Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:35:47 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsPbBr3.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 1596 1596 235 Max 41 41 12 1600 1600 240 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 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. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 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 0.34 Mb ( 424, 52) NL pseudopotentials 0.45 Mb ( 212, 138) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1600) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 424, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.22 Mb ( 138, 2, 52) The potential is recalculated from file : ./CsPbBr3.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 5.9 secs Computing kpt #: 3 total cpu time spent up to now is 7.8 secs Computing kpt #: 4 total cpu time spent up to now is 9.1 secs Computing kpt #: 5 total cpu time spent up to now is 10.4 secs Computing kpt #: 6 total cpu time spent up to now is 11.8 secs Computing kpt #: 7 total cpu time spent up to now is 13.1 secs Computing kpt #: 8 total cpu time spent up to now is 14.5 secs Computing kpt #: 9 total cpu time spent up to now is 15.7 secs Computing kpt #: 10 total cpu time spent up to now is 17.0 secs Computing kpt #: 11 total cpu time spent up to now is 18.3 secs Computing kpt #: 12 total cpu time spent up to now is 19.7 secs Computing kpt #: 13 total cpu time spent up to now is 21.0 secs Computing kpt #: 14 total cpu time spent up to now is 22.2 secs Computing kpt #: 15 total cpu time spent up to now is 23.3 secs Computing kpt #: 16 total cpu time spent up to now is 24.6 secs Computing kpt #: 17 total cpu time spent up to now is 25.9 secs Computing kpt #: 18 total cpu time spent up to now is 27.0 secs Computing kpt #: 19 total cpu time spent up to now is 28.2 secs Computing kpt #: 20 total cpu time spent up to now is 29.4 secs Computing kpt #: 21 total cpu time spent up to now is 30.7 secs Computing kpt #: 22 total cpu time spent up to now is 31.8 secs Computing kpt #: 23 total cpu time spent up to now is 33.0 secs Computing kpt #: 24 total cpu time spent up to now is 34.3 secs Computing kpt #: 25 total cpu time spent up to now is 35.8 secs Computing kpt #: 26 total cpu time spent up to now is 37.1 secs Computing kpt #: 27 total cpu time spent up to now is 38.7 secs Computing kpt #: 28 total cpu time spent up to now is 40.2 secs Computing kpt #: 29 total cpu time spent up to now is 42.2 secs Computing kpt #: 30 total cpu time spent up to now is 44.4 secs Computing kpt #: 31 total cpu time spent up to now is 46.3 secs Computing kpt #: 32 total cpu time spent up to now is 48.2 secs Computing kpt #: 33 total cpu time spent up to now is 49.8 secs Computing kpt #: 34 total cpu time spent up to now is 51.9 secs Computing kpt #: 35 total cpu time spent up to now is 53.9 secs Computing kpt #: 36 total cpu time spent up to now is 56.0 secs Computing kpt #: 37 total cpu time spent up to now is 58.0 secs Computing kpt #: 38 total cpu time spent up to now is 60.4 secs Computing kpt #: 39 total cpu time spent up to now is 62.2 secs Computing kpt #: 40 total cpu time spent up to now is 64.0 secs Computing kpt #: 41 total cpu time spent up to now is 65.7 secs Computing kpt #: 42 total cpu time spent up to now is 67.4 secs Computing kpt #: 43 total cpu time spent up to now is 69.0 secs Computing kpt #: 44 total cpu time spent up to now is 70.5 secs Computing kpt #: 45 total cpu time spent up to now is 72.2 secs Computing kpt #: 46 total cpu time spent up to now is 73.9 secs Computing kpt #: 47 total cpu time spent up to now is 75.5 secs Computing kpt #: 48 total cpu time spent up to now is 77.0 secs Computing kpt #: 49 total cpu time spent up to now is 78.5 secs Computing kpt #: 50 total cpu time spent up to now is 80.1 secs Computing kpt #: 51 total cpu time spent up to now is 81.8 secs Computing kpt #: 52 total cpu time spent up to now is 83.3 secs Computing kpt #: 53 total cpu time spent up to now is 84.9 secs Computing kpt #: 54 total cpu time spent up to now is 86.4 secs Computing kpt #: 55 total cpu time spent up to now is 88.0 secs Computing kpt #: 56 total cpu time spent up to now is 89.5 secs Computing kpt #: 57 total cpu time spent up to now is 90.9 secs Computing kpt #: 58 total cpu time spent up to now is 92.3 secs Computing kpt #: 59 total cpu time spent up to now is 93.7 secs Computing kpt #: 60 total cpu time spent up to now is 95.3 secs Computing kpt #: 61 total cpu time spent up to now is 96.7 secs Computing kpt #: 62 total cpu time spent up to now is 98.1 secs Computing kpt #: 63 total cpu time spent up to now is 99.7 secs Computing kpt #: 64 total cpu time spent up to now is 101.1 secs Computing kpt #: 65 total cpu time spent up to now is 102.7 secs Computing kpt #: 66 total cpu time spent up to now is 104.5 secs Computing kpt #: 67 total cpu time spent up to now is 106.1 secs Computing kpt #: 68 total cpu time spent up to now is 108.2 secs Computing kpt #: 69 total cpu time spent up to now is 110.0 secs Computing kpt #: 70 total cpu time spent up to now is 111.8 secs Computing kpt #: 71 total cpu time spent up to now is 113.7 secs Computing kpt #: 72 total cpu time spent up to now is 115.5 secs Computing kpt #: 73 total cpu time spent up to now is 117.2 secs Computing kpt #: 74 total cpu time spent up to now is 118.9 secs Computing kpt #: 75 total cpu time spent up to now is 120.7 secs Computing kpt #: 76 total cpu time spent up to now is 122.3 secs Computing kpt #: 77 total cpu time spent up to now is 124.0 secs Computing kpt #: 78 total cpu time spent up to now is 125.8 secs Computing kpt #: 79 total cpu time spent up to now is 127.2 secs Computing kpt #: 80 total cpu time spent up to now is 128.9 secs Computing kpt #: 81 total cpu time spent up to now is 130.5 secs Computing kpt #: 82 total cpu time spent up to now is 131.9 secs Computing kpt #: 83 total cpu time spent up to now is 133.6 secs Computing kpt #: 84 total cpu time spent up to now is 135.1 secs Computing kpt #: 85 total cpu time spent up to now is 136.4 secs Computing kpt #: 86 total cpu time spent up to now is 137.8 secs Computing kpt #: 87 total cpu time spent up to now is 139.2 secs Computing kpt #: 88 total cpu time spent up to now is 140.7 secs Computing kpt #: 89 total cpu time spent up to now is 142.2 secs Computing kpt #: 90 total cpu time spent up to now is 143.8 secs Computing kpt #: 91 total cpu time spent up to now is 145.3 secs Computing kpt #: 92 total cpu time spent up to now is 146.7 secs Computing kpt #: 93 total cpu time spent up to now is 148.1 secs Computing kpt #: 94 total cpu time spent up to now is 149.6 secs Computing kpt #: 95 total cpu time spent up to now is 151.0 secs Computing kpt #: 96 total cpu time spent up to now is 152.5 secs Computing kpt #: 97 total cpu time spent up to now is 153.8 secs Computing kpt #: 98 total cpu time spent up to now is 155.4 secs Computing kpt #: 99 total cpu time spent up to now is 156.8 secs Computing kpt #: 100 total cpu time spent up to now is 158.3 secs Computing kpt #: 101 total cpu time spent up to now is 159.6 secs Computing kpt #: 102 total cpu time spent up to now is 160.9 secs Computing kpt #: 103 total cpu time spent up to now is 162.3 secs Computing kpt #: 104 total cpu time spent up to now is 163.6 secs Computing kpt #: 105 total cpu time spent up to now is 165.0 secs Computing kpt #: 106 total cpu time spent up to now is 166.3 secs Computing kpt #: 107 total cpu time spent up to now is 167.7 secs Computing kpt #: 108 total cpu time spent up to now is 169.0 secs Computing kpt #: 109 total cpu time spent up to now is 170.4 secs Computing kpt #: 110 total cpu time spent up to now is 171.7 secs Computing kpt #: 111 total cpu time spent up to now is 173.0 secs Computing kpt #: 112 total cpu time spent up to now is 174.4 secs Computing kpt #: 113 total cpu time spent up to now is 175.7 secs Computing kpt #: 114 total cpu time spent up to now is 177.1 secs Computing kpt #: 115 total cpu time spent up to now is 178.5 secs Computing kpt #: 116 total cpu time spent up to now is 179.7 secs Computing kpt #: 117 total cpu time spent up to now is 181.3 secs Computing kpt #: 118 total cpu time spent up to now is 182.7 secs Computing kpt #: 119 total cpu time spent up to now is 184.2 secs Computing kpt #: 120 total cpu time spent up to now is 185.6 secs Computing kpt #: 121 total cpu time spent up to now is 187.0 secs Computing kpt #: 122 total cpu time spent up to now is 188.4 secs Computing kpt #: 123 total cpu time spent up to now is 190.0 secs Computing kpt #: 124 total cpu time spent up to now is 191.6 secs Computing kpt #: 125 total cpu time spent up to now is 193.2 secs Computing kpt #: 126 total cpu time spent up to now is 194.6 secs Computing kpt #: 127 total cpu time spent up to now is 196.0 secs Computing kpt #: 128 total cpu time spent up to now is 197.6 secs Computing kpt #: 129 total cpu time spent up to now is 199.3 secs Computing kpt #: 130 total cpu time spent up to now is 200.6 secs Computing kpt #: 131 total cpu time spent up to now is 202.1 secs Computing kpt #: 132 total cpu time spent up to now is 203.4 secs Computing kpt #: 133 total cpu time spent up to now is 204.8 secs Computing kpt #: 134 total cpu time spent up to now is 206.2 secs Computing kpt #: 135 total cpu time spent up to now is 207.5 secs Computing kpt #: 136 total cpu time spent up to now is 208.7 secs Computing kpt #: 137 total cpu time spent up to now is 210.3 secs Computing kpt #: 138 total cpu time spent up to now is 211.7 secs Computing kpt #: 139 total cpu time spent up to now is 213.2 secs Computing kpt #: 140 total cpu time spent up to now is 214.5 secs Computing kpt #: 141 total cpu time spent up to now is 215.7 secs Computing kpt #: 142 total cpu time spent up to now is 217.2 secs Computing kpt #: 143 total cpu time spent up to now is 218.4 secs Computing kpt #: 144 total cpu time spent up to now is 219.7 secs Computing kpt #: 145 total cpu time spent up to now is 221.0 secs Computing kpt #: 146 total cpu time spent up to now is 222.2 secs Computing kpt #: 147 total cpu time spent up to now is 223.6 secs Computing kpt #: 148 total cpu time spent up to now is 224.8 secs Computing kpt #: 149 total cpu time spent up to now is 226.0 secs Computing kpt #: 150 total cpu time spent up to now is 227.0 secs Computing kpt #: 151 total cpu time spent up to now is 228.2 secs Computing kpt #: 152 total cpu time spent up to now is 229.2 secs Computing kpt #: 153 total cpu time spent up to now is 230.2 secs Computing kpt #: 154 total cpu time spent up to now is 231.3 secs Computing kpt #: 155 total cpu time spent up to now is 232.4 secs Computing kpt #: 156 total cpu time spent up to now is 233.8 secs Computing kpt #: 157 total cpu time spent up to now is 235.1 secs Computing kpt #: 158 total cpu time spent up to now is 236.3 secs Computing kpt #: 159 total cpu time spent up to now is 237.6 secs Computing kpt #: 160 total cpu time spent up to now is 238.9 secs Computing kpt #: 161 total cpu time spent up to now is 240.3 secs Computing kpt #: 162 total cpu time spent up to now is 241.5 secs Computing kpt #: 163 total cpu time spent up to now is 242.9 secs Computing kpt #: 164 total cpu time spent up to now is 244.3 secs Computing kpt #: 165 total cpu time spent up to now is 245.6 secs Computing kpt #: 166 total cpu time spent up to now is 247.0 secs Computing kpt #: 167 total cpu time spent up to now is 248.5 secs Computing kpt #: 168 total cpu time spent up to now is 249.8 secs Computing kpt #: 169 total cpu time spent up to now is 251.3 secs Computing kpt #: 170 total cpu time spent up to now is 252.7 secs Computing kpt #: 171 total cpu time spent up to now is 254.5 secs Computing kpt #: 172 total cpu time spent up to now is 255.8 secs Computing kpt #: 173 total cpu time spent up to now is 257.4 secs Computing kpt #: 174 total cpu time spent up to now is 259.0 secs Computing kpt #: 175 total cpu time spent up to now is 260.5 secs Computing kpt #: 176 total cpu time spent up to now is 261.9 secs Computing kpt #: 177 total cpu time spent up to now is 263.5 secs Computing kpt #: 178 total cpu time spent up to now is 265.0 secs Computing kpt #: 179 total cpu time spent up to now is 266.5 secs Computing kpt #: 180 total cpu time spent up to now is 267.9 secs Computing kpt #: 181 total cpu time spent up to now is 269.6 secs Computing kpt #: 182 total cpu time spent up to now is 270.9 secs Computing kpt #: 183 total cpu time spent up to now is 272.4 secs Computing kpt #: 184 total cpu time spent up to now is 273.9 secs Computing kpt #: 185 total cpu time spent up to now is 275.4 secs Computing kpt #: 186 total cpu time spent up to now is 276.9 secs Computing kpt #: 187 total cpu time spent up to now is 278.4 secs Computing kpt #: 188 total cpu time spent up to now is 279.8 secs Computing kpt #: 189 total cpu time spent up to now is 281.3 secs Computing kpt #: 190 total cpu time spent up to now is 282.9 secs Computing kpt #: 191 total cpu time spent up to now is 284.4 secs Computing kpt #: 192 total cpu time spent up to now is 286.3 secs Computing kpt #: 193 total cpu time spent up to now is 287.6 secs Computing kpt #: 194 total cpu time spent up to now is 288.9 secs Computing kpt #: 195 total cpu time spent up to now is 290.2 secs Computing kpt #: 196 total cpu time spent up to now is 291.5 secs Computing kpt #: 197 total cpu time spent up to now is 292.8 secs Computing kpt #: 198 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 296.6 secs Computing kpt #: 199 total cpu time spent up to now is 299.2 secs Computing kpt #: 200 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 302.7 secs Computing kpt #: 201 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 306.1 secs Computing kpt #: 202 total cpu time spent up to now is 307.7 secs Computing kpt #: 203 total cpu time spent up to now is 309.3 secs Computing kpt #: 204 total cpu time spent up to now is 310.8 secs Computing kpt #: 205 total cpu time spent up to now is 312.1 secs Computing kpt #: 206 total cpu time spent up to now is 313.7 secs Computing kpt #: 207 total cpu time spent up to now is 315.0 secs Computing kpt #: 208 total cpu time spent up to now is 316.4 secs Computing kpt #: 209 total cpu time spent up to now is 317.8 secs Computing kpt #: 210 total cpu time spent up to now is 319.3 secs Computing kpt #: 211 total cpu time spent up to now is 320.8 secs Computing kpt #: 212 total cpu time spent up to now is 322.2 secs Computing kpt #: 213 total cpu time spent up to now is 323.7 secs Computing kpt #: 214 total cpu time spent up to now is 324.7 secs Computing kpt #: 215 total cpu time spent up to now is 326.0 secs Computing kpt #: 216 total cpu time spent up to now is 327.3 secs Computing kpt #: 217 total cpu time spent up to now is 328.5 secs Computing kpt #: 218 total cpu time spent up to now is 329.7 secs Computing kpt #: 219 total cpu time spent up to now is 330.9 secs Computing kpt #: 220 total cpu time spent up to now is 332.1 secs Computing kpt #: 221 total cpu time spent up to now is 333.3 secs Computing kpt #: 222 total cpu time spent up to now is 334.5 secs ethr = 2.27E-08, avg # of iterations = 27.9 total cpu time spent up to now is 334.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6493 -12.6493 -10.4199 -10.4199 -10.4199 -10.4199 -10.0783 -10.0783 -10.0052 -10.0052 -8.7568 -8.7568 -8.7568 -8.7568 -3.6216 -3.6216 -2.1993 -2.1993 -2.1993 -2.1993 -1.2103 -1.2103 0.0897 0.0897 0.4456 0.4456 0.4456 0.4456 2.6998 2.6998 2.7658 2.7658 2.7658 2.7658 2.9922 2.9922 3.2443 3.2443 3.2443 3.2443 8.4777 8.4777 9.0451 9.0451 9.0451 9.0451 9.8521 9.8521 k = 0.0000 0.0172-0.0000 ( 14343 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6492 -12.6492 -10.4199 -10.4199 -10.4195 -10.4195 -10.0779 -10.0779 -10.0052 -10.0052 -8.7581 -8.7581 -8.7568 -8.7568 -3.6215 -3.6215 -2.1992 -2.1992 -2.1992 -2.1992 -1.2183 -1.2183 0.0940 0.0940 0.4458 0.4458 0.4528 0.4528 2.6994 2.6994 2.7653 2.7653 2.7654 2.7654 2.9917 2.9917 3.2436 3.2436 3.2438 3.2438 8.4814 8.4814 9.0475 9.0475 9.0480 9.0480 9.8538 9.8538 k = 0.0000 0.0345-0.0000 ( 14327 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6489 -12.6489 -10.4199 -10.4199 -10.4185 -10.4185 -10.0766 -10.0766 -10.0052 -10.0052 -8.7619 -8.7619 -8.7567 -8.7567 -3.6213 -3.6213 -2.1988 -2.1988 -2.1987 -2.1987 -1.2418 -1.2418 0.1057 0.1057 0.4462 0.4462 0.4748 0.4748 2.6983 2.6983 2.7637 2.7637 2.7641 2.7641 2.9901 2.9901 3.2418 3.2418 3.2426 3.2426 8.4927 8.4927 9.0546 9.0546 9.0568 9.0568 9.8586 9.8587 k = 0.0000 0.0517-0.0000 ( 14331 PWs) bands (ev): -14.8526 -14.8526 -12.6493 -12.6493 -12.6485 -12.6485 -10.4199 -10.4199 -10.4167 -10.4167 -10.0744 -10.0744 -10.0052 -10.0052 -8.7684 -8.7684 -8.7567 -8.7567 -3.6209 -3.6209 -2.1980 -2.1980 -2.1980 -2.1980 -1.2787 -1.2787 0.1218 0.1218 0.4468 0.4468 0.5124 0.5124 2.6963 2.6963 2.7612 2.7612 2.7621 2.7621 2.9874 2.9874 3.2388 3.2388 3.2406 3.2406 8.5113 8.5113 9.0663 9.0663 9.0713 9.0713 9.8663 9.8663 k = 0.0000 0.0690-0.0000 ( 14319 PWs) bands (ev): -14.8525 -14.8525 -12.6493 -12.6493 -12.6478 -12.6478 -10.4198 -10.4198 -10.4143 -10.4143 -10.0712 -10.0712 -10.0053 -10.0053 -8.7774 -8.7774 -8.7566 -8.7566 -3.6203 -3.6203 -2.1971 -2.1971 -2.1969 -2.1969 -1.3262 -1.3262 0.1392 0.1392 0.4477 0.4477 0.5659 0.5659 2.6936 2.6936 2.7579 2.7579 2.7592 2.7592 2.9838 2.9838 3.2345 3.2345 3.2380 3.2380 8.5372 8.5372 9.0828 9.0828 9.0914 9.0914 9.8764 9.8764 k = 0.0000 0.0862-0.0000 ( 14314 PWs) bands (ev): -14.8524 -14.8524 -12.6493 -12.6493 -12.6470 -12.6470 -10.4198 -10.4198 -10.4113 -10.4113 -10.0671 -10.0671 -10.0053 -10.0053 -8.7889 -8.7889 -8.7566 -8.7566 -3.6196 -3.6196 -2.1958 -2.1958 -2.1955 -2.1955 -1.3815 -1.3815 0.1555 0.1555 0.4489 0.4489 0.6344 0.6344 2.6901 2.6901 2.7540 2.7540 2.7557 2.7557 2.9793 2.9793 3.2292 3.2292 3.2351 3.2351 8.5702 8.5702 9.1039 9.1039 9.1171 9.1171 9.8885 9.8885 k = 0.0000 0.1034-0.0000 ( 14342 PWs) bands (ev): -14.8523 -14.8523 -12.6493 -12.6493 -12.6459 -12.6459 -10.4198 -10.4198 -10.4078 -10.4078 -10.0619 -10.0619 -10.0054 -10.0054 -8.8028 -8.8028 -8.7565 -8.7565 -3.6188 -3.6188 -2.1943 -2.1943 -2.1939 -2.1939 -1.4422 -1.4422 0.1698 0.1698 0.4503 0.4503 0.7159 0.7159 2.6858 2.6858 2.7497 2.7497 2.7514 2.7514 2.9739 2.9739 3.2227 3.2227 3.2322 3.2322 8.6101 8.6101 9.1296 9.1296 9.1482 9.1482 9.9023 9.9023 k = 0.0000 0.1207-0.0000 ( 14326 PWs) bands (ev): -14.8521 -14.8521 -12.6493 -12.6493 -12.6448 -12.6448 -10.4198 -10.4198 -10.4038 -10.4038 -10.0557 -10.0557 -10.0055 -10.0055 -8.8191 -8.8191 -8.7564 -8.7564 -3.6178 -3.6178 -2.1925 -2.1925 -2.1921 -2.1921 -1.5062 -1.5062 0.1821 0.1821 0.4519 0.4519 0.8077 0.8077 2.6805 2.6805 2.7455 2.7455 2.7466 2.7466 2.9677 2.9677 3.2152 3.2152 3.2296 3.2296 8.6564 8.6564 9.1599 9.1599 9.1845 9.1845 9.9178 9.9178 k = 0.0000 0.1379-0.0000 ( 14346 PWs) bands (ev): -14.8519 -14.8519 -12.6493 -12.6493 -12.6435 -12.6435 -10.4198 -10.4198 -10.3994 -10.3994 -10.0482 -10.0482 -10.0055 -10.0055 -8.8378 -8.8378 -8.7563 -8.7563 -3.6168 -3.6168 -2.1906 -2.1906 -2.1900 -2.1900 -1.5718 -1.5718 0.1929 0.1929 0.4536 0.4536 0.9072 0.9072 2.6743 2.6743 2.7411 2.7411 2.7417 2.7417 2.9609 2.9609 3.2067 3.2067 3.2279 3.2279 8.7090 8.7090 9.1947 9.1947 9.2257 9.2257 9.9350 9.9350 k = 0.0000 0.1552-0.0000 ( 14354 PWs) bands (ev): -14.8517 -14.8517 -12.6494 -12.6494 -12.6421 -12.6421 -10.4198 -10.4198 -10.3947 -10.3947 -10.0396 -10.0396 -10.0056 -10.0056 -8.8586 -8.8586 -8.7562 -8.7562 -3.6156 -3.6156 -2.1884 -2.1884 -2.1877 -2.1877 -1.6377 -1.6377 0.2025 0.2025 0.4556 0.4556 1.0118 1.0118 2.6672 2.6672 2.7353 2.7353 2.7387 2.7387 2.9535 2.9535 3.1974 3.1974 3.2278 3.2278 8.7674 8.7674 9.2339 9.2339 9.2715 9.2715 9.9539 9.9539 k = 0.0000 0.1724-0.0000 ( 14350 PWs) bands (ev): -14.8515 -14.8515 -12.6494 -12.6494 -12.6406 -12.6406 -10.4198 -10.4198 -10.3897 -10.3897 -10.0295 -10.0295 -10.0057 -10.0057 -8.8815 -8.8815 -8.7561 -8.7561 -3.6144 -3.6144 -2.1861 -2.1861 -2.1852 -2.1852 -1.7030 -1.7030 0.2112 0.2112 0.4576 0.4576 1.1192 1.1192 2.6590 2.6590 2.7290 2.7290 2.7369 2.7369 2.9458 2.9458 3.1872 3.1872 3.2299 3.2299 8.8311 8.8311 9.2776 9.2776 9.3216 9.3216 9.9746 9.9746 k = 0.0000 0.1897-0.0000 ( 14342 PWs) bands (ev): -14.8513 -14.8513 -12.6494 -12.6494 -12.6389 -12.6389 -10.4197 -10.4197 -10.3847 -10.3847 -10.0181 -10.0181 -10.0058 -10.0058 -8.9065 -8.9065 -8.7559 -8.7559 -3.6131 -3.6131 -2.1836 -2.1836 -2.1826 -2.1826 -1.7668 -1.7668 0.2194 0.2194 0.4598 0.4598 1.2269 1.2269 2.6499 2.6499 2.7224 2.7224 2.7366 2.7366 2.9377 2.9377 3.1763 3.1763 3.2352 3.2352 8.8996 8.8996 9.3257 9.3257 9.3758 9.3758 9.9970 9.9970 k = 0.0000 0.2069-0.0000 ( 14346 PWs) bands (ev): -14.8510 -14.8510 -12.6494 -12.6494 -12.6373 -12.6373 -10.4197 -10.4197 -10.3796 -10.3796 -10.0059 -10.0059 -10.0052 -10.0052 -8.9333 -8.9333 -8.7558 -8.7558 -3.6117 -3.6117 -2.1810 -2.1810 -2.1800 -2.1800 -1.8286 -1.8286 0.2271 0.2271 0.4621 0.4621 1.3329 1.3329 2.6400 2.6400 2.7156 2.7156 2.7380 2.7380 2.9295 2.9295 3.1647 3.1647 3.2450 3.2450 8.9723 8.9723 9.3781 9.3781 9.4334 9.4334 10.0212 10.0212 k = 0.0000 0.2241-0.0000 ( 14354 PWs) bands (ev): -14.8508 -14.8508 -12.6494 -12.6494 -12.6355 -12.6355 -10.4197 -10.4197 -10.3745 -10.3745 -10.0061 -10.0061 -9.9908 -9.9908 -8.9619 -8.9619 -8.7556 -8.7556 -3.6104 -3.6104 -2.1783 -2.1783 -2.1772 -2.1772 -1.8879 -1.8879 0.2346 0.2346 0.4644 0.4644 1.4351 1.4351 2.6294 2.6294 2.7087 2.7087 2.7411 2.7411 2.9214 2.9214 3.1527 3.1527 3.2605 3.2605 9.0483 9.0483 9.4349 9.4349 9.4942 9.4942 10.0452 10.0452 k = 0.0000 0.2414-0.0000 ( 14338 PWs) bands (ev): -14.8505 -14.8505 -12.6494 -12.6494 -12.6338 -12.6338 -10.4197 -10.4197 -10.3696 -10.3696 -10.0062 -10.0062 -9.9747 -9.9747 -8.9922 -8.9922 -8.7555 -8.7555 -3.6090 -3.6090 -2.1756 -2.1756 -2.1745 -2.1745 -1.9444 -1.9444 0.2417 0.2417 0.4668 0.4668 1.5312 1.5312 2.6184 2.6184 2.7017 2.7017 2.7457 2.7457 2.9133 2.9133 3.1402 3.1402 3.2834 3.2834 9.1269 9.1269 9.4962 9.4962 9.5576 9.5576 9.9279 9.9279 k = 0.0000 0.2586-0.0000 ( 14338 PWs) bands (ev): -14.8503 -14.8503 -12.6494 -12.6494 -12.6320 -12.6320 -10.4196 -10.4196 -10.3649 -10.3649 -10.0063 -10.0063 -9.9569 -9.9569 -9.0239 -9.0239 -8.7554 -8.7554 -3.6076 -3.6076 -2.1729 -2.1729 -2.1719 -2.1719 -1.9977 -1.9977 0.2487 0.2487 0.4691 0.4691 1.6196 1.6196 2.6072 2.6072 2.6947 2.6947 2.7515 2.7515 2.9055 2.9055 3.1274 3.1274 3.3152 3.3152 9.2070 9.2070 9.5615 9.5615 9.6231 9.6231 9.7849 9.7849 k = 0.0000 0.2759-0.0000 ( 14362 PWs) bands (ev): -14.8500 -14.8500 -12.6494 -12.6494 -12.6303 -12.6303 -10.4196 -10.4196 -10.3605 -10.3605 -10.0064 -10.0064 -9.9375 -9.9375 -9.0571 -9.0571 -8.7552 -8.7552 -3.6062 -3.6062 -2.1701 -2.1701 -2.1696 -2.1696 -2.0474 -2.0474 0.2554 0.2554 0.4715 0.4715 1.6985 1.6985 2.5959 2.5959 2.6878 2.6878 2.7578 2.7578 2.8980 2.8980 3.1144 3.1144 3.3574 3.3574 9.2874 9.2874 9.6097 9.6097 9.6504 9.6504 9.6900 9.6900 k = 0.0000 0.2931-0.0000 ( 14358 PWs) bands (ev): -14.8498 -14.8498 -12.6494 -12.6494 -12.6285 -12.6285 -10.4196 -10.4196 -10.3563 -10.3563 -10.0065 -10.0065 -9.9165 -9.9165 -9.0914 -9.0914 -8.7551 -8.7551 -3.6048 -3.6048 -2.1682 -2.1682 -2.1674 -2.1674 -2.0929 -2.0929 0.2618 0.2618 0.4738 0.4738 1.7672 1.7672 2.5847 2.5847 2.6812 2.6812 2.7640 2.7640 2.8910 2.8910 3.1014 3.1014 3.4109 3.4109 9.3660 9.3660 9.4607 9.4607 9.7120 9.7120 9.7576 9.7576 k = 0.0000 0.3103-0.0000 ( 14366 PWs) bands (ev): -14.8496 -14.8496 -12.6494 -12.6494 -12.6269 -12.6269 -10.4196 -10.4196 -10.3525 -10.3525 -10.0066 -10.0066 -9.8937 -9.8937 -9.1268 -9.1268 -8.7549 -8.7549 -3.6035 -3.6035 -2.1704 -2.1704 -2.1648 -2.1648 -2.1312 -2.1312 0.2680 0.2680 0.4760 0.4760 1.8251 1.8251 2.5738 2.5738 2.6747 2.6747 2.7695 2.7695 2.8846 2.8846 3.0885 3.0885 3.4756 3.4756 9.2905 9.2905 9.4468 9.4468 9.7922 9.7922 9.8252 9.8252 k = 0.0000 0.3276-0.0000 ( 14358 PWs) bands (ev): -14.8493 -14.8493 -12.6494 -12.6494 -12.6253 -12.6253 -10.4196 -10.4196 -10.3491 -10.3491 -10.0067 -10.0067 -9.8693 -9.8693 -9.1631 -9.1631 -8.7548 -8.7548 -3.6023 -3.6023 -2.1889 -2.1889 -2.1623 -2.1623 -2.1499 -2.1499 0.2739 0.2739 0.4780 0.4780 1.8728 1.8728 2.5634 2.5634 2.6686 2.6686 2.7740 2.7740 2.8789 2.8789 3.0759 3.0759 3.5507 3.5507 9.1231 9.1231 9.5210 9.5210 9.8775 9.8775 9.8920 9.8920 k = 0.0000 0.3448-0.0000 ( 14358 PWs) bands (ev): -14.8491 -14.8491 -12.6494 -12.6494 -12.6238 -12.6238 -10.4195 -10.4195 -10.3459 -10.3459 -10.0068 -10.0068 -9.8433 -9.8433 -9.2002 -9.2002 -8.7547 -8.7547 -3.6012 -3.6012 -2.2203 -2.2203 -2.1599 -2.1599 -2.1520 -2.1520 0.2794 0.2794 0.4800 0.4800 1.9111 1.9111 2.5535 2.5535 2.6629 2.6629 2.7773 2.7773 2.8738 2.8738 3.0636 3.0636 3.6341 3.6341 8.9577 8.9577 9.5917 9.5917 9.9571 9.9571 9.9669 9.9669 k = 0.0000 0.3621-0.0000 ( 14382 PWs) bands (ev): -14.8489 -14.8489 -12.6495 -12.6495 -12.6224 -12.6224 -10.4195 -10.4195 -10.3432 -10.3432 -10.0069 -10.0069 -9.8158 -9.8158 -9.2379 -9.2379 -8.7546 -8.7546 -3.6001 -3.6001 -2.2513 -2.2513 -2.1577 -2.1577 -2.1510 -2.1510 0.2844 0.2844 0.4818 0.4818 1.9413 1.9413 2.5443 2.5443 2.6576 2.6576 2.7794 2.7794 2.8695 2.8695 3.0519 3.0519 3.7231 3.7231 8.7973 8.7973 9.6577 9.6577 10.0194 10.0194 10.0592 10.0592 k = 0.0000 0.3793-0.0000 ( 14386 PWs) bands (ev): -14.8487 -14.8487 -12.6495 -12.6495 -12.6211 -12.6211 -10.4195 -10.4195 -10.3408 -10.3408 -10.0070 -10.0070 -9.7868 -9.7868 -9.2761 -9.2761 -8.7545 -8.7545 -3.5992 -3.5992 -2.2794 -2.2794 -2.1556 -2.1556 -2.1495 -2.1495 0.2891 0.2891 0.4835 0.4835 1.9645 1.9645 2.5359 2.5359 2.6527 2.6527 2.7805 2.7805 2.8659 2.8659 3.0409 3.0409 3.8146 3.8146 8.6449 8.6449 9.7182 9.7182 10.0780 10.0780 10.1528 10.1528 k = 0.0000 0.3966-0.0000 ( 14370 PWs) bands (ev): -14.8486 -14.8486 -12.6495 -12.6495 -12.6200 -12.6200 -10.4195 -10.4195 -10.3387 -10.3387 -10.0071 -10.0071 -9.7565 -9.7565 -9.3145 -9.3145 -8.7544 -8.7544 -3.5983 -3.5983 -2.3039 -2.3039 -2.1538 -2.1538 -2.1478 -2.1478 0.2932 0.2932 0.4849 0.4849 1.9822 1.9822 2.5284 2.5284 2.6485 2.6485 2.7809 2.7809 2.8630 2.8630 3.0308 3.0308 3.9050 3.9050 8.5032 8.5032 9.7727 9.7727 10.1318 10.1318 10.2455 10.2455 k = 0.0000 0.4138-0.0000 ( 14358 PWs) bands (ev): -14.8484 -14.8484 -12.6495 -12.6495 -12.6190 -12.6190 -10.4195 -10.4195 -10.3370 -10.3370 -10.0071 -10.0071 -9.7250 -9.7250 -9.3529 -9.3529 -8.7543 -8.7543 -3.5976 -3.5976 -2.3247 -2.3247 -2.1522 -2.1522 -2.1463 -2.1463 0.2967 0.2967 0.4862 0.4862 1.9953 1.9953 2.5219 2.5219 2.6448 2.6448 2.7807 2.7807 2.8608 2.8608 3.0218 3.0218 3.9906 3.9906 8.3755 8.3755 9.8205 9.8205 10.1797 10.1797 10.3346 10.3346 k = 0.0000 0.4310-0.0000 ( 14358 PWs) bands (ev): -14.8483 -14.8483 -12.6495 -12.6495 -12.6182 -12.6182 -10.4195 -10.4195 -10.3356 -10.3356 -10.0072 -10.0072 -9.6924 -9.6924 -9.3913 -9.3913 -8.7542 -8.7542 -3.5970 -3.5970 -2.3418 -2.3418 -2.1509 -2.1509 -2.1450 -2.1450 0.2997 0.2997 0.4872 0.4872 2.0049 2.0049 2.5165 2.5165 2.6417 2.6417 2.7803 2.7803 2.8592 2.8592 3.0141 3.0141 4.0676 4.0676 8.2648 8.2648 9.8609 9.8609 10.2206 10.2206 10.4171 10.4171 k = 0.0000 0.4483-0.0000 ( 14374 PWs) bands (ev): -14.8482 -14.8482 -12.6495 -12.6495 -12.6175 -12.6175 -10.4195 -10.4195 -10.3346 -10.3346 -10.0072 -10.0072 -9.6590 -9.6590 -9.4291 -9.4291 -8.7542 -8.7542 -3.5965 -3.5965 -2.3551 -2.3551 -2.1499 -2.1499 -2.1440 -2.1440 0.3021 0.3021 0.4881 0.4881 2.0116 2.0116 2.5122 2.5122 2.6392 2.6392 2.7798 2.7798 2.8581 2.8581 3.0079 3.0079 4.1324 4.1324 8.1743 8.1743 9.8932 9.8932 10.2536 10.2536 10.4389 10.4389 k = 0.0000 0.4655-0.0000 ( 14374 PWs) bands (ev): -14.8482 -14.8482 -12.6495 -12.6495 -12.6171 -12.6171 -10.4195 -10.4195 -10.3338 -10.3338 -10.0072 -10.0072 -9.6255 -9.6255 -9.4659 -9.4659 -8.7541 -8.7541 -3.5962 -3.5962 -2.3647 -2.3647 -2.1491 -2.1491 -2.1432 -2.1432 0.3038 0.3038 0.4887 0.4887 2.0160 2.0160 2.5091 2.5091 2.6375 2.6375 2.7793 2.7793 2.8575 2.8575 3.0032 3.0032 4.1815 4.1815 8.1071 8.1071 9.9168 9.9168 10.2778 10.2778 10.4556 10.4556 k = 0.0000 0.4828-0.0000 ( 14398 PWs) bands (ev): -14.8481 -14.8481 -12.6495 -12.6495 -12.6168 -12.6168 -10.4194 -10.4194 -10.3334 -10.3334 -10.0073 -10.0073 -9.5937 -9.5937 -9.4996 -9.4996 -8.7541 -8.7541 -3.5960 -3.5960 -2.3704 -2.3704 -2.1487 -2.1487 -2.1428 -2.1428 0.3048 0.3048 0.4890 0.4890 2.0185 2.0185 2.5072 2.5072 2.6364 2.6364 2.7790 2.7790 2.8571 2.8571 3.0004 3.0004 4.2122 4.2122 8.0656 8.0656 9.9312 9.9312 10.2926 10.2926 10.4662 10.4662 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -14.8481 -14.8481 -12.6495 -12.6495 -12.6167 -12.6167 -10.4194 -10.4194 -10.3332 -10.3332 -10.0073 -10.0073 -9.5757 -9.5757 -9.5183 -9.5183 -8.7541 -8.7541 -3.5959 -3.5959 -2.3723 -2.3723 -2.1485 -2.1485 -2.1426 -2.1426 0.3051 0.3051 0.4891 0.4891 2.0193 2.0193 2.5066 2.5066 2.6361 2.6361 2.7789 2.7789 2.8570 2.8570 2.9995 2.9995 4.2227 4.2227 8.0516 8.0516 9.9360 9.9360 10.2976 10.2976 10.4698 10.4698 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -14.8481 -14.8481 -12.6495 -12.6495 -12.6167 -12.6167 -10.4194 -10.4194 -10.3332 -10.3332 -10.0073 -10.0073 -9.5757 -9.5757 -9.5183 -9.5183 -8.7541 -8.7541 -3.5959 -3.5959 -2.3723 -2.3723 -2.1485 -2.1485 -2.1426 -2.1426 0.3051 0.3051 0.4891 0.4891 2.0193 2.0193 2.5066 2.5066 2.6361 2.6361 2.7789 2.7789 2.8570 2.8570 2.9995 2.9995 4.2227 4.2227 8.0516 8.0516 9.9360 9.9360 10.2976 10.2976 10.4698 10.4698 k = 0.0172 0.5000-0.0000 ( 14380 PWs) bands (ev): -14.8481 -14.8481 -12.6494 -12.6494 -12.6167 -12.6167 -10.4192 -10.4192 -10.3329 -10.3329 -10.0073 -10.0073 -9.5757 -9.5757 -9.5183 -9.5183 -8.7550 -8.7550 -3.5960 -3.5960 -2.3767 -2.3767 -2.1486 -2.1486 -2.1428 -2.1428 0.3093 0.3093 0.4931 0.4931 2.0183 2.0183 2.5045 2.5045 2.6372 2.6372 2.7783 2.7783 2.8593 2.8593 2.9993 2.9993 4.2235 4.2235 8.0499 8.0499 9.9384 9.9384 10.2989 10.2989 10.4720 10.4720 k = 0.0345 0.5000-0.0000 ( 14384 PWs) bands (ev): -14.8481 -14.8481 -12.6492 -12.6492 -12.6166 -12.6166 -10.4184 -10.4184 -10.3319 -10.3319 -10.0073 -10.0073 -9.5755 -9.5755 -9.5183 -9.5183 -8.7579 -8.7579 -3.5961 -3.5961 -2.3898 -2.3898 -2.1487 -2.1487 -2.1432 -2.1432 0.3208 0.3208 0.5057 0.5057 2.0154 2.0154 2.4989 2.4989 2.6401 2.6401 2.7765 2.7765 2.8662 2.8662 2.9990 2.9990 4.2261 4.2261 8.0446 8.0446 9.9455 9.9455 10.3026 10.3026 10.4786 10.4786 k = 0.0517 0.5000-0.0000 ( 14366 PWs) bands (ev): -14.8480 -14.8480 -12.6488 -12.6488 -12.6164 -12.6164 -10.4171 -10.4171 -10.3301 -10.3301 -10.0073 -10.0073 -9.5753 -9.5753 -9.5184 -9.5184 -8.7627 -8.7627 -3.5964 -3.5964 -2.4109 -2.4109 -2.1490 -2.1490 -2.1439 -2.1439 0.3371 0.3371 0.5288 0.5288 2.0105 2.0105 2.4908 2.4908 2.6437 2.6437 2.7738 2.7738 2.8772 2.8772 2.9987 2.9987 4.2305 4.2305 8.0359 8.0359 9.9574 9.9574 10.3087 10.3087 10.4896 10.4896 k = 0.0690 0.5000-0.0000 ( 14366 PWs) bands (ev): -14.8480 -14.8480 -12.6484 -12.6484 -12.6162 -12.6162 -10.4154 -10.4154 -10.3276 -10.3276 -10.0074 -10.0074 -9.5749 -9.5749 -9.5185 -9.5185 -8.7694 -8.7694 -3.5968 -3.5968 -2.4394 -2.4394 -2.1495 -2.1495 -2.1447 -2.1447 0.3549 0.3549 0.5650 0.5650 2.0037 2.0037 2.4818 2.4818 2.6469 2.6469 2.7704 2.7704 2.8915 2.8915 2.9989 2.9989 4.2366 4.2366 8.0238 8.0238 9.9740 9.9740 10.3173 10.3173 10.5050 10.5050 k = 0.0862 0.5000-0.0000 ( 14358 PWs) bands (ev): -14.8479 -14.8479 -12.6478 -12.6478 -12.6160 -12.6160 -10.4134 -10.4134 -10.3242 -10.3242 -10.0074 -10.0074 -9.5744 -9.5744 -9.5186 -9.5186 -8.7779 -8.7779 -3.5972 -3.5972 -2.4743 -2.4743 -2.1504 -2.1504 -2.1454 -2.1454 0.3716 0.3716 0.6154 0.6154 1.9950 1.9950 2.4728 2.4728 2.6488 2.6488 2.7662 2.7662 2.9080 2.9080 3.0001 3.0001 4.2446 4.2446 8.0082 8.0082 9.9955 9.9955 10.3284 10.3284 10.5245 10.5245 k = 0.1034 0.5000-0.0000 ( 14346 PWs) bands (ev): -14.8478 -14.8478 -12.6470 -12.6470 -12.6156 -12.6156 -10.4112 -10.4112 -10.3200 -10.3200 -10.0075 -10.0075 -9.5738 -9.5738 -9.5187 -9.5187 -8.7882 -8.7882 -3.5978 -3.5978 -2.5143 -2.5143 -2.1518 -2.1518 -2.1460 -2.1460 0.3862 0.3862 0.6798 0.6798 1.9844 1.9844 2.4647 2.4647 2.6493 2.6493 2.7613 2.7613 2.9248 2.9248 3.0040 3.0040 4.2547 4.2547 7.9893 7.9893 10.0218 10.0218 10.3419 10.3419 10.5480 10.5480 k = 0.1207 0.5000-0.0000 ( 14346 PWs) bands (ev): -14.8477 -14.8477 -12.6462 -12.6462 -12.6152 -12.6152 -10.4088 -10.4088 -10.3147 -10.3147 -10.0075 -10.0075 -9.5731 -9.5731 -9.5189 -9.5189 -8.8002 -8.8002 -3.5984 -3.5984 -2.5585 -2.5585 -2.1537 -2.1537 -2.1464 -2.1464 0.3992 0.3992 0.7564 0.7564 1.9721 1.9721 2.4580 2.4580 2.6481 2.6481 2.7556 2.7556 2.9392 2.9392 3.0126 3.0126 4.2668 4.2668 7.9670 7.9670 10.0528 10.0528 10.3578 10.3578 10.5740 10.5740 k = 0.1379 0.5000-0.0000 ( 14346 PWs) bands (ev): -14.8475 -14.8475 -12.6454 -12.6454 -12.6148 -12.6148 -10.4064 -10.4064 -10.3084 -10.3084 -10.0076 -10.0076 -9.5723 -9.5723 -9.5191 -9.5191 -8.8138 -8.8138 -3.5991 -3.5991 -2.6058 -2.6058 -2.1560 -2.1560 -2.1467 -2.1467 0.4110 0.4110 0.8432 0.8432 1.9583 1.9583 2.4530 2.4530 2.6455 2.6455 2.7490 2.7490 2.9490 2.9490 3.0281 3.0281 4.2812 4.2812 7.9416 7.9416 10.0881 10.0881 10.3755 10.3755 10.5795 10.5795 k = 0.1552 0.5000-0.0000 ( 14346 PWs) bands (ev): -14.8474 -14.8474 -12.6445 -12.6445 -12.6142 -12.6142 -10.4040 -10.4040 -10.3011 -10.3011 -10.0077 -10.0077 -9.5713 -9.5713 -9.5192 -9.5192 -8.8291 -8.8291 -3.5999 -3.5999 -2.6551 -2.6551 -2.1586 -2.1586 -2.1469 -2.1469 0.4221 0.4221 0.9380 0.9380 1.9431 1.9431 2.4497 2.4497 2.6416 2.6416 2.7414 2.7414 2.9541 2.9541 3.0498 3.0498 4.2981 4.2981 7.9131 7.9131 10.1272 10.1272 10.3939 10.3939 10.5448 10.5448 k = 0.1724 0.5000-0.0000 ( 14354 PWs) bands (ev): -14.8472 -14.8472 -12.6435 -12.6435 -12.6136 -12.6136 -10.4018 -10.4018 -10.2926 -10.2926 -10.0078 -10.0078 -9.5702 -9.5702 -9.5194 -9.5194 -8.8458 -8.8458 -3.6007 -3.6007 -2.7056 -2.7056 -2.1615 -2.1615 -2.1470 -2.1470 0.4330 0.4330 1.0392 1.0392 1.9269 1.9269 2.4482 2.4482 2.6366 2.6366 2.7328 2.7328 2.9564 2.9564 3.0756 3.0756 4.3177 4.3177 7.8816 7.8816 10.1672 10.1672 10.4000 10.4000 10.4708 10.4708 k = 0.1897 0.5000-0.0000 ( 14360 PWs) bands (ev): -14.8470 -14.8470 -12.6425 -12.6425 -12.6128 -12.6128 -10.3997 -10.3997 -10.2831 -10.2831 -10.0079 -10.0079 -9.5690 -9.5690 -9.5196 -9.5196 -8.8638 -8.8638 -3.6016 -3.6016 -2.7566 -2.7566 -2.1646 -2.1646 -2.1471 -2.1471 0.4439 0.4439 1.1451 1.1451 1.9100 1.9100 2.4485 2.4485 2.6308 2.6308 2.7233 2.7233 2.9574 2.9574 3.1039 3.1039 4.3403 4.3403 7.8473 7.8473 10.1924 10.1924 10.3359 10.3359 10.4610 10.4610 k = 0.2069 0.5000-0.0000 ( 14348 PWs) bands (ev): -14.8469 -14.8469 -12.6416 -12.6416 -12.6120 -12.6120 -10.3979 -10.3979 -10.2726 -10.2726 -10.0080 -10.0080 -9.5676 -9.5676 -9.5199 -9.5199 -8.8831 -8.8831 -3.6025 -3.6025 -2.8072 -2.8072 -2.1678 -2.1678 -2.1472 -2.1472 0.4548 0.4548 1.2539 1.2539 1.8927 1.8927 2.4504 2.4504 2.6242 2.6242 2.7128 2.7128 2.9579 2.9579 3.1333 3.1333 4.3661 4.3661 7.8103 7.8103 10.1292 10.1292 10.3196 10.3196 10.4850 10.4850 k = 0.2241 0.5000-0.0000 ( 14356 PWs) bands (ev): -14.8467 -14.8467 -12.6407 -12.6407 -12.6112 -12.6112 -10.3962 -10.3962 -10.2611 -10.2611 -10.0081 -10.0081 -9.5660 -9.5660 -9.5201 -9.5201 -8.9035 -8.9035 -3.6035 -3.6035 -2.8570 -2.8570 -2.1711 -2.1711 -2.1472 -2.1472 0.4657 0.4657 1.3642 1.3642 1.8755 1.8755 2.4537 2.4537 2.6171 2.6171 2.7015 2.7015 2.9583 2.9583 3.1633 3.1633 4.3955 4.3955 7.7707 7.7707 9.9962 9.9962 10.3644 10.3644 10.5150 10.5150 k = 0.2414 0.5000-0.0000 ( 14364 PWs) bands (ev): -14.8465 -14.8465 -12.6398 -12.6398 -12.6102 -12.6102 -10.3947 -10.3947 -10.2489 -10.2489 -10.0082 -10.0082 -9.5642 -9.5642 -9.5202 -9.5202 -8.9249 -8.9249 -3.6044 -3.6044 -2.9054 -2.9054 -2.1745 -2.1745 -2.1472 -2.1472 0.4767 0.4767 1.4741 1.4741 1.8589 1.8589 2.4584 2.4584 2.6097 2.6097 2.6896 2.6896 2.9590 2.9590 3.1932 3.1932 4.4289 4.4289 7.7286 7.7286 9.8459 9.8459 10.4219 10.4219 10.5485 10.5485 k = 0.2586 0.5000-0.0000 ( 14366 PWs) bands (ev): -14.8463 -14.8463 -12.6390 -12.6390 -12.6092 -12.6092 -10.3934 -10.3934 -10.2359 -10.2359 -10.0083 -10.0083 -9.5622 -9.5622 -9.5204 -9.5204 -8.9470 -8.9470 -3.6054 -3.6054 -2.9520 -2.9520 -2.1779 -2.1779 -2.1473 -2.1473 0.4878 0.4878 1.5812 1.5812 1.8442 1.8442 2.4642 2.4642 2.6020 2.6020 2.6773 2.6773 2.9599 2.9599 3.2228 3.2228 4.4666 4.4666 7.6840 7.6840 9.6887 9.6887 10.4824 10.4824 10.5492 10.5492 k = 0.2759 0.5000-0.0000 ( 14366 PWs) bands (ev): -14.8461 -14.8461 -12.6382 -12.6382 -12.6081 -12.6081 -10.3923 -10.3923 -10.2225 -10.2225 -10.0085 -10.0085 -9.5601 -9.5601 -9.5206 -9.5206 -8.9696 -8.9696 -3.6063 -3.6063 -2.9965 -2.9965 -2.1812 -2.1812 -2.1473 -2.1473 0.4987 0.4987 1.6802 1.6802 1.8355 1.8355 2.4711 2.4711 2.5942 2.5942 2.6649 2.6649 2.9611 2.9611 3.2517 3.2517 4.5090 4.5090 7.6369 7.6369 9.5287 9.5287 10.5355 10.5355 10.5408 10.5408 k = 0.2931 0.5000-0.0000 ( 14354 PWs) bands (ev): -14.8460 -14.8460 -12.6375 -12.6375 -12.6070 -12.6070 -10.3913 -10.3913 -10.2087 -10.2087 -10.0086 -10.0086 -9.5577 -9.5577 -9.5207 -9.5207 -8.9927 -8.9927 -3.6073 -3.6073 -3.0385 -3.0385 -2.1845 -2.1845 -2.1473 -2.1473 0.5096 0.5096 1.7497 1.7497 1.8529 1.8529 2.4788 2.4788 2.5865 2.5865 2.6526 2.6526 2.9627 2.9627 3.2797 3.2797 4.5564 4.5564 7.5871 7.5871 9.3686 9.3686 10.5220 10.5220 10.5905 10.5905 k = 0.3103 0.5000-0.0000 ( 14362 PWs) bands (ev): -14.8458 -14.8458 -12.6369 -12.6369 -12.6059 -12.6059 -10.3905 -10.3905 -10.1947 -10.1947 -10.0087 -10.0087 -9.5552 -9.5552 -9.5207 -9.5207 -9.0158 -9.0158 -3.6081 -3.6081 -3.0778 -3.0778 -2.1877 -2.1877 -2.1472 -2.1472 0.5201 0.5201 1.7633 1.7633 1.9214 1.9214 2.4872 2.4872 2.5790 2.5790 2.6409 2.6409 2.9646 2.9646 3.3064 3.3064 4.6091 4.6091 7.5343 7.5343 9.2111 9.2111 10.5080 10.5080 10.6323 10.6323 k = 0.3276 0.5000-0.0000 ( 14358 PWs) bands (ev): -14.8456 -14.8456 -12.6363 -12.6363 -12.6048 -12.6048 -10.3897 -10.3897 -10.1808 -10.1808 -10.0088 -10.0088 -9.5524 -9.5524 -9.5207 -9.5207 -9.0388 -9.0388 -3.6090 -3.6090 -3.1143 -3.1143 -2.1908 -2.1908 -2.1472 -2.1472 0.5303 0.5303 1.7559 1.7559 2.0050 2.0050 2.4961 2.4961 2.5719 2.5719 2.6303 2.6303 2.9668 2.9668 3.3317 3.3317 4.6671 4.6671 7.4784 7.4784 9.0585 9.0585 10.4940 10.4940 10.6681 10.6681 k = 0.3448 0.5000-0.0000 ( 14364 PWs) bands (ev): -14.8455 -14.8455 -12.6358 -12.6358 -12.6038 -12.6038 -10.3891 -10.3891 -10.1671 -10.1671 -10.0089 -10.0089 -9.5495 -9.5495 -9.5206 -9.5206 -9.0615 -9.0615 -3.6098 -3.6098 -3.1477 -3.1477 -2.1937 -2.1937 -2.1472 -2.1472 0.5400 0.5400 1.7448 1.7448 2.0849 2.0849 2.5047 2.5047 2.5654 2.5654 2.6214 2.6214 2.9693 2.9693 3.3553 3.3553 4.7302 4.7302 7.4190 7.4190 8.9134 8.9134 10.4805 10.4805 10.6997 10.6997 k = 0.3621 0.5000-0.0000 ( 14352 PWs) bands (ev): -14.8453 -14.8453 -12.6354 -12.6354 -12.6027 -12.6027 -10.3886 -10.3886 -10.1539 -10.1539 -10.0089 -10.0089 -9.5466 -9.5466 -9.5203 -9.5203 -9.0833 -9.0833 -3.6105 -3.6105 -3.1779 -3.1779 -2.1963 -2.1963 -2.1471 -2.1471 0.5491 0.5491 1.7333 1.7333 2.1566 2.1566 2.5123 2.5123 2.5600 2.5600 2.6156 2.6156 2.9719 2.9719 3.3770 3.3770 4.7979 4.7979 7.3560 7.3560 8.7782 8.7782 10.4676 10.4676 10.7279 10.7279 k = 0.3793 0.5000-0.0000 ( 14356 PWs) bands (ev): -14.8452 -14.8452 -12.6350 -12.6350 -12.6018 -12.6018 -10.3881 -10.3881 -10.1415 -10.1415 -10.0090 -10.0090 -9.5436 -9.5436 -9.5199 -9.5199 -9.1041 -9.1041 -3.6111 -3.6111 -3.2048 -3.2048 -2.1988 -2.1988 -2.1471 -2.1471 0.5575 0.5575 1.7225 1.7225 2.2183 2.2183 2.5171 2.5171 2.5557 2.5557 2.6143 2.6143 2.9748 2.9748 3.3967 3.3967 4.8691 4.8691 7.2895 7.2895 8.6554 8.6554 10.4557 10.4557 10.7523 10.7523 k = 0.3966 0.5000-0.0000 ( 14352 PWs) bands (ev): -14.8451 -14.8451 -12.6347 -12.6347 -12.6009 -12.6009 -10.3877 -10.3877 -10.1300 -10.1300 -10.0091 -10.0091 -9.5408 -9.5408 -9.5193 -9.5193 -9.1234 -9.1234 -3.6117 -3.6117 -3.2282 -3.2282 -2.2009 -2.2009 -2.1471 -2.1471 0.5650 0.5650 1.7127 1.7127 2.2693 2.2693 2.5184 2.5184 2.5522 2.5522 2.6188 2.6188 2.9777 2.9777 3.4141 3.4141 4.9423 4.9423 7.2205 7.2205 8.5468 8.5468 10.4449 10.4449 10.7702 10.7702 k = 0.4138 0.5000-0.0000 ( 14340 PWs) bands (ev): -14.8450 -14.8450 -12.6345 -12.6345 -12.6001 -12.6001 -10.3874 -10.3874 -10.1198 -10.1198 -10.0092 -10.0092 -9.5382 -9.5382 -9.5184 -9.5184 -9.1409 -9.1409 -3.6121 -3.6121 -3.2482 -3.2482 -2.2028 -2.2028 -2.1470 -2.1470 0.5716 0.5716 1.7042 1.7042 2.3096 2.3096 2.5170 2.5170 2.5486 2.5486 2.6285 2.6285 2.9806 2.9806 3.4292 3.4292 5.0150 5.0150 7.1507 7.1507 8.4542 8.4542 10.4355 10.4355 10.7674 10.7674 k = 0.4310 0.5000-0.0000 ( 14348 PWs) bands (ev): -14.8449 -14.8449 -12.6343 -12.6343 -12.5995 -12.5995 -10.3871 -10.3871 -10.1111 -10.1111 -10.0092 -10.0092 -9.5362 -9.5362 -9.5173 -9.5173 -9.1560 -9.1560 -3.6125 -3.6125 -3.2646 -3.2646 -2.2044 -2.2044 -2.1470 -2.1470 0.5772 0.5772 1.6971 1.6971 2.3402 2.3402 2.5142 2.5142 2.5449 2.5449 2.6411 2.6411 2.9833 2.9833 3.4417 3.4417 5.0841 5.0841 7.0832 7.0832 8.3784 8.3784 10.4276 10.4276 10.7615 10.7615 k = 0.4483 0.5000-0.0000 ( 14338 PWs) bands (ev): -14.8448 -14.8448 -12.6341 -12.6341 -12.5990 -12.5990 -10.3870 -10.3870 -10.1040 -10.1040 -10.0092 -10.0092 -9.5346 -9.5346 -9.5160 -9.5160 -9.1684 -9.1684 -3.6128 -3.6128 -3.2774 -3.2774 -2.2056 -2.2056 -2.1470 -2.1470 0.5816 0.5816 1.6915 1.6915 2.3622 2.3622 2.5111 2.5111 2.5414 2.5414 2.6538 2.6538 2.9857 2.9857 3.4516 3.4516 5.1456 5.1456 7.0222 7.0222 8.3197 8.3197 10.4213 10.4213 10.7565 10.7565 k = 0.4655 0.5000-0.0000 ( 14340 PWs) bands (ev): -14.8448 -14.8448 -12.6340 -12.6340 -12.5986 -12.5986 -10.3868 -10.3868 -10.0989 -10.0989 -10.0093 -10.0093 -9.5335 -9.5335 -9.5149 -9.5149 -9.1776 -9.1776 -3.6130 -3.6130 -3.2866 -3.2866 -2.2065 -2.2065 -2.1470 -2.1470 0.5848 0.5848 1.6874 1.6874 2.3771 2.3771 2.5085 2.5085 2.5386 2.5386 2.6643 2.6643 2.9876 2.9876 3.4587 3.4587 5.1946 5.1946 6.9730 6.9730 8.2782 8.2782 10.4167 10.4167 10.7529 10.7529 k = 0.4828 0.5000-0.0000 ( 14348 PWs) bands (ev): -14.8447 -14.8447 -12.6340 -12.6340 -12.5984 -12.5984 -10.3867 -10.3867 -10.0957 -10.0957 -10.0093 -10.0093 -9.5329 -9.5329 -9.5141 -9.5141 -9.1833 -9.1833 -3.6132 -3.6132 -3.2922 -3.2922 -2.2070 -2.2070 -2.1469 -2.1469 0.5867 0.5867 1.6850 1.6850 2.3856 2.3856 2.5068 2.5068 2.5368 2.5368 2.6712 2.6712 2.9889 2.9889 3.4630 3.4630 5.2264 5.2264 6.9407 6.9407 8.2534 8.2534 10.4140 10.4140 10.7508 10.7508 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -14.8447 -14.8447 -12.6339 -12.6339 -12.5983 -12.5983 -10.3867 -10.3867 -10.0946 -10.0946 -10.0093 -10.0093 -9.5327 -9.5327 -9.5138 -9.5138 -9.1852 -9.1852 -3.6132 -3.6132 -3.2940 -3.2940 -2.2072 -2.2072 -2.1469 -2.1469 0.5873 0.5873 1.6842 1.6842 2.3884 2.3884 2.5062 2.5062 2.5362 2.5362 2.6735 2.6735 2.9893 2.9893 3.4644 3.4644 5.2375 5.2375 6.9295 6.9295 8.2452 8.2452 10.4131 10.4131 10.7500 10.7500 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -14.8447 -14.8447 -12.6339 -12.6339 -12.5983 -12.5983 -10.3867 -10.3867 -10.0946 -10.0946 -10.0093 -10.0093 -9.5327 -9.5327 -9.5138 -9.5138 -9.1852 -9.1852 -3.6132 -3.6132 -3.2940 -3.2940 -2.2072 -2.2072 -2.1469 -2.1469 0.5873 0.5873 1.6842 1.6842 2.3884 2.3884 2.5062 2.5062 2.5362 2.5362 2.6735 2.6735 2.9893 2.9893 3.4644 3.4644 5.2375 5.2375 6.9295 6.9295 8.2452 8.2452 10.4131 10.4131 10.7500 10.7500 k = 0.4875 0.4875-0.0000 ( 14348 PWs) bands (ev): -14.8447 -14.8447 -12.6340 -12.6340 -12.5984 -12.5984 -10.3867 -10.3867 -10.0958 -10.0958 -10.0093 -10.0093 -9.5331 -9.5331 -9.5139 -9.5139 -9.1832 -9.1832 -3.6132 -3.6132 -3.2921 -3.2921 -2.2070 -2.2070 -2.1469 -2.1469 0.5867 0.5867 1.6850 1.6850 2.3855 2.3855 2.5068 2.5068 2.5369 2.5369 2.6710 2.6710 2.9889 2.9889 3.4629 3.4629 5.2258 5.2258 6.9414 6.9414 8.2538 8.2538 10.4140 10.4140 10.7508 10.7508 k = 0.4750 0.4750-0.0000 ( 14336 PWs) bands (ev): -14.8448 -14.8448 -12.6340 -12.6340 -12.5986 -12.5986 -10.3868 -10.3868 -10.0991 -10.0991 -10.0093 -10.0093 -9.5363 -9.5363 -9.5120 -9.5120 -9.1773 -9.1773 -3.6130 -3.6130 -3.2863 -3.2863 -2.2065 -2.2065 -2.1470 -2.1470 0.5846 0.5846 1.6876 1.6876 2.3767 2.3767 2.5087 2.5087 2.5388 2.5388 2.6637 2.6637 2.9876 2.9876 3.4585 3.4585 5.1916 5.1916 6.9763 6.9763 8.2794 8.2794 10.4164 10.4164 10.7531 10.7531 k = 0.4625 0.4625-0.0000 ( 14346 PWs) bands (ev): -14.8448 -14.8448 -12.6341 -12.6341 -12.5990 -12.5990 -10.3870 -10.3870 -10.1044 -10.1044 -10.0092 -10.0092 -9.5447 -9.5447 -9.5056 -9.5056 -9.1681 -9.1681 -3.6128 -3.6128 -3.2766 -3.2766 -2.2056 -2.2056 -2.1470 -2.1470 0.5813 0.5813 1.6918 1.6918 2.3618 2.3618 2.5116 2.5116 2.5417 2.5417 2.6522 2.6522 2.9856 2.9856 3.4514 3.4514 5.1374 5.1374 7.0319 7.0319 8.3214 8.3214 10.4188 10.4188 10.7567 10.7567 k = 0.4500 0.4500-0.0000 ( 14348 PWs) bands (ev): -14.8449 -14.8449 -12.6343 -12.6343 -12.5996 -12.5996 -10.3872 -10.3872 -10.1117 -10.1117 -10.0092 -10.0092 -9.5575 -9.5575 -9.4950 -9.4950 -9.1560 -9.1560 -3.6125 -3.6125 -3.2631 -3.2631 -2.2043 -2.2043 -2.1470 -2.1470 0.5766 0.5766 1.6976 1.6976 2.3407 2.3407 2.5151 2.5151 2.5453 2.5453 2.6375 2.6375 2.9831 2.9831 3.4420 3.4420 5.0665 5.0665 7.1053 7.1053 8.3789 8.3789 10.4192 10.4192 10.7615 10.7615 k = 0.4375 0.4375-0.0000 ( 14346 PWs) bands (ev): -14.8450 -14.8450 -12.6345 -12.6345 -12.6003 -12.6003 -10.3874 -10.3874 -10.1205 -10.1205 -10.0091 -10.0091 -9.5734 -9.5734 -9.4811 -9.4811 -9.1418 -9.1418 -3.6121 -3.6121 -3.2458 -3.2458 -2.2028 -2.2028 -2.1470 -2.1470 0.5708 0.5708 1.7048 1.7048 2.3127 2.3127 2.5187 2.5187 2.5490 2.5490 2.6216 2.6216 2.9803 2.9803 3.4307 3.4307 4.9821 4.9821 7.1935 7.1935 8.4506 8.4506 10.4150 10.4150 10.7666 10.7666 k = 0.4250 0.4250-0.0000 ( 14338 PWs) bands (ev): -14.8451 -14.8451 -12.6347 -12.6347 -12.6011 -12.6011 -10.3877 -10.3877 -10.1307 -10.1307 -10.0091 -10.0091 -9.5914 -9.5914 -9.4644 -9.4644 -9.1260 -9.1260 -3.6116 -3.6116 -3.2247 -3.2247 -2.2010 -2.2010 -2.1471 -2.1471 0.5639 0.5639 1.7134 1.7134 2.2777 2.2777 2.5208 2.5208 2.5517 2.5517 2.6081 2.6081 2.9773 2.9773 3.4180 3.4180 4.8874 4.8874 7.2939 7.2939 8.5352 8.5352 10.4037 10.4037 10.7699 10.7699 k = 0.4125 0.4125-0.0000 ( 14344 PWs) bands (ev): -14.8452 -14.8452 -12.6350 -12.6350 -12.6021 -12.6021 -10.3881 -10.3881 -10.1420 -10.1420 -10.0090 -10.0090 -9.6111 -9.6111 -9.4454 -9.4454 -9.1091 -9.1091 -3.6111 -3.6111 -3.1999 -3.1999 -2.1990 -2.1990 -2.1471 -2.1471 0.5559 0.5559 1.7230 1.7230 2.2352 2.2352 2.5180 2.5180 2.5534 2.5534 2.6013 2.6013 2.9744 2.9744 3.4042 3.4042 4.7850 4.7850 7.4043 7.4043 8.6312 8.6312 10.3841 10.3841 10.7662 10.7662 k = 0.4000 0.4000-0.0000 ( 14350 PWs) bands (ev): -14.8454 -14.8454 -12.6353 -12.6353 -12.6033 -12.6033 -10.3885 -10.3885 -10.1541 -10.1541 -10.0089 -10.0089 -9.6320 -9.6320 -9.4244 -9.4244 -9.0915 -9.0915 -3.6105 -3.6105 -3.1714 -3.1714 -2.1969 -2.1969 -2.1471 -2.1471 0.5470 0.5470 1.7334 1.7334 2.1852 2.1852 2.5073 2.5073 2.5562 2.5562 2.6028 2.6028 2.9716 2.9716 3.3898 3.3898 4.6770 4.6770 7.5229 7.5229 8.7371 8.7371 10.3558 10.3558 10.7496 10.7496 k = 0.3875 0.3875-0.0000 ( 14350 PWs) bands (ev): -14.8455 -14.8455 -12.6357 -12.6357 -12.6045 -12.6045 -10.3890 -10.3890 -10.1668 -10.1668 -10.0088 -10.0088 -9.6536 -9.6536 -9.4016 -9.4016 -9.0736 -9.0736 -3.6099 -3.6099 -3.1392 -3.1392 -2.1947 -2.1947 -2.1472 -2.1472 0.5374 0.5374 1.7443 1.7443 2.1282 2.1282 2.4909 2.4909 2.5614 2.5614 2.6100 2.6100 2.9690 2.9690 3.3749 3.3749 4.5653 4.5653 7.6483 7.6483 8.8515 8.8515 10.3198 10.3198 10.7174 10.7174 k = 0.3750 0.3750-0.0000 ( 14356 PWs) bands (ev): -14.8457 -14.8457 -12.6361 -12.6361 -12.6059 -12.6059 -10.3895 -10.3895 -10.1800 -10.1800 -10.0087 -10.0087 -9.6758 -9.6758 -9.3774 -9.3774 -9.0554 -9.0554 -3.6093 -3.6093 -3.1035 -3.1035 -2.1925 -2.1925 -2.1472 -2.1472 0.5271 0.5271 1.7550 1.7550 2.0651 2.0651 2.4724 2.4724 2.5681 2.5681 2.6201 2.6201 2.9666 2.9666 3.3599 3.3599 4.4512 4.4512 7.7794 7.7794 8.9728 8.9728 10.2773 10.2773 10.6704 10.6704 k = 0.3625 0.3625-0.0000 ( 14334 PWs) bands (ev): -14.8459 -14.8459 -12.6365 -12.6365 -12.6074 -12.6074 -10.3901 -10.3901 -10.1934 -10.1934 -10.0086 -10.0086 -9.6982 -9.6982 -9.3520 -9.3520 -9.0373 -9.0373 -3.6086 -3.6086 -3.0642 -3.0642 -2.1904 -2.1904 -2.1473 -2.1473 0.5162 0.5162 1.7647 1.7647 1.9969 1.9969 2.4540 2.4540 2.5758 2.5758 2.6319 2.6319 2.9645 2.9645 3.3448 3.3448 4.3363 4.3363 7.9150 7.9150 9.0995 9.0995 10.2295 10.2295 10.6121 10.6121 k = 0.3500 0.3500-0.0000 ( 14324 PWs) bands (ev): -14.8462 -14.8462 -12.6370 -12.6370 -12.6090 -12.6090 -10.3908 -10.3908 -10.2069 -10.2069 -10.0085 -10.0085 -9.7207 -9.7207 -9.3256 -9.3256 -9.0193 -9.0193 -3.6080 -3.6080 -3.0215 -3.0215 -2.1884 -2.1884 -2.1473 -2.1473 0.5049 0.5049 1.7718 1.7718 1.9257 1.9257 2.4368 2.4368 2.5841 2.5841 2.6446 2.6446 2.9626 2.9626 3.3298 3.3298 4.2215 4.2215 8.0545 8.0545 9.2299 9.2299 10.1774 10.1774 10.5467 10.5467 k = 0.3375 0.3375-0.0000 ( 14351 PWs) bands (ev): -14.8464 -14.8464 -12.6375 -12.6375 -12.6107 -12.6107 -10.3915 -10.3915 -10.2204 -10.2204 -10.0083 -10.0083 -9.7432 -9.7432 -9.2983 -9.2983 -9.0017 -9.0017 -3.6075 -3.6075 -2.9753 -2.9753 -2.1866 -2.1866 -2.1474 -2.1474 0.4932 0.4932 1.7704 1.7704 1.8577 1.8577 2.4217 2.4217 2.5928 2.5928 2.6578 2.6578 2.9610 2.9610 3.3150 3.3150 4.1082 4.1082 8.1968 8.1968 9.3619 9.3619 10.1219 10.1219 10.4786 10.4786 k = 0.3250 0.3250-0.0000 ( 14343 PWs) bands (ev): -14.8467 -14.8467 -12.6380 -12.6380 -12.6125 -12.6125 -10.3923 -10.3923 -10.2338 -10.2338 -10.0082 -10.0082 -9.7654 -9.7654 -9.2705 -9.2705 -8.9844 -8.9844 -3.6070 -3.6070 -2.9259 -2.9259 -2.1850 -2.1850 -2.1474 -2.1474 0.4813 0.4813 1.7361 1.7361 1.8172 1.8172 2.4092 2.4092 2.6018 2.6018 2.6711 2.6711 2.9596 2.9596 3.3005 3.3005 3.9974 3.9974 8.3413 8.3413 9.4924 9.4924 10.0633 10.0633 10.4120 10.4120 k = 0.3125 0.3125-0.0000 ( 14339 PWs) bands (ev): -14.8469 -14.8469 -12.6385 -12.6385 -12.6144 -12.6144 -10.3931 -10.3931 -10.2470 -10.2470 -10.0080 -10.0080 -9.7874 -9.7874 -9.2421 -9.2421 -8.9676 -8.9676 -3.6066 -3.6066 -2.8732 -2.8732 -2.1838 -2.1838 -2.1476 -2.1476 0.4693 0.4693 1.6655 1.6655 1.8075 1.8075 2.3999 2.3999 2.6111 2.6111 2.6840 2.6840 2.9584 2.9584 3.2864 3.2864 3.8902 3.8902 8.4872 8.4872 9.6164 9.6164 10.0022 10.0022 10.3524 10.3524 k = 0.3000 0.3000-0.0000 ( 14349 PWs) bands (ev): -14.8472 -14.8472 -12.6391 -12.6391 -12.6163 -12.6163 -10.3940 -10.3940 -10.2599 -10.2599 -10.0079 -10.0079 -9.8089 -9.8089 -9.2135 -9.2135 -8.9513 -8.9513 -3.6062 -3.6062 -2.8173 -2.8173 -2.1828 -2.1828 -2.1478 -2.1478 0.4572 0.4572 1.5855 1.5855 1.8013 1.8013 2.3943 2.3943 2.6205 2.6205 2.6962 2.6962 2.9573 2.9573 3.2727 3.2727 3.7880 3.7880 8.6337 8.6337 9.7239 9.7239 9.9394 9.9394 10.3085 10.3085 k = 0.2875 0.2875-0.0000 ( 14367 PWs) bands (ev): -14.8475 -14.8475 -12.6396 -12.6396 -12.6182 -12.6182 -10.3950 -10.3950 -10.2724 -10.2724 -10.0077 -10.0077 -9.8299 -9.8299 -9.1847 -9.1847 -8.9356 -8.9356 -3.6060 -3.6060 -2.7585 -2.7585 -2.1821 -2.1821 -2.1481 -2.1481 0.4450 0.4450 1.5030 1.5030 1.7913 1.7913 2.3929 2.3929 2.6300 2.6300 2.7074 2.7074 2.9565 2.9565 3.2593 3.2593 3.6919 3.6919 8.7799 8.7799 9.7935 9.7935 9.8803 9.8803 10.2795 10.2795 k = 0.2750 0.2750-0.0000 ( 14355 PWs) bands (ev): -14.8478 -14.8478 -12.6402 -12.6402 -12.6202 -12.6202 -10.3960 -10.3960 -10.2846 -10.2846 -10.0076 -10.0076 -9.8503 -9.8503 -9.1558 -9.1558 -8.9204 -8.9204 -3.6060 -3.6060 -2.6967 -2.6967 -2.1817 -2.1817 -2.1486 -2.1486 0.4330 0.4330 1.4202 1.4202 1.7749 1.7749 2.3960 2.3960 2.6394 2.6394 2.7172 2.7172 2.9557 2.9557 3.2465 3.2465 3.6034 3.6034 8.9247 8.9247 9.7789 9.7789 9.8560 9.8560 10.1989 10.1989 k = 0.2625 0.2625-0.0000 ( 14355 PWs) bands (ev): -14.8481 -14.8481 -12.6408 -12.6408 -12.6222 -12.6222 -10.3971 -10.3971 -10.2963 -10.2963 -10.0074 -10.0074 -9.8701 -9.8701 -9.1271 -9.1271 -8.9059 -8.9059 -3.6060 -3.6060 -2.6321 -2.6321 -2.1816 -2.1816 -2.1493 -2.1493 0.4210 0.4210 1.3379 1.3379 1.7509 1.7509 2.4036 2.4036 2.6487 2.6487 2.7254 2.7254 2.9551 2.9551 3.2340 3.2340 3.5237 3.5237 9.0668 9.0668 9.7130 9.7130 9.8386 9.8386 10.1074 10.1074 k = 0.2500 0.2500-0.0000 ( 14359 PWs) bands (ev): -14.8484 -14.8484 -12.6414 -12.6414 -12.6242 -12.6242 -10.3982 -10.3982 -10.3076 -10.3076 -10.0073 -10.0073 -9.8891 -9.8891 -9.0986 -9.0986 -8.8920 -8.8920 -3.6063 -3.6063 -2.5650 -2.5650 -2.1818 -2.1818 -2.1501 -2.1501 0.4092 0.4092 1.2567 1.2567 1.7186 1.7186 2.4155 2.4155 2.6576 2.6576 2.7318 2.7318 2.9546 2.9546 3.2219 3.2219 3.4542 3.4542 9.2036 9.2036 9.6402 9.6402 9.8044 9.8044 10.0174 10.0174 k = 0.2375 0.2375-0.0000 ( 14363 PWs) bands (ev): -14.8487 -14.8487 -12.6420 -12.6420 -12.6262 -12.6262 -10.3994 -10.3994 -10.3184 -10.3184 -10.0071 -10.0071 -9.9074 -9.9074 -9.0705 -9.0705 -8.8788 -8.8788 -3.6066 -3.6066 -2.4954 -2.4954 -2.1821 -2.1821 -2.1511 -2.1511 0.3974 0.3974 1.1774 1.1774 1.6775 1.6775 2.4312 2.4312 2.6659 2.6659 2.7364 2.7364 2.9542 2.9542 3.2102 3.2102 3.3957 3.3957 9.3274 9.3274 9.5705 9.5705 9.7639 9.7639 9.9302 9.9302 k = 0.2250 0.2250-0.0000 ( 14357 PWs) bands (ev): -14.8491 -14.8491 -12.6426 -12.6426 -12.6282 -12.6282 -10.4007 -10.4007 -10.3288 -10.3288 -10.0069 -10.0069 -9.9249 -9.9249 -9.0429 -9.0429 -8.8662 -8.8662 -3.6071 -3.6071 -2.4237 -2.4237 -2.1827 -2.1827 -2.1521 -2.1521 0.3857 0.3857 1.1004 1.1004 1.6277 1.6277 2.4501 2.4501 2.6733 2.6733 2.7394 2.7394 2.9537 2.9537 3.1988 3.1988 3.3488 3.3488 9.3993 9.3993 9.5370 9.5370 9.7288 9.7288 9.8465 9.8465 k = 0.2125 0.2125-0.0000 ( 14347 PWs) bands (ev): -14.8494 -14.8494 -12.6432 -12.6432 -12.6301 -12.6301 -10.4020 -10.4020 -10.3385 -10.3385 -10.0068 -10.0068 -9.9415 -9.9415 -9.0159 -9.0159 -8.8544 -8.8544 -3.6077 -3.6077 -2.3505 -2.3505 -2.1833 -2.1833 -2.1528 -2.1528 0.3740 0.3740 1.0261 1.0261 1.5694 1.5694 2.4716 2.4716 2.6796 2.6796 2.7414 2.7414 2.9534 2.9534 3.1881 3.1881 3.3131 3.3131 9.3610 9.3610 9.5688 9.5688 9.7255 9.7255 9.7719 9.7719 k = 0.2000 0.2000-0.0000 ( 14363 PWs) bands (ev): -14.8497 -14.8497 -12.6438 -12.6438 -12.6320 -12.6320 -10.4034 -10.4034 -10.3478 -10.3478 -10.0066 -10.0066 -9.9572 -9.9572 -8.9896 -8.9896 -8.8432 -8.8432 -3.6085 -3.6085 -2.2774 -2.2774 -2.1839 -2.1839 -2.1518 -2.1518 0.3623 0.3623 0.9549 0.9549 1.5033 1.5033 2.4948 2.4948 2.6845 2.6845 2.7429 2.7429 2.9531 2.9531 3.1789 3.1789 3.2872 3.2872 9.2878 9.2878 9.5586 9.5586 9.6824 9.6824 9.8094 9.8094 k = 0.1875 0.1875-0.0000 ( 14347 PWs) bands (ev): -14.8500 -14.8500 -12.6444 -12.6444 -12.6339 -12.6339 -10.4047 -10.4047 -10.3565 -10.3565 -10.0065 -10.0065 -9.9720 -9.9720 -8.9642 -8.9642 -8.8326 -8.8326 -3.6093 -3.6093 -2.2125 -2.2125 -2.1837 -2.1837 -2.1421 -2.1421 0.3503 0.3503 0.8873 0.8873 1.4303 1.4303 2.5192 2.5192 2.6880 2.6880 2.7447 2.7447 2.9530 2.9530 3.1720 3.1720 3.2692 3.2692 9.2094 9.2094 9.5205 9.5205 9.6102 9.6102 9.9028 9.9028 k = 0.1750 0.1750-0.0000 ( 14353 PWs) bands (ev): -14.8503 -14.8503 -12.6449 -12.6449 -12.6357 -12.6357 -10.4062 -10.4062 -10.3647 -10.3647 -10.0063 -10.0063 -9.9859 -9.9859 -8.9398 -8.9398 -8.8228 -8.8228 -3.6103 -3.6103 -2.1897 -2.1897 -2.1773 -2.1773 -2.0951 -2.0951 0.3380 0.3380 0.8236 0.8236 1.3514 1.3514 2.5441 2.5441 2.6903 2.6903 2.7471 2.7471 2.9531 2.9531 3.1680 3.1680 3.2569 3.2569 9.1308 9.1308 9.4757 9.4757 9.5407 9.5407 9.9882 9.9882 k = 0.1625 0.1625-0.0000 ( 14339 PWs) bands (ev): -14.8506 -14.8506 -12.6455 -12.6455 -12.6374 -12.6374 -10.4076 -10.4076 -10.3723 -10.3723 -10.0062 -10.0062 -9.9988 -9.9988 -8.9165 -8.9165 -8.8137 -8.8137 -3.6113 -3.6113 -2.1891 -2.1891 -2.1747 -2.1747 -2.0212 -2.0212 0.3252 0.3252 0.7643 0.7643 1.2678 1.2678 2.5687 2.5687 2.6920 2.6920 2.7500 2.7500 2.9537 2.9537 3.1671 3.1671 3.2489 3.2489 9.0535 9.0535 9.4294 9.4294 9.4751 9.4751 10.0470 10.0470 k = 0.1500 0.1500-0.0000 ( 14327 PWs) bands (ev): -14.8509 -14.8509 -12.6460 -12.6460 -12.6390 -12.6390 -10.4090 -10.4090 -10.3793 -10.3793 -10.0107 -10.0107 -10.0060 -10.0060 -8.8944 -8.8944 -8.8052 -8.8052 -3.6124 -3.6124 -2.1900 -2.1900 -2.1757 -2.1757 -1.9414 -1.9414 0.3115 0.3115 0.7098 0.7098 1.1810 1.1810 2.5926 2.5926 2.6938 2.6938 2.7531 2.7531 2.9549 2.9549 3.1692 3.1692 3.2437 3.2437 8.9786 8.9786 9.3832 9.3832 9.4136 9.4136 10.0675 10.0675 k = 0.1375 0.1375-0.0000 ( 14329 PWs) bands (ev): -14.8511 -14.8511 -12.6465 -12.6465 -12.6406 -12.6406 -10.4104 -10.4104 -10.3858 -10.3858 -10.0216 -10.0216 -10.0059 -10.0059 -8.8736 -8.8736 -8.7974 -8.7974 -3.6135 -3.6135 -2.1911 -2.1911 -2.1780 -2.1780 -1.8599 -1.8599 0.2967 0.2967 0.6604 0.6604 1.0922 1.0922 2.6150 2.6150 2.6962 2.6962 2.7562 2.7562 2.9568 2.9568 3.1737 3.1737 3.2406 3.2406 8.9068 8.9068 9.3378 9.3378 9.3565 9.3565 10.0575 10.0575 k = 0.1250 0.1250-0.0000 ( 14347 PWs) bands (ev): -14.8514 -14.8514 -12.6470 -12.6470 -12.6420 -12.6420 -10.4118 -10.4118 -10.3917 -10.3917 -10.0316 -10.0316 -10.0058 -10.0058 -8.8543 -8.8543 -8.7904 -8.7904 -3.6146 -3.6146 -2.1922 -2.1922 -2.1807 -2.1807 -1.7779 -1.7779 0.2804 0.2804 0.6164 0.6164 1.0028 1.0028 2.6353 2.6353 2.6999 2.6999 2.7589 2.7589 2.9594 2.9594 3.1801 3.1801 3.2390 3.2390 8.8387 8.8387 9.2937 9.2937 9.3041 9.3041 10.0330 10.0330 k = 0.1125 0.1125-0.0000 ( 14333 PWs) bands (ev): -14.8516 -14.8516 -12.6474 -12.6474 -12.6434 -12.6434 -10.4132 -10.4132 -10.3971 -10.3971 -10.0406 -10.0406 -10.0057 -10.0057 -8.8365 -8.8365 -8.7840 -8.7840 -3.6157 -3.6157 -2.1934 -2.1934 -2.1835 -2.1835 -1.6964 -1.6964 0.2625 0.2625 0.5781 0.5781 0.9145 0.9145 2.6526 2.6526 2.7053 2.7053 2.7611 2.7611 2.9627 2.9627 3.1878 3.1878 3.2384 3.2384 8.7749 8.7749 9.2510 9.2510 9.2568 9.2568 10.0041 10.0041 k = 0.1000 0.1000-0.0000 ( 14329 PWs) bands (ev): -14.8519 -14.8519 -12.6478 -12.6478 -12.6446 -12.6446 -10.4144 -10.4144 -10.4019 -10.4019 -10.0486 -10.0486 -10.0056 -10.0056 -8.8202 -8.8202 -8.7782 -8.7782 -3.6168 -3.6168 -2.1945 -2.1945 -2.1863 -2.1863 -1.6163 -1.6163 0.2427 0.2427 0.5456 0.5456 0.8287 0.8287 2.6664 2.6664 2.7128 2.7128 2.7628 2.7628 2.9666 2.9666 3.1964 3.1964 3.2386 3.2386 8.7161 8.7161 9.2099 9.2099 9.2151 9.2151 9.9750 9.9750 k = 0.0875 0.0875-0.0000 ( 14337 PWs) bands (ev): -14.8521 -14.8521 -12.6481 -12.6481 -12.6457 -12.6457 -10.4156 -10.4156 -10.4061 -10.4061 -10.0556 -10.0556 -10.0055 -10.0055 -8.8057 -8.8057 -8.7732 -8.7732 -3.6178 -3.6178 -2.1955 -2.1955 -2.1891 -2.1891 -1.5385 -1.5385 0.2211 0.2211 0.5187 0.5187 0.7474 0.7474 2.6766 2.6766 2.7221 2.7221 2.7640 2.7640 2.9709 2.9709 3.2054 3.2054 3.2392 3.2392 8.6627 8.6627 9.1721 9.1721 9.1779 9.1779 9.9477 9.9477 k = 0.0750 0.0750-0.0000 ( 14329 PWs) bands (ev): -14.8522 -14.8522 -12.6484 -12.6484 -12.6466 -12.6466 -10.4167 -10.4167 -10.4097 -10.4097 -10.0617 -10.0617 -10.0054 -10.0054 -8.7929 -8.7929 -8.7688 -8.7688 -3.6187 -3.6187 -2.1965 -2.1965 -2.1916 -2.1916 -1.4646 -1.4646 0.1979 0.1979 0.4969 0.4969 0.6722 0.6722 2.6839 2.6839 2.7321 2.7321 2.7649 2.7649 2.9754 2.9754 3.2142 3.2142 3.2401 3.2401 8.6152 8.6152 9.1388 9.1388 9.1446 9.1446 9.9232 9.9232 k = 0.0625 0.0625-0.0000 ( 14311 PWs) bands (ev): -14.8524 -14.8524 -12.6487 -12.6487 -12.6474 -12.6474 -10.4176 -10.4176 -10.4128 -10.4128 -10.0668 -10.0668 -10.0053 -10.0053 -8.7820 -8.7820 -8.7651 -8.7651 -3.6196 -3.6196 -2.1973 -2.1973 -2.1938 -2.1938 -1.3960 -1.3960 0.1736 0.1736 0.4798 0.4798 0.6054 0.6054 2.6892 2.6892 2.7417 2.7417 2.7654 2.7654 2.9799 2.9799 3.2225 3.2225 3.2412 3.2412 8.5741 8.5741 9.1103 9.1103 9.1154 9.1154 9.9019 9.9019 k = 0.0500 0.0500-0.0000 ( 14323 PWs) bands (ev): -14.8525 -14.8525 -12.6489 -12.6489 -12.6481 -12.6481 -10.4184 -10.4184 -10.4154 -10.4154 -10.0710 -10.0710 -10.0053 -10.0053 -8.7730 -8.7730 -8.7621 -8.7621 -3.6203 -3.6203 -2.1980 -2.1980 -2.1958 -2.1958 -1.3347 -1.3347 0.1492 0.1492 0.4667 0.4667 0.5487 0.5487 2.6932 2.6932 2.7501 2.7501 2.7656 2.7656 2.9839 2.9839 3.2298 3.2298 3.2421 3.2421 8.5399 8.5399 9.0870 9.0870 9.0907 9.0907 9.8842 9.8842 k = 0.0375 0.0375-0.0000 ( 14327 PWs) bands (ev): -14.8526 -14.8526 -12.6491 -12.6491 -12.6486 -12.6486 -10.4190 -10.4190 -10.4173 -10.4173 -10.0742 -10.0742 -10.0052 -10.0052 -8.7659 -8.7659 -8.7598 -8.7598 -3.6208 -3.6208 -2.1986 -2.1986 -2.1973 -2.1973 -1.2831 -1.2831 0.1263 0.1263 0.4572 0.4572 0.5038 0.5038 2.6961 2.6961 2.7569 2.7569 2.7657 2.7657 2.9874 2.9874 3.2359 3.2359 3.2430 3.2430 8.5129 8.5129 9.0687 9.0687 9.0711 9.0711 9.8702 9.8702 k = 0.0250 0.0250-0.0000 ( 14337 PWs) bands (ev): -14.8527 -14.8527 -12.6492 -12.6492 -12.6490 -12.6490 -10.4195 -10.4195 -10.4187 -10.4187 -10.0765 -10.0765 -10.0052 -10.0052 -8.7608 -8.7608 -8.7581 -8.7581 -3.6212 -3.6212 -2.1990 -2.1990 -2.1984 -2.1984 -1.2436 -1.2436 0.1072 0.1072 0.4507 0.4507 0.4715 0.4715 2.6982 2.6982 2.7618 2.7618 2.7658 2.7658 2.9900 2.9900 3.2405 3.2405 3.2437 3.2437 8.4934 8.4934 9.0556 9.0556 9.0567 9.0567 9.8602 9.8603 k = 0.0125 0.0125-0.0000 ( 14335 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6492 -12.6492 -10.4198 -10.4198 -10.4196 -10.4196 -10.0779 -10.0779 -10.0052 -10.0052 -8.7578 -8.7578 -8.7571 -8.7571 -3.6215 -3.6215 -2.1993 -2.1993 -2.1991 -2.1991 -1.2188 -1.2188 0.0943 0.0943 0.4469 0.4469 0.4521 0.4521 2.6994 2.6994 2.7648 2.7648 2.7658 2.7658 2.9917 2.9917 3.2433 3.2433 3.2441 3.2441 8.4816 8.4816 9.0477 9.0477 9.0480 9.0480 9.8541 9.8543 k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6493 -12.6493 -10.4199 -10.4199 -10.4199 -10.4199 -10.0783 -10.0783 -10.0052 -10.0052 -8.7568 -8.7568 -8.7568 -8.7568 -3.6216 -3.6216 -2.1993 -2.1993 -2.1993 -2.1993 -1.2103 -1.2103 0.0897 0.0897 0.4456 0.4456 0.4456 0.4456 2.6998 2.6998 2.7658 2.7658 2.7658 2.7658 2.9922 2.9922 3.2443 3.2443 3.2443 3.2443 8.4777 8.4777 9.0451 9.0451 9.0451 9.0451 9.8521 9.8521 k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6493 -12.6493 -10.4199 -10.4199 -10.4199 -10.4199 -10.0783 -10.0783 -10.0052 -10.0052 -8.7568 -8.7568 -8.7568 -8.7568 -3.6216 -3.6216 -2.1993 -2.1993 -2.1993 -2.1993 -1.2103 -1.2103 0.0897 0.0897 0.4456 0.4456 0.4456 0.4456 2.6998 2.6998 2.7658 2.7658 2.7658 2.7658 2.9922 2.9922 3.2443 3.2443 3.2443 3.2443 8.4777 8.4777 9.0451 9.0451 9.0451 9.0451 9.8521 9.8521 k = 0.0102 0.0102 0.0102 ( 14342 PWs) bands (ev): -14.8527 -14.8527 -12.6493 -12.6493 -12.6493 -12.6493 -10.4197 -10.4197 -10.4197 -10.4197 -10.0779 -10.0779 -10.0052 -10.0052 -8.7574 -8.7574 -8.7574 -8.7574 -3.6215 -3.6215 -2.1993 -2.1993 -2.1991 -2.1991 -1.2188 -1.2188 0.0943 0.0943 0.4474 0.4474 0.4516 0.4516 2.6994 2.6994 2.7647 2.7647 2.7659 2.7659 2.9917 2.9917 3.2432 3.2432 3.2442 3.2442 8.4816 8.4816 9.0478 9.0478 9.0479 9.0479 9.8543 9.8543 k = 0.0204 0.0204 0.0204 ( 14327 PWs) bands (ev): -14.8527 -14.8527 -12.6491 -12.6491 -12.6491 -12.6491 -10.4191 -10.4191 -10.4191 -10.4191 -10.0765 -10.0765 -10.0052 -10.0052 -8.7595 -8.7595 -8.7594 -8.7594 -3.6212 -3.6212 -2.1991 -2.1991 -2.1984 -2.1984 -1.2437 -1.2437 0.1074 0.1074 0.4525 0.4525 0.4694 0.4694 2.6982 2.6982 2.7615 2.7615 2.7661 2.7661 2.9900 2.9900 3.2403 3.2403 3.2439 3.2439 8.4934 8.4934 9.0560 9.0560 9.0563 9.0563 9.8608 9.8608 k = 0.0306 0.0306 0.0306 ( 14318 PWs) bands (ev): -14.8526 -14.8526 -12.6489 -12.6489 -12.6489 -12.6489 -10.4182 -10.4182 -10.4182 -10.4182 -10.0742 -10.0742 -10.0052 -10.0052 -8.7629 -8.7629 -8.7628 -8.7628 -3.6208 -3.6208 -2.1987 -2.1987 -2.1972 -2.1972 -1.2834 -1.2834 0.1275 0.1275 0.4611 0.4611 0.4991 0.4991 2.6961 2.6961 2.7562 2.7562 2.7664 2.7664 2.9874 2.9874 3.2354 3.2354 3.2435 3.2435 8.5129 8.5129 9.0694 9.0694 9.0702 9.0702 9.8716 9.8716 k = 0.0408 0.0408 0.0408 ( 14330 PWs) bands (ev): -14.8525 -14.8525 -12.6485 -12.6485 -12.6485 -12.6485 -10.4169 -10.4169 -10.4168 -10.4168 -10.0710 -10.0710 -10.0053 -10.0053 -8.7677 -8.7677 -8.7674 -8.7674 -3.6203 -3.6203 -2.1982 -2.1982 -2.1956 -2.1956 -1.3358 -1.3358 0.1526 0.1526 0.4731 0.4731 0.5402 0.5402 2.6932 2.6932 2.7488 2.7488 2.7666 2.7666 2.9841 2.9841 3.2290 3.2290 3.2431 3.2431 8.5398 8.5398 9.0879 9.0879 9.0894 9.0894 9.8865 9.8865 k = 0.0510 0.0510 0.0510 ( 14321 PWs) bands (ev): -14.8524 -14.8524 -12.6481 -12.6481 -12.6481 -12.6481 -10.4152 -10.4152 -10.4151 -10.4151 -10.0669 -10.0669 -10.0053 -10.0053 -8.7738 -8.7738 -8.7733 -8.7733 -3.6196 -3.6196 -2.1977 -2.1977 -2.1936 -2.1936 -1.3983 -1.3983 0.1813 0.1813 0.4885 0.4885 0.5918 0.5918 2.6895 2.6895 2.7394 2.7394 2.7667 2.7667 2.9804 2.9804 3.2213 3.2213 3.2426 3.2426 8.5738 8.5738 9.1113 9.1113 9.1137 9.1137 9.9054 9.9054 k = 0.0612 0.0612 0.0612 ( 14327 PWs) bands (ev): -14.8522 -14.8522 -12.6475 -12.6475 -12.6475 -12.6475 -10.4132 -10.4132 -10.4130 -10.4130 -10.0619 -10.0619 -10.0054 -10.0054 -8.7812 -8.7812 -8.7805 -8.7805 -3.6188 -3.6188 -2.1970 -2.1970 -2.1912 -2.1912 -1.4690 -1.4690 0.2125 0.2125 0.5072 0.5072 0.6526 0.6526 2.6849 2.6849 2.7281 2.7281 2.7663 2.7663 2.9766 2.9766 3.2126 3.2126 3.2421 3.2421 8.6145 8.6145 9.1391 9.1391 9.1426 9.1426 9.9279 9.9279 k = 0.0714 0.0714 0.0714 ( 14318 PWs) bands (ev): -14.8520 -14.8520 -12.6469 -12.6469 -12.6469 -12.6469 -10.4108 -10.4108 -10.4105 -10.4105 -10.0560 -10.0560 -10.0055 -10.0055 -8.7899 -8.7899 -8.7890 -8.7890 -3.6179 -3.6179 -2.1963 -2.1963 -2.1885 -2.1885 -1.5459 -1.5459 0.2458 0.2458 0.5293 0.5293 0.7209 0.7209 2.6795 2.6795 2.7150 2.7150 2.7653 2.7653 2.9732 2.9732 3.2035 3.2035 3.2417 3.2417 8.6613 8.6613 9.1711 9.1711 9.1758 9.1758 9.9534 9.9534 k = 0.0816 0.0816 0.0816 ( 14330 PWs) bands (ev): -14.8519 -14.8519 -12.6461 -12.6461 -12.6461 -12.6461 -10.4080 -10.4080 -10.4077 -10.4077 -10.0492 -10.0492 -10.0056 -10.0056 -8.7999 -8.7999 -8.7987 -8.7987 -3.6169 -3.6169 -2.1956 -2.1956 -2.1857 -2.1857 -1.6274 -1.6274 0.2812 0.2812 0.5548 0.5548 0.7950 0.7950 2.6733 2.6733 2.7002 2.7002 2.7633 2.7633 2.9707 2.9707 3.1945 3.1945 3.2414 3.2414 8.7137 8.7137 9.2068 9.2068 9.2130 9.2130 9.9810 9.9810 k = 0.0918 0.0918 0.0918 ( 14336 PWs) bands (ev): -14.8516 -14.8516 -12.6453 -12.6453 -12.6453 -12.6453 -10.4049 -10.4049 -10.4044 -10.4044 -10.0416 -10.0416 -10.0057 -10.0057 -8.8110 -8.8110 -8.8095 -8.8095 -3.6159 -3.6159 -2.1949 -2.1949 -2.1828 -2.1828 -1.7122 -1.7122 0.3188 0.3188 0.5835 0.5835 0.8733 0.8733 2.6665 2.6665 2.6839 2.6839 2.7602 2.7602 2.9695 2.9695 3.1859 3.1859 3.2414 3.2414 8.7709 8.7709 9.2456 9.2456 9.2536 9.2536 10.0090 10.0090 k = 0.1020 0.1020 0.1020 ( 14348 PWs) bands (ev): -14.8514 -14.8514 -12.6444 -12.6444 -12.6444 -12.6444 -10.4013 -10.4013 -10.4008 -10.4008 -10.0331 -10.0331 -10.0058 -10.0058 -8.8234 -8.8234 -8.8215 -8.8215 -3.6148 -3.6148 -2.1942 -2.1942 -2.1800 -2.1800 -1.7994 -1.7994 0.3589 0.3589 0.6155 0.6155 0.9541 0.9541 2.6592 2.6592 2.6662 2.6662 2.7559 2.7559 2.9701 2.9701 3.1784 3.1784 3.2417 3.2417 8.8322 8.8322 9.2873 9.2873 9.2970 9.2970 10.0346 10.0346 k = 0.1122 0.1122 0.1122 ( 14336 PWs) bands (ev): -14.8511 -14.8511 -12.6434 -12.6434 -12.6434 -12.6434 -10.3974 -10.3974 -10.3968 -10.3968 -10.0237 -10.0237 -10.0059 -10.0059 -8.8368 -8.8368 -8.8346 -8.8346 -3.6138 -3.6138 -2.1936 -2.1936 -2.1776 -2.1776 -1.8879 -1.8879 0.4016 0.4016 0.6506 0.6506 1.0360 1.0360 2.6473 2.6473 2.6515 2.6515 2.7505 2.7505 2.9728 2.9728 3.1725 3.1725 3.2423 3.2423 8.8967 8.8967 9.3312 9.3312 9.3429 9.3429 10.0527 10.0527 k = 0.1224 0.1224 0.1224 ( 14360 PWs) bands (ev): -14.8508 -14.8508 -12.6423 -12.6423 -12.6423 -12.6423 -10.3931 -10.3931 -10.3924 -10.3924 -10.0136 -10.0136 -10.0061 -10.0061 -8.8513 -8.8513 -8.8487 -8.8487 -3.6129 -3.6129 -2.1931 -2.1931 -2.1763 -2.1763 -1.9764 -1.9764 0.4470 0.4470 0.6889 0.6889 1.1178 1.1178 2.6275 2.6275 2.6433 2.6433 2.7444 2.7444 2.9778 2.9778 3.1686 3.1686 3.2433 3.2433 8.9636 8.9636 9.3770 9.3770 9.3904 9.3904 10.0552 10.0552 k = 0.1327 0.1327 0.1327 ( 14348 PWs) bands (ev): -14.8506 -14.8506 -12.6412 -12.6412 -12.6412 -12.6412 -10.3885 -10.3885 -10.3877 -10.3877 -10.0062 -10.0062 -10.0026 -10.0026 -8.8669 -8.8669 -8.8638 -8.8638 -3.6120 -3.6120 -2.1928 -2.1928 -2.1788 -2.1788 -2.0619 -2.0619 0.4953 0.4953 0.7303 0.7303 1.1983 1.1983 2.6069 2.6069 2.6343 2.6343 2.7386 2.7386 2.9853 2.9853 3.1671 3.1671 3.2447 3.2447 9.0316 9.0316 9.4241 9.4241 9.4390 9.4390 10.0336 10.0336 k = 0.1429 0.1429 0.1429 ( 14366 PWs) bands (ev): -14.8502 -14.8502 -12.6400 -12.6400 -12.6400 -12.6400 -10.3834 -10.3834 -10.3825 -10.3825 -10.0064 -10.0064 -9.9909 -9.9909 -8.8834 -8.8834 -8.8799 -8.8799 -3.6112 -3.6112 -2.2014 -2.2014 -2.1926 -2.1926 -2.1277 -2.1277 0.5465 0.5465 0.7746 0.7746 1.2761 1.2761 2.5856 2.5856 2.6242 2.6242 2.7344 2.7344 2.9951 2.9951 3.1686 3.1686 3.2466 3.2466 9.0997 9.0997 9.4722 9.4722 9.4873 9.4873 9.9854 9.9854 k = 0.1531 0.1531 0.1531 ( 14357 PWs) bands (ev): -14.8499 -14.8499 -12.6387 -12.6387 -12.6387 -12.6387 -10.3780 -10.3780 -10.3770 -10.3770 -10.0065 -10.0065 -9.9784 -9.9784 -8.9008 -8.9008 -8.8969 -8.8969 -3.6105 -3.6105 -2.2704 -2.2704 -2.1927 -2.1927 -2.1472 -2.1472 0.6006 0.6006 0.8219 0.8219 1.3504 1.3504 2.5639 2.5639 2.6124 2.6124 2.7332 2.7332 3.0072 3.0072 3.1734 3.1734 3.2491 3.2491 9.1663 9.1663 9.5206 9.5206 9.5332 9.5332 9.9175 9.9175 k = 0.1633 0.1633 0.1633 ( 14345 PWs) bands (ev): -14.8496 -14.8496 -12.6374 -12.6374 -12.6373 -12.6373 -10.3723 -10.3723 -10.3711 -10.3711 -10.0067 -10.0067 -9.9652 -9.9652 -8.9191 -8.9191 -8.9147 -8.9147 -3.6100 -3.6100 -2.3561 -2.3561 -2.1930 -2.1930 -2.1500 -2.1500 0.6576 0.6576 0.8719 0.8719 1.4199 1.4199 2.5421 2.5421 2.5983 2.5983 2.7364 2.7364 3.0215 3.0215 3.1821 3.1821 3.2521 3.2521 9.2293 9.2293 9.5689 9.5689 9.5707 9.5707 9.8438 9.8438 k = 0.1735 0.1735 0.1735 ( 14351 PWs) bands (ev): -14.8493 -14.8493 -12.6360 -12.6360 -12.6359 -12.6359 -10.3661 -10.3661 -10.3648 -10.3648 -10.0069 -10.0069 -9.9514 -9.9514 -8.9382 -8.9382 -8.9333 -8.9333 -3.6097 -3.6097 -2.4446 -2.4446 -2.1935 -2.1935 -2.1498 -2.1498 0.7176 0.7176 0.9246 0.9246 1.4838 1.4838 2.5202 2.5202 2.5818 2.5818 2.7447 2.7447 3.0378 3.0378 3.1955 3.1955 3.2557 3.2557 9.2850 9.2850 9.5822 9.5822 9.6164 9.6164 9.7896 9.7896 k = 0.1837 0.1837 0.1837 ( 14354 PWs) bands (ev): -14.8489 -14.8489 -12.6345 -12.6345 -12.6345 -12.6345 -10.3596 -10.3596 -10.3582 -10.3582 -10.0070 -10.0070 -9.9368 -9.9368 -8.9580 -8.9580 -8.9526 -8.9526 -3.6097 -3.6097 -2.5331 -2.5331 -2.1944 -2.1944 -2.1491 -2.1491 0.7804 0.7804 0.9799 0.9799 1.5415 1.5415 2.4986 2.4986 2.5632 2.5632 2.7580 2.7580 3.0556 3.0556 3.2144 3.2144 3.2599 3.2599 9.3238 9.3238 9.5486 9.5486 9.6620 9.6620 9.7856 9.7856 k = 0.1939 0.1939 0.1939 ( 14366 PWs) bands (ev): -14.8486 -14.8486 -12.6330 -12.6330 -12.6330 -12.6330 -10.3527 -10.3527 -10.3512 -10.3512 -10.0072 -10.0072 -9.9217 -9.9217 -8.9785 -8.9785 -8.9726 -8.9726 -3.6098 -3.6098 -2.6211 -2.6211 -2.1955 -2.1955 -2.1486 -2.1486 0.8460 0.8460 1.0376 1.0376 1.5925 1.5925 2.4773 2.4773 2.5428 2.5428 2.7760 2.7760 3.0747 3.0747 3.2400 3.2400 3.2647 3.2647 9.3173 9.3173 9.5124 9.5124 9.7044 9.7044 9.8178 9.8178 k = 0.2041 0.2041 0.2041 ( 14366 PWs) bands (ev): -14.8482 -14.8482 -12.6315 -12.6315 -12.6315 -12.6315 -10.3454 -10.3454 -10.3438 -10.3438 -10.0074 -10.0074 -9.9060 -9.9060 -8.9996 -8.9996 -8.9932 -8.9932 -3.6102 -3.6102 -2.7080 -2.7080 -2.1970 -2.1970 -2.1484 -2.1484 0.9143 0.9143 1.0975 1.0975 1.6368 1.6368 2.4566 2.4566 2.5213 2.5213 2.7974 2.7974 3.0944 3.0944 3.2702 3.2702 3.2737 3.2737 9.2447 9.2447 9.5174 9.5174 9.7414 9.7414 9.8626 9.8626 k = 0.2143 0.2143 0.2143 ( 14378 PWs) bands (ev): -14.8479 -14.8479 -12.6299 -12.6299 -12.6299 -12.6299 -10.3378 -10.3378 -10.3361 -10.3361 -10.0076 -10.0076 -9.8898 -9.8898 -9.0212 -9.0212 -9.0143 -9.0143 -3.6109 -3.6109 -2.7937 -2.7937 -2.1988 -2.1988 -2.1488 -2.1488 0.9852 0.9852 1.1594 1.1594 1.6747 1.6747 2.4366 2.4366 2.4990 2.4990 2.8213 2.8213 3.1143 3.1143 3.2763 3.2763 3.3164 3.3164 9.1374 9.1374 9.5394 9.5394 9.7695 9.7695 9.9110 9.9110 k = 0.2245 0.2245 0.2245 ( 14360 PWs) bands (ev): -14.8475 -14.8475 -12.6283 -12.6283 -12.6283 -12.6283 -10.3298 -10.3298 -10.3280 -10.3280 -10.0078 -10.0078 -9.8731 -9.8731 -9.0433 -9.0433 -9.0359 -9.0359 -3.6118 -3.6118 -2.8779 -2.8779 -2.2009 -2.2009 -2.1498 -2.1498 1.0586 1.0586 1.2232 1.2232 1.7067 1.7067 2.4177 2.4177 2.4762 2.4762 2.8462 2.8462 3.1342 3.1342 3.2830 3.2830 3.3688 3.3688 9.0170 9.0170 9.5577 9.5577 9.7833 9.7833 9.9595 9.9595 k = 0.2347 0.2347 0.2347 ( 14354 PWs) bands (ev): -14.8472 -14.8472 -12.6267 -12.6267 -12.6267 -12.6267 -10.3215 -10.3215 -10.3195 -10.3195 -10.0080 -10.0080 -9.8559 -9.8559 -9.0659 -9.0659 -9.0579 -9.0579 -3.6130 -3.6130 -2.9605 -2.9605 -2.2033 -2.2033 -2.1515 -2.1515 1.1345 1.1345 1.2885 1.2885 1.7337 1.7337 2.3999 2.3999 2.4533 2.4533 2.8713 2.8713 3.1540 3.1540 3.2904 3.2904 3.4310 3.4310 8.8902 8.8902 9.5642 9.5642 9.7756 9.7756 10.0057 10.0057 k = 0.2449 0.2449 0.2449 ( 14354 PWs) bands (ev): -14.8468 -14.8468 -12.6251 -12.6251 -12.6251 -12.6251 -10.3128 -10.3128 -10.3108 -10.3108 -10.0082 -10.0082 -9.8385 -9.8385 -9.0887 -9.0887 -9.0802 -9.0802 -3.6145 -3.6145 -3.0413 -3.0413 -2.2061 -2.2061 -2.1538 -2.1538 1.2126 1.2126 1.3550 1.3550 1.7566 1.7566 2.3835 2.3835 2.4305 2.4305 2.8958 2.8958 3.1738 3.1738 3.2985 3.2985 3.5025 3.5025 8.7598 8.7598 9.5544 9.5544 9.7397 9.7397 10.0476 10.0476 k = 0.2551 0.2551 0.2551 ( 14360 PWs) bands (ev): -14.8465 -14.8465 -12.6235 -12.6235 -12.6234 -12.6234 -10.3038 -10.3038 -10.3017 -10.3017 -10.0084 -10.0084 -9.8207 -9.8207 -9.1118 -9.1118 -9.1028 -9.1028 -3.6163 -3.6163 -3.1203 -3.1203 -2.2091 -2.2091 -2.1569 -2.1569 1.2927 1.2927 1.4223 1.4223 1.7761 1.7761 2.3689 2.3689 2.4081 2.4081 2.9194 2.9194 3.1935 3.1935 3.3072 3.3072 3.5824 3.5824 8.6271 8.6271 9.5259 9.5259 9.6740 9.6740 10.0828 10.0828 k = 0.2653 0.2653 0.2653 ( 14360 PWs) bands (ev): -14.8462 -14.8462 -12.6219 -12.6219 -12.6218 -12.6218 -10.2945 -10.2945 -10.2923 -10.2923 -10.0086 -10.0086 -9.8027 -9.8027 -9.1352 -9.1352 -9.1257 -9.1257 -3.6183 -3.6183 -3.1972 -3.1972 -2.2124 -2.2124 -2.1607 -2.1607 1.3747 1.3747 1.4900 1.4900 1.7933 1.7933 2.3563 2.3563 2.3862 2.3862 2.9420 2.9420 3.2133 3.2133 3.3165 3.3165 3.6698 3.6698 8.4928 8.4928 9.4782 9.4782 9.5833 9.5833 10.1099 10.1099 k = 0.2755 0.2755 0.2755 ( 14369 PWs) bands (ev): -14.8459 -14.8459 -12.6202 -12.6202 -12.6202 -12.6202 -10.2848 -10.2848 -10.2826 -10.2826 -10.0088 -10.0088 -9.7845 -9.7845 -9.1586 -9.1586 -9.1486 -9.1486 -3.6206 -3.6206 -3.2720 -3.2720 -2.2160 -2.2160 -2.1651 -2.1651 1.4584 1.4584 1.5575 1.5575 1.8087 1.8087 2.3461 2.3461 2.3649 2.3649 2.9636 2.9636 3.2332 3.2332 3.3265 3.3265 3.7637 3.7637 8.3576 8.3576 9.4133 9.4133 9.4751 9.4751 10.1293 10.1293 k = 0.2857 0.2857 0.2857 ( 14348 PWs) bands (ev): -14.8455 -14.8455 -12.6186 -12.6186 -12.6186 -12.6186 -10.2749 -10.2749 -10.2726 -10.2726 -10.0090 -10.0090 -9.7663 -9.7663 -9.1821 -9.1821 -9.1716 -9.1716 -3.6231 -3.6231 -3.3444 -3.3444 -2.2198 -2.2198 -2.1702 -2.1702 1.5433 1.5433 1.6239 1.6239 1.8231 1.8231 2.3390 2.3390 2.3445 2.3445 2.9843 2.9843 3.2532 3.2532 3.3370 3.3370 3.8629 3.8629 8.2219 8.2219 9.3343 9.3343 9.3560 9.3560 10.1428 10.1428 k = 0.2959 0.2959 0.2959 ( 14370 PWs) bands (ev): -14.8452 -14.8452 -12.6171 -12.6171 -12.6170 -12.6170 -10.2647 -10.2647 -10.2624 -10.2624 -10.0092 -10.0092 -9.7480 -9.7480 -9.2056 -9.2056 -9.1946 -9.1946 -3.6259 -3.6259 -3.4145 -3.4145 -2.2238 -2.2238 -2.1759 -2.1759 1.6291 1.6291 1.6884 1.6884 1.8373 1.8373 2.3249 2.3249 2.3356 2.3356 3.0043 3.0043 3.2732 3.2732 3.3482 3.3482 3.9667 3.9667 8.0861 8.0861 9.2303 9.2303 9.2446 9.2446 10.1525 10.1525 k = 0.3061 0.3061 0.3061 ( 14370 PWs) bands (ev): -14.8450 -14.8450 -12.6155 -12.6155 -12.6154 -12.6154 -10.2543 -10.2543 -10.2520 -10.2520 -10.0094 -10.0094 -9.7299 -9.7299 -9.2291 -9.2291 -9.2175 -9.2175 -3.6290 -3.6290 -3.4820 -3.4820 -2.2280 -2.2280 -2.1822 -2.1822 1.7145 1.7145 1.7496 1.7496 1.8522 1.8522 2.3065 2.3065 2.3370 2.3370 3.0236 3.0236 3.2932 3.2932 3.3599 3.3599 4.0741 4.0741 7.9507 7.9507 9.1012 9.1012 9.1472 9.1472 10.1594 10.1594 k = 0.3163 0.3163 0.3163 ( 14364 PWs) bands (ev): -14.8447 -14.8447 -12.6140 -12.6140 -12.6139 -12.6139 -10.2437 -10.2437 -10.2414 -10.2414 -10.0096 -10.0096 -9.7118 -9.7118 -9.2523 -9.2523 -9.2403 -9.2403 -3.6327 -3.6327 -3.5464 -3.5464 -2.2322 -2.2322 -2.1888 -2.1888 1.7956 1.7956 1.8062 1.8062 1.8719 1.8719 2.2895 2.2895 2.3442 2.3442 3.0423 3.0423 3.3132 3.3132 3.3721 3.3721 4.1846 4.1846 7.8160 7.8160 8.9706 8.9706 9.0443 9.0443 10.1640 10.1640 k = 0.3265 0.3265 0.3265 ( 14367 PWs) bands (ev): -14.8444 -14.8444 -12.6125 -12.6125 -12.6124 -12.6124 -10.2329 -10.2329 -10.2306 -10.2306 -10.0098 -10.0098 -9.6941 -9.6941 -9.2753 -9.2753 -9.2628 -9.2628 -3.6388 -3.6388 -3.6059 -3.6059 -2.2366 -2.2366 -2.1959 -2.1959 1.8516 1.8516 1.8566 1.8566 1.9164 1.9164 2.2741 2.2741 2.3586 2.3586 3.0605 3.0605 3.3331 3.3331 3.3848 3.3848 4.2975 4.2975 7.6824 7.6824 8.8401 8.8401 8.9377 8.9377 10.1665 10.1665 k = 0.3367 0.3367 0.3367 ( 14367 PWs) bands (ev): -14.8442 -14.8442 -12.6111 -12.6111 -12.6110 -12.6110 -10.2220 -10.2220 -10.2197 -10.2197 -10.0100 -10.0100 -9.6767 -9.6767 -9.2980 -9.2980 -9.2850 -9.2850 -3.6736 -3.6736 -3.6339 -3.6339 -2.2410 -2.2410 -2.2032 -2.2032 1.8749 1.8749 1.8992 1.8992 1.9924 1.9924 2.2612 2.2612 2.3812 2.3812 3.0782 3.0782 3.3529 3.3529 3.3979 3.3979 4.4122 4.4122 7.5503 7.5503 8.7108 8.7108 8.8286 8.8286 10.1668 10.1668 k = 0.3469 0.3469 0.3469 ( 14361 PWs) bands (ev): -14.8439 -14.8439 -12.6097 -12.6097 -12.6096 -12.6096 -10.2109 -10.2109 -10.2087 -10.2087 -10.0102 -10.0102 -9.6597 -9.6597 -9.3202 -9.3202 -9.3067 -9.3067 -3.7282 -3.7282 -3.6393 -3.6393 -2.2454 -2.2454 -2.2108 -2.2108 1.8904 1.8904 1.9332 1.9332 2.0723 2.0723 2.2532 2.2532 2.4123 2.4123 3.0955 3.0955 3.3724 3.3724 3.4115 3.4115 4.5282 4.5282 7.4201 7.4201 8.5835 8.5835 8.7182 8.7182 10.1649 10.1649 k = 0.3571 0.3571 0.3571 ( 14364 PWs) bands (ev): -14.8437 -14.8437 -12.6084 -12.6084 -12.6083 -12.6083 -10.1999 -10.1999 -10.1977 -10.1977 -10.0103 -10.0103 -9.6432 -9.6432 -9.3420 -9.3420 -9.3280 -9.3280 -3.7813 -3.7813 -3.6431 -3.6431 -2.2498 -2.2498 -2.2184 -2.2184 1.9041 1.9041 1.9590 1.9590 2.1405 2.1405 2.2592 2.2592 2.4514 2.4514 3.1124 3.1124 3.3916 3.3916 3.4254 3.4254 4.6450 4.6450 7.2924 7.2924 8.4592 8.4592 8.6071 8.6071 10.1607 10.1607 k = 0.3673 0.3673 0.3673 ( 14361 PWs) bands (ev): -14.8435 -14.8435 -12.6071 -12.6071 -12.6071 -12.6071 -10.1889 -10.1889 -10.1868 -10.1868 -10.0105 -10.0105 -9.6274 -9.6274 -9.3631 -9.3631 -9.3487 -9.3487 -3.8316 -3.8316 -3.6466 -3.6466 -2.2541 -2.2541 -2.2260 -2.2260 1.9171 1.9171 1.9774 1.9774 2.1737 2.1737 2.3007 2.3007 2.4969 2.4969 3.1288 3.1288 3.4105 3.4105 3.4396 3.4396 4.7619 4.7619 7.1677 7.1677 8.3386 8.3386 8.4959 8.4959 10.1544 10.1544 k = 0.3776 0.3776 0.3776 ( 14373 PWs) bands (ev): -14.8433 -14.8433 -12.6059 -12.6059 -12.6059 -12.6059 -10.1779 -10.1779 -10.1760 -10.1760 -10.0107 -10.0107 -9.6123 -9.6123 -9.3834 -9.3834 -9.3686 -9.3686 -3.8787 -3.8787 -3.6499 -3.6499 -2.2583 -2.2583 -2.2336 -2.2336 1.9296 1.9296 1.9900 1.9900 2.1776 2.1776 2.3711 2.3711 2.5468 2.5468 3.1448 3.1448 3.4290 3.4290 3.4541 3.4541 4.8786 4.8786 7.0466 7.0466 8.2225 8.2225 8.3852 8.3852 10.1458 10.1458 k = 0.3878 0.3878 0.3878 ( 14367 PWs) bands (ev): -14.8431 -14.8431 -12.6048 -12.6048 -12.6048 -12.6048 -10.1672 -10.1672 -10.1654 -10.1654 -10.0108 -10.0108 -9.5980 -9.5980 -9.4029 -9.4029 -9.3878 -9.3878 -3.9226 -3.9226 -3.6531 -3.6531 -2.2623 -2.2623 -2.2409 -2.2409 1.9415 1.9415 1.9982 1.9982 2.1732 2.1732 2.4489 2.4489 2.5989 2.5989 3.1603 3.1603 3.4472 3.4472 3.4688 3.4688 4.9943 4.9943 6.9297 6.9297 8.1114 8.1114 8.2756 8.2756 10.1348 10.1348 k = 0.3980 0.3980 0.3980 ( 14394 PWs) bands (ev): -14.8429 -14.8429 -12.6038 -12.6038 -12.6037 -12.6037 -10.1567 -10.1567 -10.1551 -10.1551 -10.0109 -10.0109 -9.5847 -9.5847 -9.4214 -9.4214 -9.4059 -9.4059 -3.9630 -3.9630 -3.6562 -3.6562 -2.2661 -2.2661 -2.2480 -2.2480 1.9527 1.9527 2.0033 2.0033 2.1669 2.1669 2.5264 2.5264 2.6514 2.6514 3.1753 3.1753 3.4649 3.4649 3.4836 3.4836 5.1084 5.1084 6.8179 6.8179 8.0062 8.0062 8.1675 8.1675 10.1214 10.1214 k = 0.4082 0.4082 0.4082 ( 14388 PWs) bands (ev): -14.8428 -14.8428 -12.6028 -12.6028 -12.6028 -12.6028 -10.1467 -10.1467 -10.1453 -10.1453 -10.0111 -10.0111 -9.5724 -9.5724 -9.4387 -9.4387 -9.4230 -9.4230 -3.9999 -3.9999 -3.6591 -3.6591 -2.2697 -2.2697 -2.2546 -2.2546 1.9631 1.9631 2.0063 2.0063 2.1607 2.1607 2.6011 2.6011 2.7028 2.7028 3.1897 3.1897 3.4822 3.4822 3.4983 3.4983 5.2199 5.2199 6.7122 6.7122 7.9077 7.9077 8.0616 8.0616 10.1055 10.1055 k = 0.4184 0.4184 0.4184 ( 14388 PWs) bands (ev): -14.8427 -14.8427 -12.6019 -12.6019 -12.6019 -12.6019 -10.1371 -10.1371 -10.1359 -10.1359 -10.0112 -10.0112 -9.5613 -9.5613 -9.4547 -9.4547 -9.4389 -9.4389 -4.0332 -4.0332 -3.6617 -3.6617 -2.2730 -2.2730 -2.2608 -2.2608 1.9726 1.9726 2.0078 2.0078 2.1552 2.1552 2.6712 2.6712 2.7516 2.7516 3.2036 3.2036 3.4990 3.4990 3.5129 3.5129 5.3278 5.3278 6.6135 6.6135 7.8166 7.8166 7.9587 7.9587 10.0870 10.0870 k = 0.4286 0.4286 0.4286 ( 14388 PWs) bands (ev): -14.8425 -14.8425 -12.6012 -12.6012 -12.6012 -12.6012 -10.1282 -10.1282 -10.1272 -10.1272 -10.0113 -10.0113 -9.5516 -9.5516 -9.4692 -9.4692 -9.4534 -9.4534 -4.0628 -4.0628 -3.6642 -3.6642 -2.2760 -2.2760 -2.2665 -2.2665 1.9810 1.9810 2.0084 2.0084 2.1505 2.1505 2.7355 2.7355 2.7969 2.7969 3.2168 3.2168 3.5153 3.5153 3.5270 3.5270 5.4307 5.4307 6.5232 6.5232 7.7336 7.7336 7.8598 7.8598 10.0664 10.0664 k = 0.4388 0.4388 0.4388 ( 14394 PWs) bands (ev): -14.8424 -14.8424 -12.6005 -12.6005 -12.6005 -12.6005 -10.1200 -10.1200 -10.1193 -10.1193 -10.0114 -10.0114 -9.5433 -9.5433 -9.4817 -9.4817 -9.4664 -9.4664 -4.0886 -4.0886 -3.6663 -3.6663 -2.2786 -2.2786 -2.2716 -2.2716 1.9881 1.9881 2.0085 2.0085 2.1468 2.1468 2.7929 2.7929 2.8376 2.8376 3.2293 3.2293 3.5308 3.5308 3.5404 3.5404 5.5268 5.5268 6.4426 6.4426 7.6597 7.6597 7.7661 7.7661 10.0445 10.0445 k = 0.4490 0.4490 0.4490 ( 14412 PWs) bands (ev): -14.8423 -14.8423 -12.5999 -12.5999 -12.5999 -12.5999 -10.1128 -10.1128 -10.1122 -10.1122 -10.0114 -10.0114 -9.5369 -9.5369 -9.4920 -9.4920 -9.4778 -9.4778 -4.1106 -4.1106 -3.6682 -3.6682 -2.2809 -2.2809 -2.2759 -2.2759 1.9941 1.9941 2.0082 2.0082 2.1440 2.1440 2.8425 2.8425 2.8730 2.8730 3.2408 3.2408 3.5453 3.5453 3.5528 3.5528 5.6138 5.6138 6.3734 6.3734 7.5955 7.5955 7.6794 7.6794 10.0224 10.0224 k = 0.4592 0.4592 0.4592 ( 14412 PWs) bands (ev): -14.8423 -14.8423 -12.5994 -12.5994 -12.5994 -12.5994 -10.1067 -10.1067 -10.1063 -10.1063 -10.0115 -10.0115 -9.5328 -9.5328 -9.4995 -9.4995 -9.4873 -9.4873 -4.1287 -4.1287 -3.6698 -3.6698 -2.2828 -2.2828 -2.2796 -2.2796 1.9988 1.9988 2.0078 2.0078 2.1421 2.1421 2.8835 2.8835 2.9026 2.9026 3.2511 3.2511 3.5584 3.5584 3.5638 3.5638 5.6891 5.6891 6.3171 6.3171 7.5418 7.5418 7.6019 7.6019 10.0017 10.0017 k = 0.4694 0.4694 0.4694 ( 14394 PWs) bands (ev): -14.8422 -14.8422 -12.5991 -12.5991 -12.5991 -12.5991 -10.1017 -10.1017 -10.1015 -10.1015 -10.0115 -10.0115 -9.5315 -9.5315 -9.5036 -9.5036 -9.4949 -9.4949 -4.1428 -4.1428 -3.6710 -3.6710 -2.2843 -2.2843 -2.2825 -2.2825 2.0023 2.0023 2.0073 2.0073 2.1408 2.1408 2.9155 2.9155 2.9260 2.9260 3.2598 3.2598 3.5695 3.5695 3.5729 3.5729 5.7497 5.7497 6.2751 6.2751 7.4992 7.4992 7.5365 7.5365 9.9838 9.9838 k = 0.4796 0.4796 0.4796 ( 14382 PWs) bands (ev): -14.8422 -14.8422 -12.5988 -12.5988 -12.5988 -12.5988 -10.0981 -10.0981 -10.0980 -10.0980 -10.0116 -10.0116 -9.5322 -9.5322 -9.5049 -9.5049 -9.5004 -9.5004 -4.1529 -4.1529 -3.6719 -3.6719 -2.2854 -2.2854 -2.2846 -2.2846 2.0048 2.0048 2.0070 2.0070 2.1400 2.1400 2.9383 2.9383 2.9429 2.9429 3.2664 3.2664 3.5781 3.5781 3.5797 3.5797 5.7933 5.7933 6.2475 6.2475 7.4684 7.4684 7.4862 7.4862 9.9702 9.9702 k = 0.4898 0.4898 0.4898 ( 14400 PWs) bands (ev): -14.8422 -14.8422 -12.5986 -12.5986 -12.5986 -12.5986 -10.0958 -10.0958 -10.0958 -10.0958 -10.0116 -10.0116 -9.5334 -9.5334 -9.5049 -9.5049 -9.5037 -9.5037 -4.1590 -4.1590 -3.6725 -3.6725 -2.2861 -2.2861 -2.2859 -2.2859 2.0062 2.0062 2.0067 2.0067 2.1396 2.1396 2.9519 2.9519 2.9531 2.9531 3.2705 3.2705 3.5836 3.5836 3.5840 3.5840 5.8189 5.8189 6.2327 6.2327 7.4497 7.4497 7.4544 7.4544 9.9616 9.9616 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -14.8421 -14.8421 -12.5986 -12.5986 -12.5986 -12.5986 -10.0951 -10.0951 -10.0951 -10.0951 -10.0116 -10.0116 -9.5340 -9.5340 -9.5048 -9.5048 -9.5048 -9.5048 -4.1610 -4.1610 -3.6726 -3.6726 -2.2863 -2.2863 -2.2863 -2.2863 2.0067 2.0067 2.0067 2.0067 2.1395 2.1395 2.9565 2.9565 2.9565 2.9565 3.2719 3.2719 3.5854 3.5854 3.5854 3.5854 5.8273 5.8273 6.2283 6.2283 7.4434 7.4434 7.4434 7.4434 9.9587 9.9587 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -14.8421 -14.8421 -12.5986 -12.5986 -12.5986 -12.5986 -10.0951 -10.0951 -10.0951 -10.0951 -10.0116 -10.0116 -9.5340 -9.5340 -9.5048 -9.5048 -9.5048 -9.5048 -4.1610 -4.1610 -3.6726 -3.6726 -2.2863 -2.2863 -2.2863 -2.2863 2.0067 2.0067 2.0067 2.0067 2.1395 2.1395 2.9565 2.9565 2.9565 2.9565 3.2719 3.2719 3.5854 3.5854 3.5854 3.5854 5.8273 5.8273 6.2283 6.2283 7.4434 7.4434 7.4434 7.4434 9.9587 9.9587 k = 0.4875 0.5000 0.4875 ( 14400 PWs) bands (ev): -14.8422 -14.8422 -12.5987 -12.5987 -12.5986 -12.5986 -10.0962 -10.0962 -10.0955 -10.0955 -10.0116 -10.0116 -9.5334 -9.5334 -9.5049 -9.5049 -9.5037 -9.5037 -4.1590 -4.1590 -3.6725 -3.6725 -2.2861 -2.2861 -2.2859 -2.2859 2.0061 2.0061 2.0068 2.0068 2.1396 2.1396 2.9505 2.9505 2.9545 2.9545 3.2705 3.2705 3.5835 3.5835 3.5840 3.5840 5.8189 5.8189 6.2327 6.2327 7.4484 7.4484 7.4556 7.4556 9.9616 9.9616 k = 0.4750 0.5000 0.4750 ( 14382 PWs) bands (ev): -14.8422 -14.8422 -12.5989 -12.5989 -12.5987 -12.5987 -10.0995 -10.0995 -10.0966 -10.0966 -10.0116 -10.0116 -9.5321 -9.5321 -9.5052 -9.5052 -9.5001 -9.5001 -4.1529 -4.1529 -3.6719 -3.6719 -2.2854 -2.2854 -2.2846 -2.2846 2.0045 2.0045 2.0072 2.0072 2.1400 2.1400 2.9326 2.9326 2.9486 2.9486 3.2663 3.2663 3.5779 3.5779 3.5799 3.5799 5.7940 5.7940 6.2467 6.2467 7.4634 7.4634 7.4912 7.4912 9.9702 9.9702 k = 0.4625 0.5000 0.4625 ( 14386 PWs) bands (ev): -14.8422 -14.8422 -12.5993 -12.5993 -12.5988 -12.5988 -10.1048 -10.1048 -10.0984 -10.0984 -10.0115 -10.0115 -9.5307 -9.5307 -9.5058 -9.5058 -9.4935 -9.4935 -4.1428 -4.1428 -3.6710 -3.6710 -2.2843 -2.2843 -2.2825 -2.2825 2.0018 2.0018 2.0078 2.0078 2.1408 2.1408 2.9030 2.9030 2.9387 2.9387 3.2596 3.2596 3.5690 3.5690 3.5732 3.5732 5.7531 5.7531 6.2717 6.2717 7.4884 7.4884 7.5474 7.5474 9.9841 9.9841 k = 0.4500 0.5000 0.4500 ( 14394 PWs) bands (ev): -14.8423 -14.8423 -12.5999 -12.5999 -12.5990 -12.5990 -10.1119 -10.1119 -10.1009 -10.1009 -10.0115 -10.0115 -9.5297 -9.5297 -9.5064 -9.5064 -9.4836 -9.4836 -4.1287 -4.1287 -3.6698 -3.6698 -2.2827 -2.2827 -2.2797 -2.2797 1.9979 1.9979 2.0085 2.0085 2.1421 2.1421 2.8619 2.8619 2.9249 2.9249 3.2505 3.2505 3.5575 3.5575 3.5640 3.5640 5.6981 5.6981 6.3080 6.3080 7.5233 7.5233 7.6207 7.6207 10.0026 10.0026 k = 0.4375 0.5000 0.4375 ( 14410 PWs) bands (ev): -14.8423 -14.8423 -12.6006 -12.6006 -12.5992 -12.5992 -10.1206 -10.1206 -10.1042 -10.1042 -10.0114 -10.0114 -9.5292 -9.5292 -9.5073 -9.5073 -9.4706 -9.4706 -4.1106 -4.1106 -3.6682 -3.6682 -2.2808 -2.2808 -2.2761 -2.2761 1.9928 1.9928 2.0093 2.0093 2.1442 2.1442 2.8101 2.8101 2.9071 2.9071 3.2394 3.2394 3.5439 3.5439 3.5528 3.5528 5.6319 5.6319 6.3547 6.3547 7.5683 7.5683 7.7076 7.7076 10.0246 10.0246 k = 0.4250 0.5000 0.4250 ( 14390 PWs) bands (ev): -14.8424 -14.8424 -12.6014 -12.6014 -12.5995 -12.5995 -10.1307 -10.1307 -10.1081 -10.1081 -10.0114 -10.0114 -9.5293 -9.5293 -9.5082 -9.5082 -9.4546 -9.4546 -4.0887 -4.0887 -3.6663 -3.6663 -2.2784 -2.2784 -2.2718 -2.2718 1.9865 1.9865 2.0099 2.0099 2.1471 2.1471 2.7484 2.7484 2.8854 2.8854 3.2264 3.2264 3.5284 3.5284 3.5398 3.5398 5.5578 5.5578 6.4100 6.4100 7.6231 7.6231 7.8050 7.8050 10.0488 10.0488 k = 0.4125 0.5000 0.4125 ( 14386 PWs) bands (ev): -14.8425 -14.8425 -12.6024 -12.6024 -12.5998 -12.5998 -10.1419 -10.1419 -10.1127 -10.1127 -10.0113 -10.0113 -9.5298 -9.5298 -9.5093 -9.5093 -9.4362 -9.4362 -4.0630 -4.0630 -3.6642 -3.6642 -2.2756 -2.2756 -2.2668 -2.2668 1.9789 1.9789 2.0100 2.0100 2.1509 2.1509 2.6781 2.6781 2.8599 2.8599 3.2119 3.2119 3.5113 3.5113 3.5256 3.5256 5.4786 5.4786 6.4720 6.4720 7.6878 7.6878 7.9105 7.9105 10.0740 10.0740 k = 0.4000 0.5000 0.4000 ( 14382 PWs) bands (ev): -14.8426 -14.8426 -12.6036 -12.6036 -12.6002 -12.6002 -10.1539 -10.1539 -10.1179 -10.1179 -10.0112 -10.0112 -9.5306 -9.5306 -9.5103 -9.5103 -9.4156 -9.4156 -4.0335 -4.0335 -3.6617 -3.6617 -2.2725 -2.2725 -2.2613 -2.2613 1.9703 1.9703 2.0094 2.0094 2.1556 2.1556 2.6008 2.6008 2.8307 2.8307 3.1959 3.1959 3.4924 3.4924 3.5105 3.5105 5.3969 5.3969 6.5387 6.5387 7.7619 7.7619 8.0220 8.0220 10.0986 10.0986 k = 0.3875 0.5000 0.3875 ( 14392 PWs) bands (ev): -14.8428 -14.8428 -12.6048 -12.6048 -12.6006 -12.6006 -10.1666 -10.1666 -10.1238 -10.1238 -10.0111 -10.0111 -9.5317 -9.5317 -9.5114 -9.5114 -9.3933 -9.3933 -4.0004 -4.0004 -3.6590 -3.6590 -2.2689 -2.2689 -2.2553 -2.2553 1.9607 1.9607 2.0075 2.0075 2.1613 2.1613 2.5179 2.5179 2.7982 2.7982 3.1785 3.1785 3.4720 3.4720 3.4948 3.4948 5.3144 5.3144 6.6086 6.6086 7.8452 7.8452 8.1382 8.1382 10.1218 10.1218 k = 0.3750 0.5000 0.3750 ( 14406 PWs) bands (ev): -14.8429 -14.8429 -12.6062 -12.6062 -12.6011 -12.6011 -10.1796 -10.1796 -10.1302 -10.1302 -10.0109 -10.0109 -9.5332 -9.5332 -9.5124 -9.5124 -9.3694 -9.3694 -3.9638 -3.9638 -3.6562 -3.6562 -2.2651 -2.2651 -2.2488 -2.2488 1.9505 1.9505 2.0034 2.0034 2.1676 2.1676 2.4312 2.4312 2.7628 2.7628 3.1599 3.1599 3.4501 3.4501 3.4787 3.4787 5.2326 5.2326 6.6803 6.6803 7.9372 7.9372 8.2580 8.2580 10.1427 10.1427 k = 0.3625 0.5000 0.3625 ( 14388 PWs) bands (ev): -14.8431 -14.8431 -12.6077 -12.6077 -12.6016 -12.6016 -10.1930 -10.1930 -10.1371 -10.1371 -10.0108 -10.0108 -9.5348 -9.5348 -9.5134 -9.5134 -9.3443 -9.3443 -3.9238 -3.9238 -3.6531 -3.6531 -2.2609 -2.2609 -2.2421 -2.2421 1.9398 1.9398 1.9957 1.9957 2.1744 2.1744 2.3428 2.3428 2.7253 2.7253 3.1402 3.1402 3.4269 3.4269 3.4621 3.4621 5.1527 5.1527 6.7528 6.7528 8.0371 8.0371 8.3806 8.3806 10.1610 10.1610 k = 0.3500 0.5000 0.3500 ( 14384 PWs) bands (ev): -14.8432 -14.8432 -12.6093 -12.6093 -12.6021 -12.6021 -10.2064 -10.2064 -10.1445 -10.1445 -10.0107 -10.0107 -9.5366 -9.5366 -9.5143 -9.5143 -9.3182 -9.3182 -3.8805 -3.8805 -3.6498 -3.6498 -2.2565 -2.2565 -2.2351 -2.2351 1.9288 1.9288 1.9819 1.9819 2.1815 2.1815 2.2557 2.2557 2.6868 2.6868 3.1195 3.1195 3.4027 3.4027 3.4450 3.4450 5.0755 5.0755 6.8254 6.8254 8.1442 8.1442 8.5053 8.5053 10.1766 10.1766 k = 0.3375 0.5000 0.3375 ( 14380 PWs) bands (ev): -14.8434 -14.8434 -12.6110 -12.6110 -12.6027 -12.6027 -10.2199 -10.2199 -10.1524 -10.1524 -10.0105 -10.0105 -9.5386 -9.5386 -9.5152 -9.5152 -9.2912 -9.2912 -3.8342 -3.8342 -3.6464 -3.6464 -2.2518 -2.2518 -2.2279 -2.2279 1.9173 1.9173 1.9577 1.9577 2.1741 2.1741 2.1886 2.1886 2.6486 2.6486 3.0980 3.0980 3.3777 3.3777 3.4274 3.4274 5.0016 5.0016 6.8974 6.8974 8.2577 8.2577 8.6317 8.6317 10.1896 10.1896 k = 0.3250 0.5000 0.3250 ( 14388 PWs) bands (ev): -14.8436 -14.8436 -12.6128 -12.6128 -12.6033 -12.6033 -10.2332 -10.2332 -10.1607 -10.1607 -10.0104 -10.0104 -9.5406 -9.5406 -9.5160 -9.5160 -9.2636 -9.2636 -3.7849 -3.7849 -3.6428 -3.6428 -2.2469 -2.2469 -2.2207 -2.2207 1.9003 1.9003 1.9216 1.9216 2.1045 2.1045 2.1952 2.1952 2.6128 2.6128 3.0757 3.0757 3.3521 3.3521 3.4092 3.4092 4.9316 4.9316 6.9686 6.9686 8.3765 8.3765 8.7593 8.7593 10.1999 10.1999 k = 0.3125 0.5000 0.3125 ( 14392 PWs) bands (ev): -14.8438 -14.8438 -12.6146 -12.6146 -12.6039 -12.6039 -10.2464 -10.2464 -10.1693 -10.1693 -10.0102 -10.0102 -9.5428 -9.5428 -9.5167 -9.5167 -9.2355 -9.2355 -3.7332 -3.7332 -3.6388 -3.6388 -2.2418 -2.2418 -2.2135 -2.2135 1.8459 1.8459 1.9020 1.9020 2.0493 2.0493 2.2015 2.2015 2.5814 2.5814 3.0529 3.0529 3.3261 3.3261 3.3904 3.3904 4.8656 4.8656 7.0387 7.0387 8.4997 8.4997 8.8880 8.8880 10.2076 10.2076 k = 0.3000 0.5000 0.3000 ( 14388 PWs) bands (ev): -14.8440 -14.8440 -12.6165 -12.6165 -12.6046 -12.6046 -10.2592 -10.2592 -10.1781 -10.1781 -10.0101 -10.0101 -9.5450 -9.5450 -9.5173 -9.5173 -9.2071 -9.2071 -3.6804 -3.6804 -3.6332 -3.6332 -2.2365 -2.2365 -2.2064 -2.2064 1.7670 1.7670 1.8913 1.8913 2.0022 2.0022 2.2075 2.2075 2.5564 2.5564 3.0297 3.0297 3.2999 3.2999 3.3709 3.3709 4.8039 4.8039 7.1074 7.1074 8.6263 8.6263 9.0175 9.0175 10.2129 10.2129 k = 0.2875 0.5000 0.2875 ( 14388 PWs) bands (ev): -14.8442 -14.8442 -12.6184 -12.6184 -12.6053 -12.6053 -10.2718 -10.2718 -10.1872 -10.1872 -10.0099 -10.0099 -9.5472 -9.5472 -9.5178 -9.5178 -9.1785 -9.1785 -3.6417 -3.6417 -3.6109 -3.6109 -2.2311 -2.2311 -2.1995 -2.1995 1.6791 1.6791 1.8807 1.8807 1.9558 1.9558 2.2135 2.2135 2.5392 2.5392 3.0061 3.0061 3.2737 3.2737 3.3508 3.3508 4.7464 4.7464 7.1748 7.1748 8.7555 8.7555 9.1474 9.1474 10.2160 10.2160 k = 0.2750 0.5000 0.2750 ( 14370 PWs) bands (ev): -14.8445 -14.8445 -12.6204 -12.6204 -12.6060 -12.6060 -10.2839 -10.2839 -10.1965 -10.1965 -10.0097 -10.0097 -9.5495 -9.5495 -9.5183 -9.5183 -9.1499 -9.1499 -3.6331 -3.6331 -3.5564 -3.5564 -2.2256 -2.2256 -2.1930 -2.1930 1.5879 1.5879 1.8626 1.8626 1.9125 1.9125 2.2200 2.2200 2.5301 2.5301 2.9825 2.9825 3.2476 3.2476 3.3301 3.3301 4.6932 4.6932 7.2407 7.2407 8.8863 8.8863 9.2775 9.2775 10.2169 10.2169 k = 0.2625 0.5000 0.2625 ( 14366 PWs) bands (ev): -14.8447 -14.8447 -12.6224 -12.6224 -12.6067 -12.6067 -10.2957 -10.2957 -10.2059 -10.2059 -10.0095 -10.0095 -9.5517 -9.5517 -9.5187 -9.5187 -9.1214 -9.1214 -3.6289 -3.6289 -3.4954 -3.4954 -2.2200 -2.2200 -2.1867 -2.1867 1.4959 1.4959 1.8177 1.8177 1.8901 1.8901 2.2273 2.2273 2.5284 2.5284 2.9589 2.9589 3.2219 3.2219 3.3087 3.3087 4.6440 4.6440 7.3050 7.3050 9.0179 9.0179 9.4075 9.4075 10.2161 10.2161 k = 0.2500 0.5000 0.2500 ( 14332 PWs) bands (ev): -14.8449 -14.8449 -12.6244 -12.6244 -12.6074 -12.6074 -10.3070 -10.3070 -10.2153 -10.2153 -10.0094 -10.0094 -9.5538 -9.5538 -9.5190 -9.5190 -9.0931 -9.0931 -3.6253 -3.6253 -3.4320 -3.4320 -2.2145 -2.2145 -2.1809 -2.1809 1.4046 1.4046 1.7520 1.7520 1.8829 1.8829 2.2357 2.2357 2.5330 2.5330 2.9354 2.9354 3.1966 3.1966 3.2868 3.2868 4.5988 4.5988 7.3676 7.3676 9.1495 9.1495 9.5369 9.5369 10.2135 10.2135 k = 0.2375 0.5000 0.2375 ( 14350 PWs) bands (ev): -14.8452 -14.8452 -12.6264 -12.6264 -12.6081 -12.6081 -10.3178 -10.3178 -10.2247 -10.2247 -10.0092 -10.0092 -9.5559 -9.5559 -9.5192 -9.5192 -9.0652 -9.0652 -3.6221 -3.6221 -3.3667 -3.3667 -2.2089 -2.2089 -2.1755 -2.1755 1.3149 1.3149 1.6771 1.6771 1.8805 1.8805 2.2454 2.2454 2.5424 2.5424 2.9122 2.9122 3.1718 3.1718 3.2643 3.2643 4.5572 4.5572 7.4283 7.4283 9.2804 9.2804 9.6653 9.6653 10.2097 10.2097 k = 0.2250 0.5000 0.2250 ( 14342 PWs) bands (ev): -14.8454 -14.8454 -12.6284 -12.6284 -12.6088 -12.6088 -10.3281 -10.3281 -10.2340 -10.2340 -10.0090 -10.0090 -9.5579 -9.5579 -9.5194 -9.5194 -9.0378 -9.0378 -3.6191 -3.6191 -3.2999 -3.2999 -2.2034 -2.2034 -2.1706 -2.1706 1.2274 1.2274 1.5963 1.5963 1.8808 1.8808 2.2563 2.2563 2.5555 2.5555 2.8895 2.8895 3.1478 3.1478 3.2412 3.2412 4.5190 4.5190 7.4871 7.4871 9.4100 9.4100 9.7918 9.7918 10.2049 10.2049 k = 0.2125 0.5000 0.2125 ( 14362 PWs) bands (ev): -14.8456 -14.8456 -12.6303 -12.6303 -12.6095 -12.6095 -10.3379 -10.3379 -10.2432 -10.2432 -10.0089 -10.0089 -9.5598 -9.5598 -9.5196 -9.5196 -9.0110 -9.0110 -3.6163 -3.6163 -3.2320 -3.2320 -2.1979 -2.1979 -2.1662 -2.1662 1.1426 1.1426 1.5116 1.5116 1.8832 1.8832 2.2683 2.2683 2.5712 2.5712 2.8673 2.8673 3.1246 3.1246 3.2178 3.2178 4.4841 4.4841 7.5438 7.5438 9.5375 9.5375 9.9155 9.9155 10.1996 10.1996 k = 0.2000 0.5000 0.2000 ( 14354 PWs) bands (ev): -14.8459 -14.8459 -12.6322 -12.6322 -12.6102 -12.6102 -10.3472 -10.3472 -10.2522 -10.2522 -10.0087 -10.0087 -9.5616 -9.5616 -9.5196 -9.5196 -8.9849 -8.9849 -3.6137 -3.6137 -3.1632 -3.1632 -2.1926 -2.1926 -2.1623 -2.1623 1.0608 1.0608 1.4243 1.4243 1.8875 1.8875 2.2814 2.2814 2.5888 2.5888 2.8459 2.8459 3.1024 3.1024 3.1940 3.1940 4.4521 4.4521 7.5983 7.5983 9.6621 9.6621 10.0345 10.0345 10.1953 10.1953 k = 0.1875 0.5000 0.1875 ( 14340 PWs) bands (ev): -14.8461 -14.8461 -12.6341 -12.6341 -12.6109 -12.6109 -10.3559 -10.3559 -10.2610 -10.2610 -10.0086 -10.0086 -9.5633 -9.5633 -9.5197 -9.5197 -8.9598 -8.9598 -3.6113 -3.6113 -3.0939 -3.0939 -2.1874 -2.1874 -2.1589 -2.1589 0.9822 0.9822 1.3356 1.3356 1.8934 1.8934 2.2955 2.2955 2.6074 2.6074 2.8253 2.8253 3.0812 3.0812 3.1700 3.1700 4.4228 4.4228 7.6504 7.6504 9.7825 9.7825 10.1394 10.1394 10.2008 10.2008 k = 0.1750 0.5000 0.1750 ( 14342 PWs) bands (ev): -14.8463 -14.8463 -12.6359 -12.6359 -12.6115 -12.6115 -10.3641 -10.3641 -10.2694 -10.2694 -10.0084 -10.0084 -9.5649 -9.5649 -9.5197 -9.5197 -8.9356 -8.9356 -3.6091 -3.6091 -3.0245 -3.0245 -2.1825 -2.1825 -2.1561 -2.1561 0.9072 0.9072 1.2465 1.2465 1.9009 1.9009 2.3104 2.3104 2.6263 2.6263 2.8057 2.8057 3.0612 3.0612 3.1460 3.1460 4.3960 4.3960 7.6999 7.6999 9.8960 9.8960 10.1730 10.1730 10.2737 10.2737 k = 0.1625 0.5000 0.1625 ( 14338 PWs) bands (ev): -14.8465 -14.8465 -12.6376 -12.6376 -12.6122 -12.6122 -10.3717 -10.3717 -10.2775 -10.2775 -10.0083 -10.0083 -9.5664 -9.5664 -9.5196 -9.5196 -8.9124 -8.9124 -3.6071 -3.6071 -2.9555 -2.9555 -2.1777 -2.1777 -2.1536 -2.1536 0.8359 0.8359 1.1581 1.1581 1.9097 1.9097 2.3261 2.3261 2.6450 2.6450 2.7873 2.7873 3.0423 3.0423 3.1221 3.1221 4.3715 4.3715 7.7467 7.7467 9.9954 9.9954 10.1822 10.1822 10.3703 10.3703 k = 0.1500 0.5000 0.1500 ( 14334 PWs) bands (ev): -14.8467 -14.8467 -12.6392 -12.6392 -12.6128 -12.6128 -10.3788 -10.3788 -10.2852 -10.2852 -10.0081 -10.0081 -9.5678 -9.5678 -9.5195 -9.5195 -8.8905 -8.8905 -3.6053 -3.6053 -2.8872 -2.8872 -2.1731 -2.1731 -2.1517 -2.1517 0.7683 0.7683 1.0713 1.0713 1.9195 1.9195 2.3425 2.3425 2.6627 2.6627 2.7705 2.7705 3.0247 3.0247 3.0988 3.0988 4.3492 4.3492 7.7906 7.7906 10.0607 10.0607 10.2163 10.2163 10.4469 10.4469 k = 0.1375 0.5000 0.1375 ( 14342 PWs) bands (ev): -14.8470 -14.8470 -12.6408 -12.6408 -12.6134 -12.6134 -10.3853 -10.3853 -10.2924 -10.2924 -10.0080 -10.0080 -9.5691 -9.5691 -9.5194 -9.5194 -8.8699 -8.8699 -3.6036 -3.6036 -2.8202 -2.8202 -2.1689 -2.1689 -2.1501 -2.1501 0.7047 0.7047 0.9871 0.9871 1.9302 1.9302 2.3594 2.3594 2.6782 2.6782 2.7559 2.7559 3.0080 3.0080 3.0764 3.0764 4.3289 4.3289 7.8314 7.8314 10.0801 10.0801 10.2874 10.2874 10.4516 10.4516 k = 0.1250 0.5000 0.1250 ( 14354 PWs) bands (ev): -14.8471 -14.8471 -12.6422 -12.6422 -12.6139 -12.6139 -10.3912 -10.3912 -10.2992 -10.2992 -10.0079 -10.0079 -9.5703 -9.5703 -9.5193 -9.5193 -8.8507 -8.8507 -3.6022 -3.6022 -2.7550 -2.7550 -2.1649 -2.1649 -2.1488 -2.1488 0.6450 0.6450 0.9066 0.9066 1.9415 1.9415 2.3766 2.3766 2.6895 2.6895 2.7453 2.7453 2.9920 2.9920 3.0557 3.0557 4.3105 4.3105 7.8691 7.8691 10.0765 10.0765 10.3700 10.3700 10.4286 10.4286 k = 0.1125 0.5000 0.1125 ( 14334 PWs) bands (ev): -14.8473 -14.8473 -12.6435 -12.6435 -12.6144 -12.6144 -10.3966 -10.3966 -10.3054 -10.3054 -10.0078 -10.0078 -9.5713 -9.5713 -9.5192 -9.5192 -8.8330 -8.8330 -3.6009 -3.6009 -2.6924 -2.6924 -2.1613 -2.1613 -2.1479 -2.1479 0.5892 0.5892 0.8306 0.8306 1.9530 1.9530 2.3941 2.3941 2.6932 2.6932 2.7417 2.7417 2.9761 2.9761 3.0376 3.0376 4.2940 4.2940 7.9034 7.9034 10.0643 10.0643 10.4032 10.4032 10.4478 10.4478 k = 0.1000 0.5000 0.1000 ( 14344 PWs) bands (ev): -14.8475 -14.8475 -12.6447 -12.6447 -12.6149 -12.6149 -10.4014 -10.4014 -10.3111 -10.3111 -10.0077 -10.0077 -9.5722 -9.5722 -9.5190 -9.5190 -8.8170 -8.8170 -3.5998 -3.5998 -2.6330 -2.6330 -2.1580 -2.1580 -2.1471 -2.1471 0.5373 0.5373 0.7605 0.7605 1.9645 1.9645 2.4116 2.4116 2.6887 2.6887 2.7456 2.7456 2.9597 2.9597 3.0229 3.0229 4.2791 4.2791 7.9343 7.9343 10.0481 10.0481 10.3815 10.3815 10.5082 10.5082 k = 0.0875 0.5000 0.0875 ( 14348 PWs) bands (ev): -14.8476 -14.8476 -12.6458 -12.6458 -12.6153 -12.6153 -10.4056 -10.4056 -10.3162 -10.3162 -10.0076 -10.0076 -9.5731 -9.5731 -9.5189 -9.5189 -8.8026 -8.8026 -3.5988 -3.5988 -2.5776 -2.5776 -2.1552 -2.1552 -2.1465 -2.1465 0.4893 0.4893 0.6971 0.6971 1.9756 1.9756 2.4288 2.4288 2.6801 2.6801 2.7524 2.7524 2.9424 2.9424 3.0123 3.0123 4.2660 4.2660 7.9617 7.9617 10.0295 10.0295 10.3619 10.3619 10.5492 10.5492 k = 0.0750 0.5000 0.0750 ( 14354 PWs) bands (ev): -14.8477 -14.8477 -12.6468 -12.6468 -12.6157 -12.6157 -10.4093 -10.4093 -10.3206 -10.3206 -10.0075 -10.0075 -9.5738 -9.5738 -9.5187 -9.5187 -8.7899 -8.7899 -3.5980 -3.5980 -2.5271 -2.5271 -2.1528 -2.1528 -2.1460 -2.1460 0.4455 0.4455 0.6415 0.6415 1.9860 1.9860 2.4455 2.4455 2.6707 2.6707 2.7593 2.7593 2.9248 2.9248 3.0053 3.0053 4.2547 4.2547 7.9855 7.9855 10.0099 10.0099 10.3447 10.3447 10.5639 10.5639 k = 0.0625 0.5000 0.0625 ( 14344 PWs) bands (ev): -14.8479 -14.8479 -12.6476 -12.6476 -12.6160 -12.6160 -10.4124 -10.4124 -10.3244 -10.3244 -10.0074 -10.0074 -9.5744 -9.5744 -9.5186 -9.5186 -8.7791 -8.7791 -3.5974 -3.5974 -2.4823 -2.4823 -2.1510 -2.1510 -2.1454 -2.1454 0.4060 0.4060 0.5943 0.5943 1.9955 1.9955 2.4614 2.4614 2.6616 2.6616 2.7652 2.7652 2.9075 2.9075 3.0013 3.0013 4.2450 4.2450 8.0057 8.0057 9.9905 9.9905 10.3303 10.3303 10.5342 10.5342 k = 0.0500 0.5000 0.0500 ( 14348 PWs) bands (ev): -14.8480 -14.8480 -12.6483 -12.6483 -12.6162 -12.6162 -10.4149 -10.4149 -10.3276 -10.3276 -10.0074 -10.0074 -9.5749 -9.5749 -9.5185 -9.5185 -8.7702 -8.7702 -3.5968 -3.5968 -2.4441 -2.4441 -2.1498 -2.1498 -2.1447 -2.1447 0.3718 0.3718 0.5560 0.5560 2.0037 2.0037 2.4758 2.4758 2.6534 2.6534 2.7699 2.7699 2.8915 2.8915 2.9995 2.9995 4.2370 4.2370 8.0222 8.0222 9.9726 9.9726 10.3185 10.3185 10.5097 10.5097 k = 0.0375 0.5000 0.0375 ( 14374 PWs) bands (ev): -14.8480 -14.8480 -12.6488 -12.6488 -12.6164 -12.6164 -10.4169 -10.4169 -10.3300 -10.3300 -10.0073 -10.0073 -9.5752 -9.5752 -9.5184 -9.5184 -8.7632 -8.7632 -3.5964 -3.5964 -2.4133 -2.4133 -2.1491 -2.1491 -2.1439 -2.1439 0.3436 0.3436 0.5265 0.5265 2.0103 2.0103 2.4883 2.4883 2.6464 2.6464 2.7736 2.7736 2.8775 2.8775 2.9990 2.9990 4.2308 4.2308 8.0351 8.0351 9.9574 9.9574 10.3093 10.3093 10.4916 10.4916 k = 0.0250 0.5000 0.0250 ( 14378 PWs) bands (ev): -14.8481 -14.8481 -12.6492 -12.6492 -12.6166 -12.6166 -10.4183 -10.4183 -10.3318 -10.3318 -10.0073 -10.0073 -9.5755 -9.5755 -9.5183 -9.5183 -8.7581 -8.7581 -3.5961 -3.5961 -2.3907 -2.3907 -2.1487 -2.1487 -2.1432 -2.1432 0.3226 0.3226 0.5056 0.5056 2.0153 2.0153 2.4981 2.4981 2.6409 2.6409 2.7764 2.7764 2.8665 2.8665 2.9991 2.9991 4.2263 4.2263 8.0443 8.0443 9.9458 9.9458 10.3028 10.3028 10.4793 10.4793 k = 0.0125 0.5000 0.0125 ( 14394 PWs) bands (ev): -14.8481 -14.8481 -12.6494 -12.6494 -12.6167 -12.6167 -10.4192 -10.4192 -10.3329 -10.3329 -10.0073 -10.0073 -9.5757 -9.5757 -9.5183 -9.5183 -8.7551 -8.7551 -3.5960 -3.5960 -2.3769 -2.3769 -2.1486 -2.1486 -2.1428 -2.1428 0.3095 0.3095 0.4932 0.4932 2.0183 2.0183 2.5044 2.5044 2.6373 2.6373 2.7782 2.7782 2.8594 2.8594 2.9993 2.9993 4.2236 4.2236 8.0498 8.0498 9.9385 9.9385 10.2989 10.2989 10.4721 10.4721 k = 0.0000 0.5000-0.0000 ( 14454 PWs) bands (ev): -14.8481 -14.8481 -12.6495 -12.6495 -12.6167 -12.6167 -10.4194 -10.4194 -10.3332 -10.3332 -10.0073 -10.0073 -9.5757 -9.5757 -9.5183 -9.5183 -8.7541 -8.7541 -3.5959 -3.5959 -2.3723 -2.3723 -2.1485 -2.1485 -2.1426 -2.1426 0.3051 0.3051 0.4891 0.4891 2.0193 2.0193 2.5066 2.5066 2.6361 2.6361 2.7789 2.7789 2.8570 2.8570 2.9995 2.9995 4.2227 4.2227 8.0516 8.0516 9.9360 9.9360 10.2976 10.2976 10.4698 10.4698 k = 0.5000 0.5000-0.0000 ( 14332 PWs) bands (ev): -14.8447 -14.8447 -12.6339 -12.6339 -12.5983 -12.5983 -10.3867 -10.3867 -10.0946 -10.0946 -10.0093 -10.0093 -9.5327 -9.5327 -9.5138 -9.5138 -9.1852 -9.1852 -3.6132 -3.6132 -3.2940 -3.2940 -2.2072 -2.2072 -2.1469 -2.1469 0.5873 0.5873 1.6842 1.6842 2.3884 2.3884 2.5062 2.5062 2.5362 2.5362 2.6735 2.6735 2.9893 2.9893 3.4644 3.4644 5.2375 5.2375 6.9295 6.9295 8.2452 8.2452 10.4131 10.4131 10.7500 10.7500 k = 0.5000 0.5000 0.0172 ( 14364 PWs) bands (ev): -14.8447 -14.8447 -12.6338 -12.6338 -12.5983 -12.5983 -10.3861 -10.3861 -10.0946 -10.0946 -10.0093 -10.0093 -9.5327 -9.5327 -9.5137 -9.5137 -9.1859 -9.1859 -3.6134 -3.6134 -3.2975 -3.2975 -2.2075 -2.2075 -2.1474 -2.1474 0.5941 0.5941 1.6852 1.6852 2.3812 2.3812 2.5147 2.5147 2.5288 2.5288 2.6816 2.6816 2.9898 2.9898 3.4645 3.4645 5.2381 5.2381 6.9278 6.9278 8.2430 8.2430 10.3963 10.3963 10.7605 10.7605 k = 0.5000 0.5000 0.0345 ( 14356 PWs) bands (ev): -14.8447 -14.8447 -12.6335 -12.6335 -12.5983 -12.5983 -10.3843 -10.3843 -10.0947 -10.0947 -10.0093 -10.0093 -9.5326 -9.5326 -9.5137 -9.5137 -9.1880 -9.1880 -3.6139 -3.6139 -3.3081 -3.3081 -2.2082 -2.2082 -2.1487 -2.1487 0.6144 0.6144 1.6882 1.6882 2.3636 2.3636 2.5103 2.5103 2.5360 2.5360 2.7021 2.7021 2.9914 2.9914 3.4649 3.4649 5.2397 5.2397 6.9227 6.9227 8.2363 8.2363 10.3512 10.3512 10.7862 10.7862 k = 0.5000 0.5000 0.0517 ( 14384 PWs) bands (ev): -14.8446 -14.8446 -12.6330 -12.6330 -12.5983 -12.5983 -10.3814 -10.3814 -10.0947 -10.0947 -10.0094 -10.0094 -9.5325 -9.5325 -9.5135 -9.5135 -9.1914 -9.1914 -3.6148 -3.6148 -3.3253 -3.3253 -2.2093 -2.2093 -2.1508 -2.1508 0.6479 0.6479 1.6933 1.6933 2.3417 2.3417 2.4865 2.4865 2.5640 2.5640 2.7289 2.7289 2.9943 2.9943 3.4655 3.4655 5.2425 5.2425 6.9143 6.9143 8.2252 8.2252 10.2874 10.2874 10.8173 10.8173 k = 0.5000 0.5000 0.0690 ( 14364 PWs) bands (ev): -14.8446 -14.8446 -12.6323 -12.6323 -12.5983 -12.5983 -10.3772 -10.3772 -10.0947 -10.0947 -10.0094 -10.0094 -9.5323 -9.5323 -9.5133 -9.5133 -9.1963 -9.1963 -3.6160 -3.6160 -3.3488 -3.3488 -2.2109 -2.2109 -2.1538 -2.1538 0.6939 0.6939 1.7002 1.7002 2.3185 2.3185 2.4607 2.4607 2.5956 2.5956 2.7584 2.7584 2.9986 2.9986 3.4664 3.4664 5.2465 5.2465 6.9026 6.9026 8.2098 8.2098 10.2112 10.2112 10.8467 10.8468 k = 0.5000 0.5000 0.0862 ( 14364 PWs) bands (ev): -14.8445 -14.8445 -12.6314 -12.6314 -12.5983 -12.5983 -10.3720 -10.3720 -10.0947 -10.0947 -10.0095 -10.0095 -9.5321 -9.5321 -9.5131 -9.5131 -9.2024 -9.2024 -3.6175 -3.6175 -3.3778 -3.3778 -2.2130 -2.2130 -2.1575 -2.1575 0.7518 0.7518 1.7091 1.7091 2.2955 2.2955 2.4345 2.4345 2.6294 2.6294 2.7886 2.7886 3.0050 3.0050 3.4675 3.4675 5.2516 5.2516 6.8877 6.8877 8.1903 8.1903 10.1261 10.1261 10.8583 10.8622 k = 0.5000 0.5000 0.1034 ( 14352 PWs) bands (ev): -14.8444 -14.8444 -12.6303 -12.6303 -12.5983 -12.5983 -10.3655 -10.3655 -10.0947 -10.0947 -10.0095 -10.0095 -9.5319 -9.5319 -9.5128 -9.5128 -9.2099 -9.2099 -3.6193 -3.6193 -3.4118 -3.4118 -2.2154 -2.2154 -2.1620 -2.1620 0.8207 0.8207 1.7196 1.7196 2.2731 2.2731 2.4086 2.4086 2.6648 2.6648 2.8179 2.8179 3.0142 3.0142 3.4688 3.4688 5.2579 5.2579 6.8698 6.8698 8.1668 8.1668 10.0341 10.0341 10.8662 10.8662 k = 0.5000 0.5000 0.1207 ( 14344 PWs) bands (ev): -14.8444 -14.8444 -12.6291 -12.6291 -12.5983 -12.5983 -10.3580 -10.3580 -10.0947 -10.0947 -10.0096 -10.0096 -9.5316 -9.5316 -9.5125 -9.5125 -9.2186 -9.2186 -3.6214 -3.6214 -3.4499 -3.4499 -2.2182 -2.2182 -2.1671 -2.1671 0.8996 0.8996 1.7317 1.7317 2.2517 2.2517 2.3833 2.3833 2.7013 2.7013 2.8450 2.8450 3.0270 3.0270 3.4705 3.4705 5.2654 5.2654 6.8490 6.8490 8.1397 8.1397 9.9361 9.9361 10.8706 10.8706 k = 0.5000 0.5000 0.1379 ( 14344 PWs) bands (ev): -14.8443 -14.8443 -12.6277 -12.6277 -12.5983 -12.5983 -10.3494 -10.3494 -10.0947 -10.0947 -10.0097 -10.0097 -9.5313 -9.5313 -9.5122 -9.5122 -9.2286 -9.2286 -3.6238 -3.6238 -3.4913 -3.4913 -2.2214 -2.2214 -2.1728 -2.1728 0.9875 0.9875 1.7453 1.7453 2.2316 2.2316 2.3590 2.3590 2.7386 2.7386 2.8684 2.8684 3.0443 3.0443 3.4724 3.4724 5.2743 5.2743 6.8255 6.8255 8.1092 8.1092 9.8326 9.8326 10.8657 10.8658 k = 0.5000 0.5000 0.1552 ( 14368 PWs) bands (ev): -14.8441 -14.8441 -12.6261 -12.6261 -12.5983 -12.5983 -10.3397 -10.3397 -10.0947 -10.0947 -10.0098 -10.0098 -9.5309 -9.5309 -9.5118 -9.5118 -9.2398 -9.2398 -3.6264 -3.6264 -3.5353 -3.5353 -2.2248 -2.2248 -2.1791 -2.1791 1.0833 1.0833 1.7602 1.7602 2.2129 2.2129 2.3358 2.3358 2.7765 2.7765 2.8875 2.8875 3.0667 3.0667 3.4746 3.4746 5.2845 5.2845 6.7994 6.7994 8.0755 8.0755 9.7240 9.7240 10.8433 10.8434 k = 0.5000 0.5000 0.1724 ( 14388 PWs) bands (ev): -14.8440 -14.8440 -12.6245 -12.6245 -12.5984 -12.5984 -10.3290 -10.3290 -10.0948 -10.0948 -10.0099 -10.0099 -9.5306 -9.5306 -9.5114 -9.5114 -9.2521 -9.2521 -3.6291 -3.6291 -3.5811 -3.5811 -2.2285 -2.2285 -2.1857 -2.1857 1.1859 1.1859 1.7762 1.7762 2.1957 2.1957 2.3137 2.3137 2.8147 2.8147 2.9022 2.9022 3.0939 3.0939 3.4771 3.4771 5.2961 5.2961 6.7711 6.7711 8.0392 8.0392 9.6105 9.6105 10.7996 10.7996 k = 0.5000 0.5000 0.1897 ( 14372 PWs) bands (ev): -14.8439 -14.8439 -12.6227 -12.6227 -12.5984 -12.5984 -10.3174 -10.3174 -10.0948 -10.0948 -10.0100 -10.0100 -9.5302 -9.5302 -9.5109 -9.5109 -9.2655 -9.2655 -3.6321 -3.6321 -3.6280 -3.6280 -2.2324 -2.2324 -2.1928 -2.1928 1.2939 1.2939 1.7931 1.7931 2.1802 2.1802 2.2928 2.2928 2.8530 2.8530 2.9133 2.9133 3.1250 3.1250 3.4800 3.4800 5.3094 5.3094 6.7407 6.7407 8.0006 8.0006 9.4921 9.4921 10.7402 10.7402 k = 0.5000 0.5000 0.2069 ( 14380 PWs) bands (ev): -14.8438 -14.8438 -12.6209 -12.6209 -12.5984 -12.5984 -10.3048 -10.3048 -10.0948 -10.0948 -10.0101 -10.0101 -9.5298 -9.5298 -9.5105 -9.5105 -9.2799 -9.2799 -3.6753 -3.6753 -3.6351 -3.6351 -2.2365 -2.2365 -2.2000 -2.2000 1.4061 1.4061 1.8106 1.8106 2.1666 2.1666 2.2732 2.2732 2.8911 2.8911 2.9217 2.9217 3.1588 3.1588 3.4832 3.4832 5.3242 5.3242 6.7085 6.7085 7.9601 7.9601 9.3690 9.3690 10.6731 10.6731 k = 0.5000 0.5000 0.2241 ( 14388 PWs) bands (ev): -14.8436 -14.8436 -12.6190 -12.6190 -12.5984 -12.5984 -10.2915 -10.2915 -10.0948 -10.0948 -10.0103 -10.0103 -9.5294 -9.5294 -9.5100 -9.5100 -9.2952 -9.2952 -3.7224 -3.7224 -3.6383 -3.6383 -2.2407 -2.2407 -2.2075 -2.2075 1.5209 1.5209 1.8287 1.8287 2.1556 2.1556 2.2549 2.2549 2.9280 2.9280 2.9288 2.9288 3.1944 3.1944 3.4869 3.4869 5.3409 5.3409 6.6749 6.6749 7.9181 7.9181 9.2415 9.2415 10.6035 10.6035 k = 0.5000 0.5000 0.2414 ( 14364 PWs) bands (ev): -14.8435 -14.8435 -12.6171 -12.6171 -12.5984 -12.5984 -10.2774 -10.2774 -10.0949 -10.0949 -10.0104 -10.0104 -9.5290 -9.5290 -9.5095 -9.5095 -9.3112 -9.3112 -3.7689 -3.7689 -3.6415 -3.6415 -2.2450 -2.2450 -2.2150 -2.2150 1.6361 1.6361 1.8469 1.8469 2.1479 2.1479 2.2380 2.2380 2.9330 2.9330 2.9659 2.9659 3.2309 3.2309 3.4909 3.4909 5.3596 5.3596 6.6402 6.6402 7.8753 7.8753 9.1098 9.1098 10.5341 10.5341 k = 0.5000 0.5000 0.2586 ( 14360 PWs) bands (ev): -14.8434 -14.8434 -12.6152 -12.6152 -12.5984 -12.5984 -10.2627 -10.2627 -10.0949 -10.0949 -10.0105 -10.0105 -9.5286 -9.5286 -9.5091 -9.5091 -9.3279 -9.3279 -3.8142 -3.8142 -3.6447 -3.6447 -2.2493 -2.2493 -2.2226 -2.2226 1.7487 1.7487 1.8651 1.8651 2.1456 2.1456 2.2224 2.2224 2.9370 2.9370 3.0020 3.0020 3.2676 3.2676 3.4955 3.4955 5.3804 5.3804 6.6046 6.6046 7.8319 7.8319 8.9743 8.9743 10.4665 10.4665 k = 0.5000 0.5000 0.2759 ( 14376 PWs) bands (ev): -14.8432 -14.8432 -12.6133 -12.6133 -12.5985 -12.5985 -10.2474 -10.2474 -10.0949 -10.0949 -10.0106 -10.0106 -9.5282 -9.5282 -9.5086 -9.5086 -9.3451 -9.3451 -3.8579 -3.8579 -3.6479 -3.6479 -2.2535 -2.2535 -2.2300 -2.2300 1.8525 1.8525 1.8831 1.8831 2.1536 2.1536 2.2082 2.2082 2.9403 2.9403 3.0368 3.0368 3.3040 3.3040 3.5005 3.5005 5.4035 5.4035 6.5686 6.5686 7.7887 7.7887 8.8356 8.8356 10.4015 10.4015 k = 0.5000 0.5000 0.2931 ( 14372 PWs) bands (ev): -14.8431 -14.8431 -12.6114 -12.6114 -12.5985 -12.5985 -10.2317 -10.2317 -10.0949 -10.0949 -10.0108 -10.0108 -9.5279 -9.5279 -9.5081 -9.5081 -9.3627 -9.3627 -3.8996 -3.8996 -3.6510 -3.6510 -2.2577 -2.2577 -2.2373 -2.2373 1.9005 1.9005 1.9358 1.9358 2.1824 2.1824 2.1953 2.1953 2.9431 2.9431 3.0701 3.0701 3.3397 3.3397 3.5062 3.5062 5.4291 5.4291 6.5326 6.5326 7.7459 7.7459 8.6945 8.6945 10.3397 10.3397 k = 0.5000 0.5000 0.3103 ( 14380 PWs) bands (ev): -14.8430 -14.8430 -12.6096 -12.6096 -12.5985 -12.5985 -10.2158 -10.2158 -10.0950 -10.0950 -10.0109 -10.0109 -9.5276 -9.5276 -9.5076 -9.5076 -9.3805 -9.3805 -3.9390 -3.9390 -3.6540 -3.6540 -2.2617 -2.2617 -2.2443 -2.2443 1.9172 1.9172 1.9859 1.9859 2.1839 2.1839 2.2433 2.2433 2.9455 2.9455 3.1016 3.1016 3.3742 3.3742 3.5125 3.5125 5.4574 5.4574 6.4968 6.4968 7.7043 7.7043 8.5519 8.5519 10.2817 10.2817 k = 0.5000 0.5000 0.3276 ( 14372 PWs) bands (ev): -14.8428 -14.8428 -12.6079 -12.6079 -12.5985 -12.5985 -10.1998 -10.1998 -10.0950 -10.0950 -10.0110 -10.0110 -9.5274 -9.5274 -9.5072 -9.5072 -9.3982 -9.3982 -3.9758 -3.9758 -3.6570 -3.6570 -2.2656 -2.2656 -2.2509 -2.2509 1.9329 1.9329 2.0076 2.0076 2.1738 2.1738 2.3300 2.3300 2.9475 2.9475 3.1309 3.1309 3.4071 3.4071 3.5194 3.5194 5.4886 5.4886 6.4616 6.4616 7.6642 7.6642 8.4091 8.4091 10.2277 10.2277 k = 0.5000 0.5000 0.3448 ( 14388 PWs) bands (ev): -14.8427 -14.8427 -12.6063 -12.6063 -12.5985 -12.5985 -10.1840 -10.1840 -10.0950 -10.0950 -10.0111 -10.0111 -9.5272 -9.5272 -9.5068 -9.5068 -9.4157 -9.4157 -4.0097 -4.0097 -3.6597 -3.6597 -2.2692 -2.2692 -2.2572 -2.2572 1.9474 1.9474 2.0152 2.0152 2.1652 2.1652 2.4268 2.4268 2.9493 2.9493 3.1577 3.1577 3.4382 3.4382 3.5269 3.5269 5.5228 5.5228 6.4274 6.4274 7.6262 7.6262 8.2674 8.2674 10.1781 10.1781 k = 0.5000 0.5000 0.3621 ( 14396 PWs) bands (ev): -14.8426 -14.8426 -12.6048 -12.6048 -12.5985 -12.5985 -10.1685 -10.1685 -10.0950 -10.0950 -10.0112 -10.0112 -9.5272 -9.5272 -9.5064 -9.5064 -9.4325 -9.4325 -4.0406 -4.0406 -3.6622 -3.6622 -2.2726 -2.2726 -2.2630 -2.2630 1.9605 1.9605 2.0169 2.0169 2.1580 2.1580 2.5240 2.5240 2.9508 2.9508 3.1820 3.1820 3.4670 3.4670 3.5349 3.5349 5.5599 5.5599 6.3945 6.3945 7.5906 7.5906 8.1286 8.1286 10.1331 10.1331 k = 0.5000 0.5000 0.3793 ( 14388 PWs) bands (ev): -14.8425 -14.8425 -12.6034 -12.6034 -12.5985 -12.5985 -10.1537 -10.1537 -10.0950 -10.0950 -10.0113 -10.0113 -9.5273 -9.5273 -9.5060 -9.5060 -9.4485 -9.4485 -4.0682 -4.0682 -3.6646 -3.6646 -2.2756 -2.2756 -2.2682 -2.2682 1.9720 1.9720 2.0161 2.0161 2.1522 2.1522 2.6165 2.6165 2.9522 2.9522 3.2034 3.2034 3.4934 3.4934 3.5434 3.5434 5.5996 5.5996 6.3633 6.3633 7.5581 7.5581 7.9948 7.9948 10.0930 10.0930 k = 0.5000 0.5000 0.3966 ( 14392 PWs) bands (ev): -14.8424 -14.8424 -12.6022 -12.6022 -12.5986 -12.5986 -10.1398 -10.1398 -10.0950 -10.0950 -10.0114 -10.0114 -9.5276 -9.5276 -9.5057 -9.5057 -9.4631 -9.4631 -4.0925 -4.0925 -3.6666 -3.6666 -2.2784 -2.2784 -2.2729 -2.2729 1.9818 1.9818 2.0143 2.0143 2.1477 2.1477 2.7013 2.7013 2.9533 2.9533 3.2219 3.2219 3.5169 3.5169 3.5520 3.5520 5.6414 5.6414 6.3340 6.3340 7.5290 7.5290 7.8683 7.8683 10.0578 10.0578 k = 0.5000 0.5000 0.4138 ( 14424 PWs) bands (ev): -14.8423 -14.8423 -12.6011 -12.6011 -12.5986 -12.5986 -10.1273 -10.1273 -10.0951 -10.0951 -10.0114 -10.0114 -9.5282 -9.5282 -9.5055 -9.5055 -9.4761 -9.4761 -4.1132 -4.1132 -3.6684 -3.6684 -2.2807 -2.2807 -2.2769 -2.2769 1.9898 1.9898 2.0124 2.0124 2.1445 2.1445 2.7762 2.7762 2.9543 2.9543 3.2374 3.2374 3.5372 3.5372 3.5605 3.5605 5.6843 5.6843 6.3069 6.3069 7.5036 7.5036 7.7519 7.7519 10.0278 10.0278 k = 0.5000 0.5000 0.4310 ( 14408 PWs) bands (ev): -14.8423 -14.8423 -12.6002 -12.6002 -12.5986 -12.5986 -10.1163 -10.1163 -10.0951 -10.0951 -10.0115 -10.0115 -9.5292 -9.5292 -9.5052 -9.5052 -9.4869 -9.4869 -4.1303 -4.1303 -3.6699 -3.6699 -2.2827 -2.2827 -2.2802 -2.2802 1.9962 1.9962 2.0105 2.0105 2.1422 2.1422 2.8396 2.8396 2.9551 2.9551 3.2500 3.2500 3.5543 3.5543 3.5685 3.5685 5.7264 5.7264 6.2823 6.2823 7.4824 7.4824 7.6490 7.6490 10.0031 10.0031 k = 0.5000 0.5000 0.4483 ( 14384 PWs) bands (ev): -14.8422 -14.8422 -12.5995 -12.5995 -12.5986 -12.5986 -10.1073 -10.1073 -10.0951 -10.0951 -10.0116 -10.0116 -9.5306 -9.5306 -9.5051 -9.5051 -9.4951 -9.4951 -4.1437 -4.1437 -3.6711 -3.6711 -2.2843 -2.2843 -2.2829 -2.2829 2.0009 2.0009 2.0089 2.0089 2.1408 2.1408 2.8901 2.8901 2.9557 2.9557 3.2596 3.2596 3.5678 3.5678 3.5754 3.5754 5.7653 5.7653 6.2610 6.2610 7.4655 7.4655 7.5631 7.5631 9.9837 9.9837 k = 0.5000 0.5000 0.4655 ( 14384 PWs) bands (ev): -14.8422 -14.8422 -12.5990 -12.5990 -12.5986 -12.5986 -10.1006 -10.1006 -10.0951 -10.0951 -10.0116 -10.0116 -9.5322 -9.5322 -9.5049 -9.5049 -9.5007 -9.5007 -4.1533 -4.1533 -3.6719 -3.6719 -2.2854 -2.2854 -2.2848 -2.2848 2.0042 2.0042 2.0076 2.0076 2.1400 2.1400 2.9268 2.9268 2.9561 2.9561 3.2665 3.2665 3.5775 3.5775 3.5808 3.5808 5.7977 5.7977 6.2438 6.2438 7.4533 7.4533 7.4981 7.4981 9.9698 9.9698 k = 0.5000 0.5000 0.4828 ( 14400 PWs) bands (ev): -14.8422 -14.8422 -12.5987 -12.5987 -12.5986 -12.5986 -10.0965 -10.0965 -10.0951 -10.0951 -10.0116 -10.0116 -9.5335 -9.5335 -9.5048 -9.5048 -9.5038 -9.5038 -4.1591 -4.1591 -3.6725 -3.6725 -2.2861 -2.2861 -2.2859 -2.2859 2.0060 2.0060 2.0069 2.0069 2.1396 2.1396 2.9490 2.9490 2.9564 2.9564 3.2706 3.2706 3.5834 3.5834 3.5842 3.5842 5.8195 5.8195 6.2323 6.2323 7.4459 7.4459 7.4573 7.4573 9.9615 9.9615 k = 0.5000 0.5000 0.5000 ( 14400 PWs) bands (ev): -14.8421 -14.8421 -12.5986 -12.5986 -12.5986 -12.5986 -10.0951 -10.0951 -10.0951 -10.0951 -10.0116 -10.0116 -9.5340 -9.5340 -9.5048 -9.5048 -9.5048 -9.5048 -4.1610 -4.1610 -3.6726 -3.6726 -2.2863 -2.2863 -2.2863 -2.2863 2.0067 2.0067 2.0067 2.0067 2.1395 2.1395 2.9565 2.9565 2.9565 2.9565 3.2719 3.2719 3.5854 3.5854 3.5854 3.5854 5.8273 5.8273 6.2283 6.2283 7.4434 7.4434 7.4434 7.4434 9.9587 9.9587 Writing output data file CsPbBr3.save init_run : 1.52s CPU 0.91s WALL ( 1 calls) electrons : 395.07s CPU 332.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.20s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 395.06s CPU 332.01s 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 : 0.62s CPU 0.32s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.43s WALL ( 222 calls) cegterg : 347.10s CPU 304.65s WALL ( 456 calls) Called by sum_band: Called by *egterg: h_psi : 215.91s CPU 165.50s WALL ( 6875 calls) s_psi : 5.04s CPU 3.87s WALL ( 6875 calls) g_psi : 0.44s CPU 0.31s WALL ( 6197 calls) cdiaghg : 129.26s CPU 123.65s WALL ( 6419 calls) cegterg:over : 14.13s CPU 12.89s WALL ( 6197 calls) cegterg:upda : 10.75s CPU 9.65s WALL ( 6197 calls) cegterg:last : 4.48s CPU 4.47s WALL ( 902 calls) cdiaghg:chol : 4.38s CPU 4.39s WALL ( 6419 calls) cdiaghg:inve : 2.43s CPU 2.43s WALL ( 6419 calls) cdiaghg:para : 8.01s CPU 8.04s WALL ( 12838 calls) Called by h_psi: h_psi:vloc : 197.36s CPU 150.77s WALL ( 6875 calls) h_psi:vnl : 18.24s CPU 14.43s WALL ( 6875 calls) add_vuspsi : 10.58s CPU 8.01s WALL ( 6875 calls) General routines calbec : 7.62s CPU 6.39s WALL ( 6875 calls) fft : 0.09s CPU 0.05s WALL ( 15 calls) fftw : 191.99s CPU 146.53s WALL ( 591972 calls) davcio : 0.24s CPU 1.02s WALL ( 444 calls) Parallel routines fft_scatter : 152.53s CPU 122.43s WALL ( 591987 calls) PWSCF : 7m26.26s CPU 6m49.11s WALL This run was terminated on: 21:42:36 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=