367 PWs) bands (ev): -15.8496 -15.8496 -13.7583 -13.7583 -13.7583 -13.7583 -11.3133 -11.3133 -11.3121 -11.3121 -11.1653 -11.1653 -10.6396 -10.6396 -10.3388 -10.3388 -10.3291 -10.3291 -4.6113 -4.6113 -4.2817 -4.2817 -3.1888 -3.1888 -3.1602 -3.1602 0.7448 0.7448 0.8673 0.8673 0.9366 0.9366 1.1743 1.1743 1.1903 1.1903 1.8195 1.8195 1.8877 1.8877 1.9022 1.9022 2.8768 2.8768 6.3198 6.3198 7.6852 7.6852 7.8014 7.8014 9.3874 9.3874 k = 0.3367 0.3367 0.3367 ( 14367 PWs) bands (ev): -15.8494 -15.8494 -13.7573 -13.7573 -13.7573 -13.7573 -11.3048 -11.3048 -11.3037 -11.3037 -11.1654 -11.1654 -10.6269 -10.6269 -10.3558 -10.3558 -10.3457 -10.3457 -4.6138 -4.6138 -4.3322 -4.3322 -3.1922 -3.1922 -3.1657 -3.1657 0.8107 0.8107 0.9193 0.9193 0.9472 0.9472 1.1634 1.1634 1.1849 1.1849 1.8308 1.8308 1.8981 1.8981 1.9148 1.9148 2.9812 2.9812 6.2091 6.2091 7.5804 7.5804 7.6986 7.6986 9.4105 9.4105 k = 0.3469 0.3469 0.3469 ( 14361 PWs) bands (ev): -15.8492 -15.8492 -13.7564 -13.7564 -13.7563 -13.7563 -11.2964 -11.2964 -11.2954 -11.2954 -11.1655 -11.1655 -10.6145 -10.6145 -10.3724 -10.3724 -10.3620 -10.3620 -4.6163 -4.6163 -4.3802 -4.3802 -3.1956 -3.1956 -3.1713 -3.1713 0.8747 0.8747 0.9579 0.9579 0.9672 0.9672 1.1540 1.1540 1.1830 1.1830 1.8423 1.8423 1.9088 1.9088 1.9270 1.9270 3.0860 3.0860 6.1001 6.1001 7.4784 7.4784 7.5965 7.5965 9.4311 9.4311 k = 0.3571 0.3571 0.3571 ( 14364 PWs) bands (ev): -15.8490 -15.8490 -13.7555 -13.7555 -13.7554 -13.7554 -11.2881 -11.2881 -11.2871 -11.2871 -11.1656 -11.1656 -10.6026 -10.6026 -10.3886 -10.3886 -10.3778 -10.3778 -4.6188 -4.6188 -4.4255 -4.4255 -3.1989 -3.1989 -3.1769 -3.1769 0.9349 0.9349 0.9695 0.9695 1.0088 1.0088 1.1471 1.1471 1.1867 1.1867 1.8539 1.8539 1.9198 1.9198 1.9388 1.9388 3.1907 3.1907 5.9930 5.9930 7.3798 7.3798 7.4958 7.4958 9.4492 9.4492 k = 0.3673 0.3673 0.3673 ( 14361 PWs) bands (ev): -15.8488 -15.8488 -13.7546 -13.7546 -13.7546 -13.7546 -11.2800 -11.2800 -11.2790 -11.2790 -11.1657 -11.1657 -10.5912 -10.5912 -10.4041 -10.4041 -10.3931 -10.3931 -4.6213 -4.6213 -4.4681 -4.4681 -3.2022 -3.2022 -3.1825 -3.1825 0.9738 0.9738 0.9969 0.9969 1.0408 1.0408 1.1446 1.1446 1.1988 1.1988 1.8656 1.8656 1.9310 1.9310 1.9502 1.9502 3.2949 3.2949 5.8882 5.8882 7.2851 7.2851 7.3971 7.3971 9.4649 9.4649 k = 0.3776 0.3776 0.3776 ( 14373 PWs) bands (ev): -15.8487 -15.8487 -13.7538 -13.7538 -13.7538 -13.7538 -11.2720 -11.2720 -11.2711 -11.2711 -11.1658 -11.1658 -10.5803 -10.5803 -10.4190 -10.4190 -10.4077 -10.4077 -4.6238 -4.6238 -4.5079 -4.5079 -3.2054 -3.2054 -3.1881 -3.1881 0.9861 0.9861 1.0395 1.0395 1.0611 1.0611 1.1519 1.1519 1.2210 1.2210 1.8772 1.8772 1.9424 1.9424 1.9612 1.9612 3.3982 3.3982 5.7860 5.7860 7.1947 7.1947 7.3009 7.3009 9.4779 9.4779 k = 0.3878 0.3878 0.3878 ( 14367 PWs) bands (ev): -15.8485 -15.8485 -13.7530 -13.7530 -13.7530 -13.7530 -11.2643 -11.2643 -11.2635 -11.2635 -11.1659 -11.1659 -10.5700 -10.5700 -10.4332 -10.4332 -10.4216 -10.4216 -4.6262 -4.6262 -4.5448 -4.5448 -3.2084 -3.2084 -3.1934 -3.1934 0.9962 0.9962 1.0643 1.0643 1.0713 1.0713 1.1772 1.1772 1.2513 1.2513 1.8888 1.8888 1.9539 1.9539 1.9716 1.9716 3.5001 3.5001 5.6868 5.6868 7.1091 7.1091 7.2078 7.2078 9.4883 9.4883 k = 0.3980 0.3980 0.3980 ( 14394 PWs) bands (ev): -15.8484 -15.8484 -13.7523 -13.7523 -13.7523 -13.7523 -11.2569 -11.2569 -11.2562 -11.2562 -11.1660 -11.1660 -10.5605 -10.5605 -10.4464 -10.4464 -10.4347 -10.4347 -4.6285 -4.6285 -4.5788 -4.5788 -3.2113 -3.2113 -3.1986 -3.1986 1.0056 1.0056 1.0720 1.0720 1.0753 1.0753 1.2176 1.2176 1.2856 1.2856 1.9004 1.9004 1.9653 1.9653 1.9815 1.9815 3.6002 3.6002 5.5907 5.5907 7.0288 7.0288 7.1186 7.1186 9.4963 9.4963 k = 0.4082 0.4082 0.4082 ( 14388 PWs) bands (ev): -15.8482 -15.8482 -13.7517 -13.7517 -13.7516 -13.7516 -11.2499 -11.2499 -11.2493 -11.2493 -11.1661 -11.1661 -10.5517 -10.5517 -10.4588 -10.4588 -10.4469 -10.4469 -4.6306 -4.6306 -4.6097 -4.6097 -3.2140 -3.2140 -3.2034 -3.2034 1.0144 1.0144 1.0720 1.0720 1.0759 1.0759 1.2628 1.2628 1.3206 1.3206 1.9117 1.9117 1.9767 1.9767 1.9909 1.9909 3.6979 3.6979 5.4983 5.4983 6.9543 6.9543 7.0338 7.0338 9.5017 9.5017 k = 0.4184 0.4184 0.4184 ( 14388 PWs) bands (ev): -15.8481 -15.8481 -13.7511 -13.7511 -13.7511 -13.7511 -11.2434 -11.2434 -11.2429 -11.2429 -11.1662 -11.1662 -10.5439 -10.5439 -10.4700 -10.4700 -10.4581 -10.4581 -4.6378 -4.6378 -4.6323 -4.6323 -3.2165 -3.2165 -3.2080 -3.2080 1.0225 1.0225 1.0696 1.0696 1.0749 1.0749 1.3073 1.3073 1.3541 1.3541 1.9227 1.9227 1.9878 1.9878 1.9997 1.9997 3.7926 3.7926 5.4100 5.4100 6.8860 6.8860 6.9544 6.9544 9.5048 9.5048 k = 0.4286 0.4286 0.4286 ( 14388 PWs) bands (ev): -15.8480 -15.8480 -13.7505 -13.7505 -13.7505 -13.7505 -11.2374 -11.2374 -11.2370 -11.2370 -11.1662 -11.1662 -10.5369 -10.5369 -10.4800 -10.4800 -10.4683 -10.4683 -4.6624 -4.6624 -4.6343 -4.6343 -3.2187 -3.2187 -3.2121 -3.2121 1.0298 1.0298 1.0665 1.0665 1.0732 1.0732 1.3487 1.3487 1.3852 1.3852 1.9331 1.9331 1.9984 1.9984 2.0079 2.0079 3.8835 3.8835 5.3261 5.3261 6.8245 6.8245 6.8810 6.8810 9.5058 9.5058 k = 0.4388 0.4388 0.4388 ( 14394 PWs) bands (ev): -15.8479 -15.8479 -13.7501 -13.7501 -13.7501 -13.7501 -11.2320 -11.2320 -11.2317 -11.2317 -11.1663 -11.1663 -10.5312 -10.5312 -10.4886 -10.4886 -10.4773 -10.4773 -4.6839 -4.6839 -4.6360 -4.6360 -3.2207 -3.2207 -3.2158 -3.2158 1.0360 1.0360 1.0638 1.0638 1.0712 1.0712 1.3857 1.3857 1.4129 1.4129 1.9429 1.9429 2.0083 2.0083 2.0155 2.0155 3.9698 3.9698 5.2473 5.2473 6.7701 6.7701 6.8145 6.8145 9.5051 9.5051 k = 0.4490 0.4490 0.4490 ( 14412 PWs) bands (ev): -15.8478 -15.8478 -13.7497 -13.7497 -13.7497 -13.7497 -11.2273 -11.2273 -11.2271 -11.2271 -11.1664 -11.1664 -10.5267 -10.5267 -10.4955 -10.4955 -10.4851 -10.4851 -4.7022 -4.7022 -4.6374 -4.6374 -3.2225 -3.2225 -3.2190 -3.2190 1.0407 1.0407 1.0619 1.0619 1.0693 1.0693 1.4178 1.4178 1.4368 1.4368 1.9516 1.9516 2.0173 2.0173 2.0223 2.0223 4.0501 4.0501 5.1743 5.1743 6.7232 6.7232 6.7561 6.7561 9.5031 9.5031 k = 0.4592 0.4592 0.4592 ( 14412 PWs) bands (ev): -15.8478 -15.8478 -13.7494 -13.7494 -13.7494 -13.7494 -11.2234 -11.2234 -11.2233 -11.2233 -11.1664 -11.1664 -10.5240 -10.5240 -10.5003 -10.5003 -10.4915 -10.4915 -4.7173 -4.7173 -4.6386 -4.6386 -3.2239 -3.2239 -3.2216 -3.2216 1.0437 1.0437 1.0612 1.0612 1.0676 1.0676 1.4445 1.4445 1.4567 1.4567 1.9592 1.9592 2.0251 2.0251 2.0283 2.0283 4.1229 4.1229 5.1086 5.1086 6.6843 6.6843 6.7065 6.7065 9.5005 9.5005 k = 0.4694 0.4694 0.4694 ( 14394 PWs) bands (ev): -15.8477 -15.8477 -13.7491 -13.7491 -13.7491 -13.7491 -11.2203 -11.2203 -11.2202 -11.2202 -11.1664 -11.1664 -10.5232 -10.5232 -10.5027 -10.5027 -10.4966 -10.4966 -4.7290 -4.7290 -4.6395 -4.6395 -3.2250 -3.2250 -3.2238 -3.2238 1.0449 1.0449 1.0618 1.0618 1.0662 1.0662 1.4654 1.4654 1.4723 1.4723 1.9653 1.9653 2.0315 2.0315 2.0333 2.0333 4.1856 4.1856 5.0519 5.0519 6.6537 6.6537 6.6667 6.6667 9.4976 9.4976 k = 0.4796 0.4796 0.4796 ( 14382 PWs) bands (ev): -15.8477 -15.8477 -13.7489 -13.7489 -13.7489 -13.7489 -11.2180 -11.2180 -11.2180 -11.2180 -11.1665 -11.1665 -10.5237 -10.5237 -10.5035 -10.5035 -10.5003 -10.5003 -4.7374 -4.7374 -4.6402 -4.6402 -3.2259 -3.2259 -3.2253 -3.2253 1.0451 1.0451 1.0630 1.0630 1.0651 1.0651 1.4804 1.4804 1.4835 1.4835 1.9697 1.9697 2.0363 2.0363 2.0370 2.0370 4.2352 4.2352 5.0070 5.0070 6.6317 6.6317 6.6376 6.6376 9.4948 9.4948 k = 0.4898 0.4898 0.4898 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7488 -13.7488 -13.7488 -13.7488 -11.2166 -11.2166 -11.2166 -11.2166 -11.1665 -11.1665 -10.5245 -10.5245 -10.5034 -10.5034 -10.5026 -10.5026 -4.7424 -4.7424 -4.6406 -4.6406 -3.2263 -3.2263 -3.2262 -3.2262 1.0449 1.0449 1.0639 1.0639 1.0645 1.0645 1.4895 1.4895 1.4902 1.4902 1.9725 1.9725 2.0392 2.0392 2.0394 2.0394 4.2675 4.2675 4.9777 4.9777 6.6183 6.6183 6.6198 6.6198 9.4917 9.4917 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7488 -13.7488 -13.7488 -13.7488 -11.2162 -11.2162 -11.2162 -11.2162 -11.1665 -11.1665 -10.5248 -10.5248 -10.5033 -10.5033 -10.5033 -10.5033 -4.7441 -4.7441 -4.6407 -4.6407 -3.2265 -3.2265 -3.2265 -3.2265 1.0448 1.0448 1.0643 1.0643 1.0643 1.0643 1.4925 1.4925 1.4925 1.4925 1.9734 1.9734 2.0402 2.0402 2.0402 2.0402 4.2788 4.2788 4.9674 4.9674 6.6139 6.6139 6.6139 6.6139 9.4899 9.4899 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7488 -13.7488 -13.7488 -13.7488 -11.2162 -11.2162 -11.2162 -11.2162 -11.1665 -11.1665 -10.5248 -10.5248 -10.5033 -10.5033 -10.5033 -10.5033 -4.7441 -4.7441 -4.6407 -4.6407 -3.2265 -3.2265 -3.2265 -3.2265 1.0448 1.0448 1.0643 1.0643 1.0643 1.0643 1.4925 1.4925 1.4925 1.4925 1.9734 1.9734 2.0402 2.0402 2.0402 2.0402 4.2788 4.2788 4.9674 4.9674 6.6139 6.6139 6.6139 6.6139 9.4899 9.4899 k = 0.4875 0.5000 0.4875 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7488 -13.7488 -13.7488 -13.7488 -11.2168 -11.2168 -11.2164 -11.2164 -11.1665 -11.1665 -10.5245 -10.5245 -10.5034 -10.5034 -10.5026 -10.5026 -4.7424 -4.7424 -4.6406 -4.6406 -3.2263 -3.2263 -3.2262 -3.2262 1.0449 1.0449 1.0639 1.0639 1.0645 1.0645 1.4885 1.4885 1.4912 1.4912 1.9725 1.9725 2.0391 2.0391 2.0395 2.0395 4.2675 4.2675 4.9777 4.9777 6.6173 6.6173 6.6208 6.6208 9.4918 9.4918 k = 0.4750 0.5000 0.4750 ( 14382 PWs) bands (ev): -15.8477 -15.8477 -13.7490 -13.7490 -13.7489 -13.7489 -11.2189 -11.2189 -11.2171 -11.2171 -11.1665 -11.1665 -10.5236 -10.5236 -10.5037 -10.5037 -10.5002 -10.5002 -4.7374 -4.7374 -4.6402 -4.6402 -3.2259 -3.2259 -3.2253 -3.2253 1.0450 1.0450 1.0629 1.0629 1.0653 1.0653 1.4766 1.4766 1.4873 1.4873 1.9697 1.9697 2.0358 2.0358 2.0375 2.0375 4.2354 4.2354 5.0068 5.0068 6.6277 6.6277 6.6416 6.6416 9.4954 9.4954 k = 0.4625 0.5000 0.4625 ( 14386 PWs) bands (ev): -15.8477 -15.8477 -13.7493 -13.7493 -13.7490 -13.7490 -11.2222 -11.2222 -11.2182 -11.2182 -11.1664 -11.1664 -10.5227 -10.5227 -10.5041 -10.5041 -10.4958 -10.4958 -4.7290 -4.7290 -4.6395 -4.6395 -3.2250 -3.2250 -3.2237 -3.2237 1.0447 1.0447 1.0617 1.0617 1.0664 1.0664 1.4568 1.4568 1.4809 1.4809 1.9651 1.9651 2.0306 2.0306 2.0342 2.0342 4.1868 4.1868 5.0507 5.0507 6.6449 6.6449 6.6755 6.6755 9.4993 9.4993 k = 0.4500 0.5000 0.4500 ( 14394 PWs) bands (ev): -15.8478 -15.8478 -13.7497 -13.7497 -13.7491 -13.7491 -11.2268 -11.2268 -11.2198 -11.2198 -11.1664 -11.1664 -10.5220 -10.5220 -10.5046 -10.5046 -10.4892 -10.4892 -4.7173 -4.7173 -4.6386 -4.6386 -3.2239 -3.2239 -3.2216 -3.2216 1.0433 1.0433 1.0612 1.0612 1.0680 1.0680 1.4293 1.4293 1.4719 1.4719 1.9588 1.9588 2.0234 2.0234 2.0299 2.0299 4.1261 4.1261 5.1053 5.1053 6.6691 6.6691 6.7218 6.7218 9.5038 9.5038 k = 0.4375 0.5000 0.4375 ( 14410 PWs) bands (ev): -15.8478 -15.8478 -13.7501 -13.7501 -13.7492 -13.7492 -11.2325 -11.2325 -11.2218 -11.2218 -11.1664 -11.1664 -10.5218 -10.5218 -10.5053 -10.5053 -10.4804 -10.4804 -4.7023 -4.7023 -4.6374 -4.6374 -3.2225 -3.2225 -3.2190 -3.2190 1.0399 1.0399 1.0621 1.0621 1.0700 1.0700 1.3945 1.3945 1.4604 1.4604 1.9507 1.9507 2.0147 2.0147 2.0247 2.0247 4.0571 4.0571 5.1673 5.1673 6.7001 6.7001 6.7795 6.7795 9.5091 9.5091 k = 0.4250 0.5000 0.4250 ( 14390 PWs) bands (ev): -15.8479 -15.8479 -13.7507 -13.7507 -13.7494 -13.7494 -11.2392 -11.2392 -11.2243 -11.2243 -11.1663 -11.1663 -10.5220 -10.5220 -10.5060 -10.5060 -10.4694 -10.4694 -4.6840 -4.6840 -4.6360 -4.6360 -3.2207 -3.2207 -3.2158 -3.2158 1.0349 1.0349 1.0642 1.0642 1.0723 1.0723 1.3527 1.3527 1.4464 1.4464 1.9411 1.9411 2.0044 2.0044 2.0188 2.0188 3.9825 3.9825 5.2343 5.2343 6.7379 6.7379 6.8473 6.8473 9.5148 9.5148 k = 0.4125 0.5000 0.4125 ( 14386 PWs) bands (ev): -15.8480 -15.8480 -13.7514 -13.7514 -13.7496 -13.7496 -11.2468 -11.2468 -11.2271 -11.2271 -11.1662 -11.1662 -10.5226 -10.5226 -10.5068 -10.5068 -10.4565 -10.4565 -4.6626 -4.6626 -4.6343 -4.6343 -3.2187 -3.2187 -3.2121 -3.2121 1.0284 1.0284 1.0673 1.0673 1.0747 1.0747 1.3045 1.3045 1.4300 1.4300 1.9301 1.9301 1.9928 1.9928 2.0123 2.0123 3.9044 3.9044 5.3048 5.3048 6.7825 6.7825 6.9241 6.9241 9.5206 9.5206 k = 0.4000 0.5000 0.4000 ( 14382 PWs) bands (ev): -15.8481 -15.8481 -13.7522 -13.7522 -13.7499 -13.7499 -11.2551 -11.2551 -11.2304 -11.2304 -11.1662 -11.1662 -10.5235 -10.5235 -10.5076 -10.5076 -10.4419 -10.4419 -4.6382 -4.6382 -4.6324 -4.6324 -3.2164 -3.2164 -3.2081 -3.2081 1.0211 1.0211 1.0711 1.0711 1.0768 1.0768 1.2505 1.2505 1.4115 1.4115 1.9179 1.9179 1.9799 1.9799 2.0052 2.0052 3.8244 3.8244 5.3775 5.3775 6.8338 6.8338 7.0088 7.0088 9.5261 9.5261 k = 0.3875 0.5000 0.3875 ( 14392 PWs) bands (ev): -15.8482 -15.8482 -13.7531 -13.7531 -13.7502 -13.7502 -11.2641 -11.2641 -11.2340 -11.2340 -11.1661 -11.1661 -10.5247 -10.5247 -10.5084 -10.5084 -10.4259 -10.4259 -4.6306 -4.6306 -4.6104 -4.6104 -3.2138 -3.2138 -3.2036 -3.2036 1.0131 1.0131 1.0752 1.0752 1.0783 1.0783 1.1916 1.1916 1.3913 1.3913 1.9047 1.9047 1.9660 1.9660 1.9976 1.9976 3.7436 3.7436 5.4515 5.4515 6.8916 6.8916 7.1002 7.1002 9.5309 9.5309 k = 0.3750 0.5000 0.3750 ( 14406 PWs) bands (ev): -15.8483 -15.8483 -13.7540 -13.7540 -13.7505 -13.7505 -11.2735 -11.2735 -11.2380 -11.2380 -11.1660 -11.1660 -10.5261 -10.5261 -10.5091 -10.5091 -10.4085 -10.4085 -4.6284 -4.6284 -4.5799 -4.5799 -3.2110 -3.2110 -3.1988 -3.1988 1.0046 1.0046 1.0781 1.0781 1.0790 1.0790 1.1292 1.1292 1.3700 1.3700 1.8906 1.8906 1.9512 1.9512 1.9895 1.9895 3.6630 3.6630 5.5262 5.5262 6.9557 6.9557 7.1975 7.1975 9.5347 9.5347 k = 0.3625 0.5000 0.3625 ( 14388 PWs) bands (ev): -15.8485 -15.8485 -13.7550 -13.7550 -13.7508 -13.7508 -11.2833 -11.2833 -11.2423 -11.2423 -11.1659 -11.1659 -10.5278 -10.5278 -10.5098 -10.5098 -10.3901 -10.3901 -4.6262 -4.6262 -4.5464 -4.5464 -3.2079 -3.2079 -3.1938 -3.1938 0.9959 0.9959 1.0565 1.0565 1.0754 1.0754 1.0898 1.0898 1.3488 1.3488 1.8758 1.8758 1.9355 1.9355 1.9808 1.9808 3.5835 3.5835 5.6010 5.6010 7.0260 7.0260 7.2997 7.2997 9.5370 9.5370 k = 0.3500 0.5000 0.3500 ( 14384 PWs) bands (ev): -15.8486 -15.8486 -13.7561 -13.7561 -13.7512 -13.7512 -11.2934 -11.2934 -11.2469 -11.2469 -11.1658 -11.1658 -10.5297 -10.5297 -10.5104 -10.5104 -10.3708 -10.3708 -4.6238 -4.6238 -4.5103 -4.5103 -3.2047 -3.2047 -3.1886 -3.1886 0.9827 0.9827 0.9932 0.9932 1.0681 1.0681 1.0933 1.0933 1.3290 1.3290 1.8603 1.8603 1.9192 1.9192 1.9716 1.9716 3.5057 3.5057 5.6753 5.6753 7.1022 7.1022 7.4061 7.4061 9.5376 9.5376 k = 0.3375 0.5000 0.3375 ( 14380 PWs) bands (ev): -15.8488 -15.8488 -13.7573 -13.7573 -13.7516 -13.7516 -11.3036 -11.3036 -11.2518 -11.2518 -11.1657 -11.1657 -10.5317 -10.5317 -10.5110 -10.5110 -10.3507 -10.3507 -4.6213 -4.6213 -4.4714 -4.4714 -3.2012 -3.2012 -3.1833 -3.1833 0.9155 0.9155 0.9799 0.9799 1.0545 1.0545 1.0993 1.0993 1.3127 1.3127 1.8443 1.8443 1.9023 1.9023 1.9617 1.9617 3.4303 3.4303 5.7487 5.7487 7.1838 7.1838 7.5159 7.5159 9.5363 9.5363 k = 0.3250 0.5000 0.3250 ( 14388 PWs) bands (ev): -15.8489 -15.8489 -13.7585 -13.7585 -13.7520 -13.7520 -11.3139 -11.3139 -11.2570 -11.2570 -11.1656 -11.1656 -10.5339 -10.5339 -10.5115 -10.5115 -10.3300 -10.3300 -4.6188 -4.6188 -4.4301 -4.4301 -3.1976 -3.1976 -3.1779 -3.1779 0.8416 0.8416 0.9718 0.9718 1.0328 1.0328 1.1061 1.1061 1.3013 1.3013 1.8278 1.8278 1.8851 1.8851 1.9513 1.9513 3.3577 3.3577 5.8210 5.8210 7.2705 7.2705 7.6286 7.6286 9.5328 9.5328 k = 0.3125 0.5000 0.3125 ( 14392 PWs) bands (ev): -15.8491 -15.8491 -13.7597 -13.7597 -13.7524 -13.7524 -11.3242 -11.3242 -11.2624 -11.2624 -11.1655 -11.1655 -10.5362 -10.5362 -10.5119 -10.5119 -10.3087 -10.3087 -4.6162 -4.6162 -4.3863 -4.3863 -3.1939 -3.1939 -3.1725 -3.1725 0.7665 0.7665 0.9644 0.9644 1.0023 1.0023 1.1135 1.1135 1.2958 1.2958 1.8109 1.8109 1.8677 1.8677 1.9402 1.9402 3.2884 3.2884 5.8918 5.8918 7.3617 7.3617 7.7437 7.7437 9.5271 9.5271 k = 0.3000 0.5000 0.3000 ( 14388 PWs) bands (ev): -15.8493 -15.8493 -13.7610 -13.7610 -13.7529 -13.7529 -11.3345 -11.3345 -11.2679 -11.2679 -11.1654 -11.1654 -10.5386 -10.5386 -10.5123 -10.5123 -10.2872 -10.2872 -4.6136 -4.6136 -4.3403 -4.3403 -3.1900 -3.1900 -3.1672 -3.1672 0.6907 0.6907 0.9564 0.9564 0.9645 0.9645 1.1214 1.1214 1.2959 1.2959 1.7936 1.7936 1.8502 1.8502 1.9285 1.9285 3.2225 3.2225 5.9611 5.9611 7.4570 7.4570 7.8606 7.8606 9.5191 9.5191 k = 0.2875 0.5000 0.2875 ( 14388 PWs) bands (ev): -15.8495 -15.8495 -13.7624 -13.7624 -13.7533 -13.7533 -11.3445 -11.3445 -11.2736 -11.2736 -11.1653 -11.1653 -10.5410 -10.5410 -10.5126 -10.5126 -10.2654 -10.2654 -4.6110 -4.6110 -4.2923 -4.2923 -3.1860 -3.1860 -3.1621 -3.1621 0.6148 0.6148 0.9157 0.9157 0.9529 0.9529 1.1300 1.1300 1.3006 1.3006 1.7761 1.7761 1.8328 1.8328 1.9161 1.9161 3.1604 3.1604 6.0286 6.0286 7.5557 7.5557 7.9790 7.9790 9.5088 9.5088 k = 0.2750 0.5000 0.2750 ( 14370 PWs) bands (ev): -15.8497 -15.8497 -13.7637 -13.7637 -13.7538 -13.7538 -11.3544 -11.3544 -11.2795 -11.2795 -11.1652 -11.1652 -10.5435 -10.5435 -10.5129 -10.5129 -10.2436 -10.2436 -4.6085 -4.6085 -4.2423 -4.2423 -3.1820 -3.1820 -3.1571 -3.1571 0.5393 0.5393 0.8627 0.8627 0.9482 0.9482 1.1391 1.1391 1.3089 1.3089 1.7584 1.7584 1.8154 1.8154 1.9031 1.9031 3.1021 3.1021 6.0942 6.0942 7.6573 7.6573 8.0983 8.0983 9.4962 9.4962 k = 0.2625 0.5000 0.2625 ( 14366 PWs) bands (ev): -15.8499 -15.8499 -13.7651 -13.7651 -13.7542 -13.7542 -11.3641 -11.3641 -11.2854 -11.2854 -11.1651 -11.1651 -10.5459 -10.5459 -10.5131 -10.5131 -10.2218 -10.2218 -4.6060 -4.6060 -4.1905 -4.1905 -3.1779 -3.1779 -3.1523 -3.1523 0.4646 0.4646 0.8044 0.8044 0.9447 0.9447 1.1488 1.1488 1.3198 1.3198 1.7406 1.7406 1.7983 1.7983 1.8895 1.8895 3.0476 3.0476 6.1578 6.1578 7.7611 7.7611 8.2181 8.2181 9.4814 9.4814 k = 0.2500 0.5000 0.2500 ( 14332 PWs) bands (ev): -15.8501 -15.8501 -13.7665 -13.7665 -13.7547 -13.7547 -11.3735 -11.3735 -11.2913 -11.2913 -11.1650 -11.1650 -10.5483 -10.5483 -10.5133 -10.5133 -10.2001 -10.2001 -4.6036 -4.6036 -4.1372 -4.1372 -3.1738 -3.1738 -3.1479 -3.1479 0.3910 0.3910 0.7417 0.7417 0.9424 0.9424 1.1591 1.1591 1.3328 1.3328 1.7228 1.7228 1.7815 1.7815 1.8752 1.8752 2.9971 2.9971 6.2194 6.2194 7.8665 7.8665 8.3381 8.3381 9.4645 9.4645 k = 0.2375 0.5000 0.2375 ( 14350 PWs) bands (ev): -15.8503 -15.8503 -13.7678 -13.7678 -13.7552 -13.7552 -11.3825 -11.3825 -11.2973 -11.2973 -11.1648 -11.1648 -10.5507 -10.5507 -10.5135 -10.5135 -10.1787 -10.1787 -4.6013 -4.6013 -4.0826 -4.0826 -3.1697 -3.1697 -3.1437 -3.1437 0.3188 0.3188 0.6756 0.6756 0.9414 0.9414 1.1700 1.1700 1.3472 1.3472 1.7050 1.7050 1.7651 1.7651 1.8604 1.8604 2.9502 2.9502 6.2789 6.2789 7.9728 7.9728 8.4578 8.4578 9.4455 9.4455 k = 0.2250 0.5000 0.2250 ( 14342 PWs) bands (ev): -15.8505 -15.8505 -13.7692 -13.7692 -13.7557 -13.7557 -11.3912 -11.3912 -11.3032 -11.3032 -11.1647 -11.1647 -10.5530 -10.5530 -10.5136 -10.5136 -10.1576 -10.1576 -4.5990 -4.5990 -4.0270 -4.0270 -3.1656 -3.1656 -3.1398 -3.1398 0.2483 0.2483 0.6069 0.6069 0.9417 0.9417 1.1815 1.1815 1.3627 1.3627 1.6875 1.6875 1.7492 1.7492 1.8450 1.8450 2.9070 2.9070 6.3362 6.3362 8.0792 8.0792 8.5767 8.5767 9.4245 9.4245 k = 0.2125 0.5000 0.2125 ( 14362 PWs) bands (ev): -15.8507 -15.8507 -13.7705 -13.7705 -13.7561 -13.7561 -11.3996 -11.3996 -11.3090 -11.3090 -11.1646 -11.1646 -10.5552 -10.5552 -10.5136 -10.5136 -10.1371 -10.1371 -4.5969 -4.5969 -3.9705 -3.9705 -3.1616 -3.1616 -3.1363 -3.1363 0.1798 0.1798 0.5363 0.5363 0.9432 0.9432 1.1936 1.1936 1.3791 1.3791 1.6703 1.6703 1.7338 1.7338 1.8290 1.8290 2.8673 2.8673 6.3913 6.3913 8.1851 8.1851 8.6944 8.6944 9.4018 9.4018 k = 0.2000 0.5000 0.2000 ( 14354 PWs) bands (ev): -15.8509 -15.8509 -13.7719 -13.7719 -13.7566 -13.7566 -11.4075 -11.4075 -11.3148 -11.3148 -11.1645 -11.1645 -10.5574 -10.5574 -10.5137 -10.5137 -10.1170 -10.1170 -4.5949 -4.5949 -3.9134 -3.9134 -3.1576 -3.1576 -3.1332 -3.1332 0.1135 0.1135 0.4645 0.4645 0.9458 0.9458 1.2064 1.2064 1.3959 1.3959 1.6534 1.6534 1.7190 1.7190 1.8125 1.8125 2.8308 2.8308 6.4440 6.4440 8.2895 8.2895 8.8104 8.8104 9.3777 9.3777 k = 0.1875 0.5000 0.1875 ( 14340 PWs) bands (ev): -15.8510 -15.8510 -13.7731 -13.7731 -13.7570 -13.7570 -11.4150 -11.4150 -11.3204 -11.3204 -11.1644 -11.1644 -10.5594 -10.5594 -10.5137 -10.5137 -10.0977 -10.0977 -4.5930 -4.5930 -3.8561 -3.8561 -3.1537 -3.1537 -3.1304 -3.1304 0.0494 0.0494 0.3923 0.3923 0.9496 0.9496 1.2197 1.2197 1.4130 1.4130 1.6370 1.6370 1.7048 1.7048 1.7955 1.7955 2.7974 2.7974 6.4944 6.4944 8.3916 8.3916 8.9239 8.9239 9.3524 9.3524 k = 0.1750 0.5000 0.1750 ( 14342 PWs) bands (ev): -15.8512 -15.8512 -13.7744 -13.7744 -13.7575 -13.7575 -11.4221 -11.4221 -11.3258 -11.3258 -11.1643 -11.1643 -10.5614 -10.5614 -10.5136 -10.5136 -10.0791 -10.0791 -4.5913 -4.5913 -3.7990 -3.7990 -3.1500 -3.1500 -3.1280 -3.1280 -0.0121 -0.0121 0.3204 0.3204 0.9544 0.9544 1.2336 1.2336 1.4302 1.4302 1.6212 1.6212 1.6913 1.6913 1.7780 1.7780 2.7670 2.7670 6.5422 6.5422 8.4903 8.4903 9.0342 9.0342 9.3266 9.3266 k = 0.1625 0.5000 0.1625 ( 14338 PWs) bands (ev): -15.8514 -15.8514 -13.7756 -13.7756 -13.7579 -13.7579 -11.4288 -11.4288 -11.3310 -11.3310 -11.1642 -11.1642 -10.5632 -10.5632 -10.5136 -10.5136 -10.0614 -10.0614 -4.5897 -4.5897 -3.7423 -3.7423 -3.1463 -3.1463 -3.1259 -3.1259 -0.0710 -0.0710 0.2496 0.2496 0.9601 0.9601 1.2480 1.2480 1.4472 1.4472 1.6059 1.6059 1.6786 1.6786 1.7602 1.7602 2.7392 2.7392 6.5874 6.5874 8.5841 8.5841 9.1400 9.1400 9.3019 9.3019 k = 0.1500 0.5000 0.1500 ( 14334 PWs) bands (ev): -15.8516 -15.8516 -13.7767 -13.7767 -13.7583 -13.7583 -11.4350 -11.4350 -11.3359 -11.3359 -11.1641 -11.1641 -10.5649 -10.5649 -10.5135 -10.5135 -10.0445 -10.0445 -4.5882 -4.5882 -3.6865 -3.6865 -3.1429 -3.1429 -3.1241 -3.1241 -0.1273 -0.1273 0.1807 0.1807 0.9666 0.9666 1.2630 1.2630 1.4638 1.4638 1.5914 1.5914 1.6667 1.6667 1.7420 1.7420 2.7139 2.7139 6.6298 6.6298 8.6714 8.6714 9.2344 9.2344 9.2855 9.2855 k = 0.1375 0.5000 0.1375 ( 14342 PWs) bands (ev): -15.8518 -15.8518 -13.7778 -13.7778 -13.7587 -13.7587 -11.4407 -11.4407 -11.3406 -11.3406 -11.1640 -11.1640 -10.5665 -10.5665 -10.5134 -10.5134 -10.0288 -10.0288 -4.5869 -4.5869 -3.6321 -3.6321 -3.1395 -3.1395 -3.1226 -3.1226 -0.1807 -0.1807 0.1144 0.1144 0.9736 0.9736 1.2785 1.2785 1.4798 1.4798 1.5776 1.5776 1.6557 1.6557 1.7236 1.7236 2.6911 2.6911 6.6694 6.6694 8.7496 8.7496 9.2492 9.2492 9.3465 9.3465 k = 0.1250 0.5000 0.1250 ( 14354 PWs) bands (ev): -15.8519 -15.8519 -13.7788 -13.7788 -13.7591 -13.7591 -11.4459 -11.4459 -11.3450 -11.3450 -11.1639 -11.1639 -10.5680 -10.5680 -10.5133 -10.5133 -10.0141 -10.0141 -4.5857 -4.5857 -3.5795 -3.5795 -3.1364 -3.1364 -3.1213 -3.1213 -0.2313 -0.2313 0.0515 0.0515 0.9809 0.9809 1.2945 1.2945 1.4951 1.4951 1.5646 1.5646 1.6457 1.6457 1.7050 1.7050 2.6705 2.6705 6.7061 6.7061 8.8156 8.8156 9.2376 9.2376 9.4335 9.4335 k = 0.1125 0.5000 0.1125 ( 14334 PWs) bands (ev): -15.8521 -15.8521 -13.7797 -13.7797 -13.7594 -13.7594 -11.4507 -11.4507 -11.3490 -11.3490 -11.1639 -11.1639 -10.5694 -10.5694 -10.5132 -10.5132 -10.0005 -10.0005 -4.5846 -4.5846 -3.5293 -3.5293 -3.1334 -3.1334 -3.1203 -3.1203 -0.2790 -0.2790 -0.0072 -0.0072 0.9885 0.9885 1.3109 1.3109 1.5092 1.5092 1.5525 1.5525 1.6366 1.6366 1.6865 1.6865 2.6521 2.6521 6.7396 6.7396 8.8651 8.8651 9.2346 9.2346 9.4344 9.4344 k = 0.1000 0.5000 0.1000 ( 14344 PWs) bands (ev): -15.8522 -15.8522 -13.7805 -13.7805 -13.7597 -13.7597 -11.4550 -11.4550 -11.3527 -11.3527 -11.1638 -11.1638 -10.5706 -10.5706 -10.5131 -10.5131 -9.9882 -9.9882 -4.5837 -4.5837 -3.4821 -3.4821 -3.1306 -3.1306 -3.1195 -3.1195 -0.3236 -0.3236 -0.0610 -0.0610 0.9961 0.9961 1.3277 1.3277 1.5220 1.5220 1.5412 1.5412 1.6284 1.6284 1.6682 1.6682 2.6357 2.6357 6.7700 6.7700 8.8955 8.8955 9.2445 9.2445 9.4066 9.4066 k = 0.0875 0.5000 0.0875 ( 14348 PWs) bands (ev): -15.8523 -15.8523 -13.7813 -13.7813 -13.7600 -13.7600 -11.4588 -11.4588 -11.3560 -11.3560 -11.1637 -11.1637 -10.5716 -10.5716 -10.5130 -10.5130 -9.9772 -9.9772 -4.5829 -4.5829 -3.4385 -3.4385 -3.1280 -3.1280 -3.1188 -3.1188 -0.3648 -0.3648 -0.1093 -0.1093 1.0034 1.0034 1.3449 1.3449 1.5308 1.5308 1.5333 1.5333 1.6210 1.6210 1.6507 1.6507 2.6213 2.6213 6.7970 6.7970 8.9077 8.9077 9.2664 9.2664 9.3819 9.3819 k = 0.0750 0.5000 0.0750 ( 14354 PWs) bands (ev): -15.8524 -15.8524 -13.7819 -13.7819 -13.7602 -13.7602 -11.4620 -11.4620 -11.3589 -11.3589 -11.1637 -11.1637 -10.5726 -10.5726 -10.5129 -10.5129 -9.9676 -9.9676 -4.5822 -4.5822 -3.3992 -3.3992 -3.1255 -3.1255 -3.1183 -3.1183 -0.4023 -0.4023 -0.1516 -0.1516 1.0102 1.0102 1.3623 1.3623 1.5213 1.5213 1.5425 1.5425 1.6129 1.6129 1.6357 1.6357 2.6089 2.6089 6.8206 6.8206 8.9070 8.9070 9.2953 9.2953 9.3605 9.3605 k = 0.0625 0.5000 0.0625 ( 14344 PWs) bands (ev): -15.8525 -15.8525 -13.7825 -13.7825 -13.7604 -13.7604 -11.4648 -11.4648 -11.3614 -11.3614 -11.1636 -11.1636 -10.5733 -10.5733 -10.5128 -10.5128 -9.9593 -9.9593 -4.5816 -4.5816 -3.3647 -3.3647 -3.1233 -3.1233 -3.1178 -3.1178 -0.4355 -0.4355 -0.1875 -0.1875 1.0164 1.0164 1.3798 1.3798 1.5126 1.5126 1.5496 1.5496 1.6020 1.6020 1.6258 1.6258 2.5984 2.5984 6.8408 6.8408 8.8991 8.8991 9.3256 9.3256 9.3423 9.3423 k = 0.0500 0.5000 0.0500 ( 14348 PWs) bands (ev): -15.8526 -15.8526 -13.7830 -13.7830 -13.7606 -13.7606 -11.4671 -11.4671 -11.3635 -11.3635 -11.1636 -11.1636 -10.5740 -10.5740 -10.5127 -10.5127 -9.9525 -9.9525 -4.5811 -4.5811 -3.3357 -3.3357 -3.1212 -3.1212 -3.1175 -3.1175 -0.4639 -0.4639 -0.2169 -0.2169 1.0218 1.0218 1.3973 1.3973 1.5044 1.5044 1.5546 1.5546 1.5882 1.5882 1.6214 1.6214 2.5898 2.5898 6.8574 6.8574 8.8886 8.8886 9.3274 9.3274 9.3532 9.3532 k = 0.0375 0.5000 0.0375 ( 14374 PWs) bands (ev): -15.8526 -15.8526 -13.7833 -13.7833 -13.7607 -13.7607 -11.4689 -11.4689 -11.3651 -11.3651 -11.1636 -11.1636 -10.5745 -10.5745 -10.5126 -10.5126 -9.9472 -9.9472 -4.5808 -4.5808 -3.3126 -3.3126 -3.1195 -3.1195 -3.1172 -3.1172 -0.4869 -0.4869 -0.2398 -0.2398 1.0262 1.0262 1.4145 1.4145 1.4963 1.4963 1.5576 1.5576 1.5744 1.5744 1.6199 1.6199 2.5831 2.5831 6.8704 6.8704 8.8783 8.8783 9.3158 9.3158 9.3760 9.3760 k = 0.0250 0.5000 0.0250 ( 14378 PWs) bands (ev): -15.8527 -15.8527 -13.7836 -13.7836 -13.7608 -13.7608 -11.4702 -11.4702 -11.3663 -11.3663 -11.1636 -11.1636 -10.5749 -10.5749 -10.5126 -10.5126 -9.9433 -9.9433 -4.5805 -4.5805 -3.2959 -3.2959 -3.1181 -3.1181 -3.1170 -3.1170 -0.5038 -0.5038 -0.2560 -0.2560 1.0294 1.0294 1.4311 1.4311 1.4878 1.4878 1.5585 1.5585 1.5636 1.5636 1.6198 1.6198 2.5783 2.5783 6.8797 6.8797 8.8700 8.8700 9.3075 9.3075 9.3927 9.3927 k = 0.0125 0.5000 0.0125 ( 14394 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7609 -13.7609 -11.4709 -11.4709 -11.3670 -11.3670 -11.1635 -11.1635 -10.5751 -10.5751 -10.5125 -10.5125 -9.9410 -9.9410 -4.5804 -4.5804 -3.2857 -3.2857 -3.1172 -3.1172 -3.1169 -3.1169 -0.5142 -0.5142 -0.2658 -0.2658 1.0314 1.0314 1.4459 1.4459 1.4785 1.4785 1.5537 1.5537 1.5612 1.5612 1.6200 1.6200 2.5754 2.5754 6.8853 6.8853 8.8646 8.8646 9.3025 9.3025 9.4028 9.4028 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -15.8527 -15.8527 -13.7838 -13.7838 -13.7609 -13.7609 -11.4712 -11.4712 -11.3672 -11.3672 -11.1635 -11.1635 -10.5751 -10.5751 -10.5125 -10.5125 -9.9403 -9.9403 -4.5803 -4.5803 -3.2823 -3.2823 -3.1169 -3.1169 -3.1169 -3.1169 -0.5177 -0.5177 -0.2690 -0.2690 1.0320 1.0320 1.4542 1.4542 1.4722 1.4722 1.5511 1.5511 1.5612 1.5612 1.6202 1.6202 2.5745 2.5745 6.8872 6.8872 8.8627 8.8627 9.3009 9.3009 9.4062 9.4062 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -15.8499 -15.8499 -13.7728 -13.7728 -13.7486 -13.7486 -11.4300 -11.4300 -11.2159 -11.2159 -11.1649 -11.1649 -10.5232 -10.5232 -10.5092 -10.5092 -10.2617 -10.2617 -4.5965 -4.5965 -4.0475 -4.0475 -3.1738 -3.1738 -3.1198 -3.1198 -0.2578 -0.2578 0.8031 0.8031 1.3486 1.3486 1.3987 1.3987 1.4009 1.4009 1.4216 1.4216 1.4960 1.4960 2.0075 2.0075 3.4554 3.4554 5.9033 5.9033 7.2798 7.2798 9.2463 9.2463 9.4854 9.4854 k = 0.5000 0.5000 0.0172 ( 14364 PWs) bands (ev): -15.8499 -15.8499 -13.7727 -13.7727 -13.7486 -13.7486 -11.4295 -11.4295 -11.2159 -11.2159 -11.1649 -11.1649 -10.5231 -10.5231 -10.5092 -10.5092 -10.2622 -10.2622 -4.5966 -4.5966 -4.0502 -4.0502 -3.1739 -3.1739 -3.1201 -3.1201 -0.2524 -0.2524 0.8038 0.8038 1.3398 1.3398 1.3852 1.3852 1.4083 1.4083 1.4370 1.4370 1.4970 1.4970 2.0076 2.0076 3.4562 3.4562 5.9016 5.9016 7.2777 7.2777 9.2232 9.2232 9.5031 9.5031 k = 0.5000 0.5000 0.0345 ( 14356 PWs) bands (ev): -15.8499 -15.8499 -13.7725 -13.7725 -13.7486 -13.7486 -11.4281 -11.4281 -11.2159 -11.2159 -11.1649 -11.1649 -10.5231 -10.5231 -10.5091 -10.5091 -10.2640 -10.2640 -4.5970 -4.5970 -4.0583 -4.0583 -3.1744 -3.1744 -3.1211 -3.1211 -0.2364 -0.2364 0.8061 0.8061 1.3225 1.3225 1.3628 1.3628 1.4281 1.4281 1.4577 1.4577 1.5009 1.5009 2.0077 2.0077 3.4583 3.4583 5.8965 5.8965 7.2714 7.2714 9.1670 9.1670 9.5433 9.5433 k = 0.5000 0.5000 0.0517 ( 14384 PWs) bands (ev): -15.8499 -15.8499 -13.7722 -13.7722 -13.7486 -13.7486 -11.4257 -11.4257 -11.2159 -11.2159 -11.1649 -11.1649 -10.5230 -10.5230 -10.5090 -10.5090 -10.2668 -10.2668 -4.5976 -4.5976 -4.0716 -4.0716 -3.1752 -3.1752 -3.1227 -3.1227 -0.2100 -0.2100 0.8098 0.8098 1.3033 1.3033 1.3402 1.3402 1.4514 1.4514 1.4732 1.4732 1.5116 1.5116 2.0079 2.0079 3.4620 3.4620 5.8880 5.8880 7.2610 7.2610 9.0938 9.0938 9.5897 9.5897 k = 0.5000 0.5000 0.0690 ( 14364 PWs) bands (ev): -15.8498 -15.8498 -13.7717 -13.7717 -13.7486 -13.7486 -11.4224 -11.4224 -11.2159 -11.2159 -11.1650 -11.1650 -10.5229 -10.5229 -10.5089 -10.5089 -10.2708 -10.2708 -4.5985 -4.5985 -4.0896 -4.0896 -3.1762 -3.1762 -3.1249 -3.1249 -0.1735 -0.1735 0.8149 0.8149 1.2842 1.2842 1.3181 1.3181 1.4762 1.4762 1.4806 1.4806 1.5313 1.5313 2.0081 2.0081 3.4672 3.4672 5.8762 5.8762 7.2467 7.2467 9.0106 9.0106 9.6351 9.6351 k = 0.5000 0.5000 0.0862 ( 14364 PWs) bands (ev): -15.8498 -15.8498 -13.7711 -13.7711 -13.7486 -13.7486 -11.4181 -11.4181 -11.2159 -11.2159 -11.1650 -11.1650 -10.5228 -10.5228 -10.5088 -10.5088 -10.2759 -10.2759 -4.5997 -4.5997 -4.1121 -4.1121 -3.1776 -3.1776 -3.1278 -3.1278 -0.1277 -0.1277 0.8215 0.8215 1.2656 1.2656 1.2968 1.2968 1.4836 1.4836 1.5020 1.5020 1.5559 1.5559 2.0085 2.0085 3.4740 3.4740 5.8611 5.8611 7.2286 7.2286 8.9205 8.9205 9.6766 9.6766 k = 0.5000 0.5000 0.1034 ( 14352 PWs) bands (ev): -15.8497 -15.8497 -13.7703 -13.7703 -13.7486 -13.7486 -11.4130 -11.4130 -11.2159 -11.2159 -11.1651 -11.1651 -10.5226 -10.5226 -10.5086 -10.5086 -10.2821 -10.2821 -4.6010 -4.6010 -4.1385 -4.1385 -3.1792 -3.1792 -3.1312 -3.1312 -0.0730 -0.0730 0.8293 0.8293 1.2478 1.2478 1.2762 1.2762 1.4851 1.4851 1.5285 1.5285 1.5825 1.5825 2.0089 2.0089 3.4824 3.4824 5.8430 5.8430 7.2072 7.2072 8.8246 8.8246 9.7125 9.7125 k = 0.5000 0.5000 0.1207 ( 14344 PWs) bands (ev): -15.8496 -15.8496 -13.7695 -13.7695 -13.7486 -13.7486 -11.4070 -11.4070 -11.2159 -11.2159 -11.1651 -11.1651 -10.5225 -10.5225 -10.5084 -10.5084 -10.2893 -10.2893 -4.6026 -4.6026 -4.1683 -4.1683 -3.1811 -3.1811 -3.1350 -3.1350 -0.0103 -0.0103 0.8383 0.8383 1.2308 1.2308 1.2565 1.2565 1.4861 1.4861 1.5556 1.5556 1.6100 1.6100 2.0094 2.0094 3.4925 3.4925 5.8220 5.8220 7.1825 7.1825 8.7238 8.7238 9.7421 9.7421 k = 0.5000 0.5000 0.1379 ( 14344 PWs) bands (ev): -15.8495 -15.8495 -13.7685 -13.7685 -13.7486 -13.7486 -11.4001 -11.4001 -11.2159 -11.2159 -11.1652 -11.1652 -10.5223 -10.5223 -10.5081 -10.5081 -10.2974 -10.2974 -4.6043 -4.6043 -4.2008 -4.2008 -3.1832 -3.1832 -3.1394 -3.1394 0.0596 0.0596 0.8483 0.8483 1.2147 1.2147 1.2377 1.2377 1.4867 1.4867 1.5831 1.5831 1.6381 1.6381 2.0099 2.0099 3.5045 3.5045 5.7981 5.7981 7.1551 7.1551 8.6185 8.6185 9.7647 9.7647 k = 0.5000 0.5000 0.1552 ( 14368 PWs) bands (ev): -15.8494 -15.8494 -13.7675 -13.7675 -13.7486 -13.7486 -11.3924 -11.3924 -11.2159 -11.2159 -11.1652 -11.1652 -10.5220 -10.5220 -10.5079 -10.5079 -10.3065 -10.3065 -4.6062 -4.6062 -4.2355 -4.2355 -3.1855 -3.1855 -3.1441 -3.1441 0.1358 0.1358 0.8594 0.8594 1.1995 1.1995 1.2198 1.2198 1.4872 1.4872 1.6108 1.6108 1.6664 1.6664 2.0105 2.0105 3.5185 3.5185 5.7716 5.7716 7.1252 7.1252 8.5092 8.5092 9.7798 9.7798 k = 0.5000 0.5000 0.1724 ( 14388 PWs) bands (ev): -15.8493 -15.8493 -13.7664 -13.7664 -13.7486 -13.7486 -11.3840 -11.3840 -11.2159 -11.2159 -11.1653 -11.1653 -10.5218 -10.5218 -10.5076 -10.5076 -10.3165 -10.3165 -4.6083 -4.6083 -4.2718 -4.2718 -3.1879 -3.1879 -3.1492 -3.1492 0.2174 0.2174 0.8713 0.8713 1.1852 1.1852 1.2028 1.2028 1.4877 1.4877 1.6387 1.6387 1.6947 1.6947 2.0112 2.0112 3.5347 3.5347 5.7426 5.7426 7.0933 7.0933 8.3961 8.3961 9.7872 9.7872 k = 0.5000 0.5000 0.1897 ( 14372 PWs) bands (ev): -15.8492 -15.8492 -13.7652 -13.7652 -13.7486 -13.7486 -11.3749 -11.3749 -11.2160 -11.2160 -11.1654 -11.1654 -10.5216 -10.5216 -10.5073 -10.5073 -10.3273 -10.3273 -4.6105 -4.6105 -4.3092 -4.3092 -3.1905 -3.1905 -3.1545 -3.1545 0.3035 0.3035 0.8838 0.8838 1.1718 1.1718 1.1867 1.1867 1.4881 1.4881 1.6666 1.6666 1.7229 1.7229 2.0119 2.0119 3.5531 3.5531 5.7113 5.7113 7.0598 7.0598 8.2798 8.2798 9.7869 9.7869 k = 0.5000 0.5000 0.2069 ( 14380 PWs) bands (ev): -15.8491 -15.8491 -13.7640 -13.7640 -13.7487 -13.7487 -11.3651 -11.3651 -11.2160 -11.2160 -11.1655 -11.1655 -10.5213 -10.5213 -10.5070 -10.5070 -10.3388 -10.3388 -4.6127 -4.6127 -4.3471 -4.3471 -3.1932 -3.1932 -3.1601 -3.1601 0.3931 0.3931 0.8970 0.8970 1.1593 1.1593 1.1716 1.1716 1.4885 1.4885 1.6943 1.6943 1.7509 1.7509 2.0127 2.0127 3.5741 3.5741 5.6779 5.6779 7.0251 7.0251 8.1606 8.1606 9.7792 9.7792 k = 0.5000 0.5000 0.2241 ( 14388 PWs) bands (ev): -15.8490 -15.8490 -13.7627 -13.7627 -13.7487 -13.7487 -11.3548 -11.3548 -11.2160 -11.2160 -11.1656 -11.1656 -10.5211 -10.5211 -10.5067 -10.5067 -10.3509 -10.3509 -4.6151 -4.6151 -4.3850 -4.3850 -3.1960 -3.1960 -3.1658 -3.1658 0.4852 0.4852 0.9105 0.9105 1.1477 1.1477 1.1574 1.1574 1.4889 1.4889 1.7216 1.7216 1.7785 1.7785 2.0136 2.0136 3.5978 3.5978 5.6424 5.6424 6.9896 6.9896 8.0391 8.0391 9.7652 9.7652 k = 0.5000 0.5000 0.2414 ( 14364 PWs) bands (ev): -15.8489 -15.8489 -13.7614 -13.7614 -13.7487 -13.7487 -11.3440 -11.3440 -11.2160 -11.2160 -11.1656 -11.1656 -10.5208 -10.5208 -10.5064 -10.5064 -10.3635 -10.3635 -4.6174 -4.6174 -4.4225 -4.4225 -3.1989 -3.1989 -3.1716 -3.1716 0.5788 0.5788 0.9242 0.9242 1.1370 1.1370 1.1442 1.1442 1.4892 1.4892 1.7485 1.7485 1.8055 1.8055 2.0145 2.0145 3.6244 3.6244 5.6051 5.6051 6.9537 6.9537 7.9158 7.9158 9.7462 9.7462 k = 0.5000 0.5000 0.2586 ( 14360 PWs) bands (ev): -15.8487 -15.8487 -13.7601 -13.7601 -13.7487 -13.7487 -11.3329 -11.3329 -11.2160 -11.2160 -11.1657 -11.1657 -10.5206 -10.5206 -10.5061 -10.5061 -10.3765 -10.3765 -4.6198 -4.6198 -4.4592 -4.4592 -3.2017 -3.2017 -3.1774 -3.1774 0.6728 0.6728 0.9380 0.9380 1.1272 1.1272 1.1318 1.1318 1.4896 1.4896 1.7748 1.7748 1.8318 1.8318 2.0155 2.0155 3.6543 3.6543 5.5661 5.5661 6.9179 6.9179 7.7915 7.7915 9.7238 9.7238 k = 0.5000 0.5000 0.2759 ( 14376 PWs) bands (ev): -15.8486 -15.8486 -13.7588 -13.7588 -13.7487 -13.7487 -11.3214 -11.3214 -11.2160 -11.2160 -11.1658 -11.1658 -10.5203 -10.5203 -10.5058 -10.5058 -10.3898 -10.3898 -4.6222 -4.6222 -4.4947 -4.4947 -3.2046 -3.2046 -3.1831 -3.1831 0.7663 0.7663 0.9517 0.9517 1.1182 1.1182 1.1204 1.1204 1.4899 1.4899 1.8002 1.8002 1.8572 1.8572 2.0166 2.0166 3.6876 3.6876 5.5253 5.5253 6.8825 6.8825 7.6670 7.6670 9.6993 9.6993 k = 0.5000 0.5000 0.2931 ( 14372 PWs) bands (ev): -15.8485 -15.8485 -13.7575 -13.7575 -13.7487 -13.7487 -11.3098 -11.3098 -11.2161 -11.2161 -11.1659 -11.1659 -10.5202 -10.5202 -10.5055 -10.5055 -10.4031 -10.4031 -4.6246 -4.6246 -4.5287 -4.5287 -3.2074 -3.2074 -3.1886 -3.1886 0.8580 0.8580 0.9651 0.9651 1.1100 1.1100 1.1100 1.1100 1.4903 1.4903 1.8246 1.8246 1.8816 1.8816 2.0178 2.0178 3.7247 3.7247 5.4830 5.4830 6.8480 6.8480 7.5433 7.5433 9.6741 9.6741 k = 0.5000 0.5000 0.3103 ( 14380 PWs) bands (ev): -15.8484 -15.8484 -13.7563 -13.7563 -13.7487 -13.7487 -11.2981 -11.2981 -11.2161 -11.2161 -11.1660 -11.1660 -10.5200 -10.5200 -10.5052 -10.5052 -10.4165 -10.4165 -4.6268 -4.6268 -4.5609 -4.5609 -3.2101 -3.2101 -3.1940 -3.1940 0.9468 0.9468 0.9781 0.9781 1.1004 1.1004 1.1028 1.1028 1.4906 1.4906 1.8478 1.8478 1.9047 1.9047 2.0191 2.0191 3.7655 3.7655 5.4389 5.4389 6.8147 6.8147 7.4214 7.4214 9.6491 9.6491 k = 0.5000 0.5000 0.3276 ( 14372 PWs) bands (ev): -15.8483 -15.8483 -13.7551 -13.7551 -13.7487 -13.7487 -11.2866 -11.2866 -11.2161 -11.2161 -11.1661 -11.1661 -10.5199 -10.5199 -10.5049 -10.5049 -10.4296 -10.4296 -4.6290 -4.6290 -4.5911 -4.5911 -3.2126 -3.2126 -3.1992 -3.1992 0.9905 0.9905 1.0311 1.0311 1.0918 1.0918 1.0972 1.0972 1.4909 1.4909 1.8695 1.8695 1.9266 1.9266 2.0206 2.0206 3.8103 3.8103 5.3932 5.3932 6.7829 6.7829 7.3027 7.3027 9.6248 9.6248 k = 0.5000 0.5000 0.3448 ( 14388 PWs) bands (ev): -15.8482 -15.8482 -13.7540 -13.7540 -13.7487 -13.7487 -11.2754 -11.2754 -11.2161 -11.2161 -11.1661 -11.1661 -10.5198 -10.5198 -10.5046 -10.5046 -10.4423 -10.4423 -4.6310 -4.6310 -4.6190 -4.6190 -3.2151 -3.2151 -3.2040 -3.2040 1.0022 1.0022 1.0841 1.0841 1.0850 1.0850 1.1178 1.1178 1.4911 1.4911 1.8896 1.8896 1.9469 1.9469 2.0222 2.0222 3.8590 3.8590 5.3459 5.3459 6.7532 6.7532 7.1885 7.1885 9.6019 9.6382 k = 0.5000 0.5000 0.3621 ( 14396 PWs) bands (ev): -15.8481 -15.8481 -13.7530 -13.7530 -13.7488 -13.7488 -11.2646 -11.2646 -11.2161 -11.2161 -11.1662 -11.1662 -10.5198 -10.5198 -10.5043 -10.5043 -10.4544 -10.4544 -4.6445 -4.6445 -4.6329 -4.6329 -3.2173 -3.2173 -3.2084 -3.2084 1.0129 1.0129 1.0773 1.0773 1.0828 1.0828 1.1895 1.1895 1.4914 1.4914 1.9078 1.9078 1.9656 1.9656 2.0240 2.0240 3.9114 3.9114 5.2968 5.2968 6.7256 6.7256 7.0803 7.0803 9.5807 9.6082 k = 0.5000 0.5000 0.3793 ( 14388 PWs) bands (ev): -15.8480 -15.8480 -13.7521 -13.7521 -13.7488 -13.7488 -11.2544 -11.2544 -11.2161 -11.2161 -11.1663 -11.1663 -10.5200 -10.5200 -10.5041 -10.5041 -10.4657 -10.4657 -4.6673 -4.6673 -4.6347 -4.6347 -3.2194 -3.2194 -3.2125 -3.2125 1.0225 1.0225 1.0716 1.0716 1.0786 1.0786 1.2571 1.2571 1.4916 1.4916 1.9239 1.9239 1.9824 1.9824 2.0261 2.0261 3.9669 3.9669 5.2462 5.2462 6.7005 6.7005 6.9798 6.9798 9.5615 9.5812 k = 0.5000 0.5000 0.3966 ( 14392 PWs) bands (ev): -15.8479 -15.8479 -13.7512 -13.7512 -13.7488 -13.7488 -11.2451 -11.2451 -11.2161 -11.2161 -11.1663 -11.1663 -10.5203 -10.5203 -10.5039 -10.5039 -10.4758 -10.4758 -4.6873 -4.6873 -4.6362 -4.6362 -3.2212 -3.2212 -3.2161 -3.2161 1.0308 1.0308 1.0669 1.0669 1.0749 1.0749 1.3176 1.3176 1.4919 1.4919 1.9378 1.9378 1.9973 1.9973 2.0285 2.0285 4.0248 4.0248 5.1944 5.1944 6.6783 6.6783 6.8885 6.8885 9.5574 9.5574 k = 0.5000 0.5000 0.4138 ( 14424 PWs) bands (ev): -15.8478 -15.8478 -13.7505 -13.7505 -13.7488 -13.7488 -11.2367 -11.2367 -11.2161 -11.2161 -11.1664 -11.1664 -10.5208 -10.5208 -10.5037 -10.5037 -10.4845 -10.4845 -4.7045 -4.7045 -4.6375 -4.6375 -3.2228 -3.2228 -3.2192 -3.2192 1.0375 1.0375 1.0635 1.0635 1.0716 1.0716 1.3699 1.3699 1.4920 1.4920 1.9493 1.9493 2.0102 2.0102 2.0311 2.0311 4.0835 4.0835 5.1422 5.1422 6.6590 6.6590 6.8080 6.8080 9.5371 9.5371 k = 0.5000 0.5000 0.4310 ( 14408 PWs) bands (ev): -15.8478 -15.8478 -13.7499 -13.7499 -13.7488 -13.7488 -11.2296 -11.2296 -11.2161 -11.2161 -11.1664 -11.1664 -10.5216 -10.5216 -10.5036 -10.5036 -10.4917 -10.4917 -4.7187 -4.7187 -4.6387 -4.6387 -3.2241 -3.2241 -3.2218 -3.2218 1.0421 1.0421 1.0617 1.0617 1.0690 1.0690 1.4135 1.4135 1.4922 1.4922 1.9584 1.9584 2.0209 2.0209 2.0337 2.0337 4.1410 4.1410 5.0912 5.0912 6.6430 6.6430 6.7400 6.7400 9.5202 9.5202 k = 0.5000 0.5000 0.4483 ( 14384 PWs) bands (ev): -15.8477 -15.8477 -13.7494 -13.7494 -13.7488 -13.7488 -11.2238 -11.2238 -11.2162 -11.2162 -11.1664 -11.1664 -10.5226 -10.5226 -10.5035 -10.5035 -10.4971 -10.4971 -4.7297 -4.7297 -4.6395 -4.6395 -3.2251 -3.2251 -3.2238 -3.2238 1.0444 1.0444 1.0617 1.0617 1.0669 1.0669 1.4478 1.4478 1.4923 1.4923 1.9652 1.9652 2.0293 2.0293 2.0362 2.0362 4.1940 4.1940 5.0440 5.0440 6.6304 6.6304 6.6856 6.6856 9.5070 9.5070 k = 0.5000 0.5000 0.4655 ( 14384 PWs) bands (ev): -15.8477 -15.8477 -13.7491 -13.7491 -13.7488 -13.7488 -11.2196 -11.2196 -11.2162 -11.2162 -11.1665 -11.1665 -10.5236 -10.5236 -10.5034 -10.5034 -10.5007 -10.5007 -4.7377 -4.7377 -4.6402 -4.6402 -3.2259 -3.2259 -3.2253 -3.2253 1.0449 1.0449 1.0628 1.0628 1.0655 1.0655 1.4725 1.4725 1.4924 1.4924 1.9698 1.9698 2.0353 2.0353 2.0383 2.0383 4.2381 4.2381 5.0043 5.0043 6.6212 6.6212 6.6460 6.6460 9.4975 9.4975 k = 0.5000 0.5000 0.4828 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7489 -13.7489 -13.7488 -13.7488 -11.2170 -11.2170 -11.2162 -11.2162 -11.1665 -11.1665 -10.5245 -10.5245 -10.5033 -10.5033 -10.5027 -10.5027 -4.7425 -4.7425 -4.6406 -4.6406 -3.2264 -3.2264 -3.2262 -3.2262 1.0449 1.0449 1.0639 1.0639 1.0646 1.0646 1.4875 1.4875 1.4925 1.4925 1.9725 1.9725 2.0390 2.0390 2.0397 2.0397 4.2681 4.2681 4.9772 4.9772 6.6157 6.6157 6.6219 6.6219 9.4918 9.4918 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -15.8477 -15.8477 -13.7488 -13.7488 -13.7488 -13.7488 -11.2162 -11.2162 -11.2162 -11.2162 -11.1665 -11.1665 -10.5248 -10.5248 -10.5033 -10.5033 -10.5033 -10.5033 -4.7441 -4.7441 -4.6407 -4.6407 -3.2265 -3.2265 -3.2265 -3.2265 1.0448 1.0448 1.0643 1.0643 1.0643 1.0643 1.4925 1.4925 1.4925 1.4925 1.9734 1.9734 2.0402 2.0402 2.0402 2.0402 4.2788 4.2788 4.9674 4.9674 6.6139 6.6139 6.6139 6.6139 9.4899 9.4899 Writing output data file CsPbCl3.save init_run : 0.48s CPU 0.76s WALL ( 1 calls) electrons : 270.36s CPU 273.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 270.35s CPU 273.72s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.16s CPU 0.22s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.23s WALL ( 222 calls) cegterg : 249.06s CPU 251.04s WALL ( 467 calls) Called by sum_band: Called by *egterg: h_psi : 161.51s CPU 162.88s WALL ( 7360 calls) s_psi : 9.96s CPU 10.05s WALL ( 7360 calls) g_psi : 0.61s CPU 0.61s WALL ( 6671 calls) cdiaghg : 50.48s CPU 51.09s WALL ( 6893 calls) cegterg:over : 13.79s CPU 13.93s WALL ( 6671 calls) cegterg:upda : 15.37s CPU 15.29s WALL ( 6671 calls) cegterg:last : 5.57s CPU 5.59s WALL ( 912 calls) cdiaghg:chol : 3.15s CPU 2.98s WALL ( 6893 calls) cdiaghg:inve : 1.94s CPU 1.98s WALL ( 6893 calls) cdiaghg:para : 2.86s CPU 3.03s WALL ( 13786 calls) Called by h_psi: h_psi:vloc : 135.31s CPU 136.58s WALL ( 7360 calls) h_psi:vnl : 25.57s CPU 25.67s WALL ( 7360 calls) add_vuspsi : 14.29s CPU 14.33s WALL ( 7360 calls) General routines calbec : 11.24s CPU 11.31s WALL ( 7360 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 128.72s CPU 129.65s WALL ( 602112 calls) davcio : 0.28s CPU 0.43s WALL ( 444 calls) Parallel routines fft_scatter : 45.18s CPU 45.83s WALL ( 602127 calls) PWSCF : 4m55.75s CPU 5m19.56s WALL This run was terminated on: 17: 4:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=