Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsGeBr3.save/ 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 20 2786 2786 414 Max 73 73 21 2793 2793 417 Sum 2601 2601 741 100377 100377 14939 bravais-lattice index = 14 lattice parameter (alat) = 10.1289 a.u. unit-cell volume = 1039.1802 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 10.128931 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ge 4.00 72.64000 Ge( 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= 231 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 2) = ( 0.0000000 0.0166667 -0.0000000), wk = 0.0043290 k( 3) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0043290 k( 4) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0043290 k( 5) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0043290 k( 6) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0043290 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0043290 k( 8) = ( 0.0000000 0.1166667 -0.0000000), wk = 0.0043290 k( 9) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0043290 k( 10) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0043290 k( 11) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0043290 k( 12) = ( 0.0000000 0.1833333 -0.0000000), wk = 0.0043290 k( 13) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0043290 k( 14) = ( 0.0000000 0.2166667 -0.0000000), wk = 0.0043290 k( 15) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0043290 k( 16) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0043290 k( 17) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0043290 k( 18) = ( 0.0000000 0.2833333 -0.0000000), wk = 0.0043290 k( 19) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0043290 k( 20) = ( 0.0000000 0.3166667 -0.0000000), wk = 0.0043290 k( 21) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0043290 k( 22) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0043290 k( 23) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0043290 k( 24) = ( 0.0000000 0.3833333 -0.0000000), wk = 0.0043290 k( 25) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0043290 k( 26) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0043290 k( 27) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0043290 k( 28) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0043290 k( 29) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0043290 k( 30) = ( 0.0000000 0.4833333 -0.0000000), wk = 0.0043290 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043290 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043290 k( 33) = ( 0.0166667 0.5000000 -0.0000000), wk = 0.0043290 k( 34) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0043290 k( 35) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0043290 k( 36) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0043290 k( 37) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0043290 k( 38) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0043290 k( 39) = ( 0.1166667 0.5000000 -0.0000000), wk = 0.0043290 k( 40) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0043290 k( 41) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0043290 k( 42) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0043290 k( 43) = ( 0.1833333 0.5000000 -0.0000000), wk = 0.0043290 k( 44) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0043290 k( 45) = ( 0.2166667 0.5000000 -0.0000000), wk = 0.0043290 k( 46) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0043290 k( 47) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0043290 k( 48) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0043290 k( 49) = ( 0.2833333 0.5000000 -0.0000000), wk = 0.0043290 k( 50) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0043290 k( 51) = ( 0.3166667 0.5000000 -0.0000000), wk = 0.0043290 k( 52) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0043290 k( 53) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0043290 k( 54) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0043290 k( 55) = ( 0.3833333 0.5000000 -0.0000000), wk = 0.0043290 k( 56) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0043290 k( 57) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0043290 k( 58) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0043290 k( 59) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0043290 k( 60) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0043290 k( 61) = ( 0.4833333 0.5000000 -0.0000000), wk = 0.0043290 k( 62) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043290 k( 63) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043290 k( 64) = ( 0.4880952 0.4880952 -0.0000000), wk = 0.0043290 k( 65) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0043290 k( 66) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0043290 k( 67) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0043290 k( 68) = ( 0.4404762 0.4404762 -0.0000000), wk = 0.0043290 k( 69) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0043290 k( 70) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0043290 k( 71) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0043290 k( 72) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0043290 k( 73) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0043290 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0043290 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0043290 k( 76) = ( 0.3452381 0.3452381 -0.0000000), wk = 0.0043290 k( 77) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0043290 k( 78) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0043290 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0043290 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0043290 k( 81) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0043290 k( 82) = ( 0.2738095 0.2738095 -0.0000000), wk = 0.0043290 k( 83) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0043290 k( 84) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0043290 k( 85) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0043290 k( 86) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0043290 k( 87) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0043290 k( 88) = ( 0.2023810 0.2023809 -0.0000000), wk = 0.0043290 k( 89) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0043290 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0043290 k( 91) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0043290 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0043290 k( 93) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0043290 k( 94) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0043290 k( 95) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0043290 k( 96) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0043290 k( 97) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0043290 k( 98) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0043290 k( 99) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0043290 k( 100) = ( 0.0595238 0.0595238 -0.0000000), wk = 0.0043290 k( 101) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0043290 k( 102) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0043290 k( 103) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0043290 k( 104) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0043290 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 107) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0043290 k( 108) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0043290 k( 109) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0043290 k( 110) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0043290 k( 111) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0043290 k( 112) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0043290 k( 113) = ( 0.0686275 0.0686275 0.0686274), wk = 0.0043290 k( 114) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0043290 k( 115) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0043290 k( 116) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0043290 k( 117) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0043290 k( 118) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0043290 k( 119) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0043290 k( 120) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0043290 k( 121) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0043290 k( 122) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0043290 k( 123) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0043290 k( 124) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0043290 k( 125) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0043290 k( 126) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0043290 k( 127) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0043290 k( 128) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0043290 k( 129) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0043290 k( 130) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0043290 k( 131) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0043290 k( 132) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0043290 k( 133) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0043290 k( 134) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0043290 k( 135) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0043290 k( 136) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0043290 k( 137) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0043290 k( 138) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0043290 k( 139) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0043290 k( 140) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0043290 k( 141) = ( 0.3431373 0.3431372 0.3431372), wk = 0.0043290 k( 142) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0043290 k( 143) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0043290 k( 144) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0043290 k( 145) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0043290 k( 146) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0043290 k( 147) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0043290 k( 148) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0043290 k( 149) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0043290 k( 150) = ( 0.4313726 0.4313725 0.4313725), wk = 0.0043290 k( 151) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0043290 k( 152) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0043290 k( 153) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0043290 k( 154) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0043290 k( 155) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0043290 k( 156) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0043290 k( 157) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 k( 158) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 k( 159) = ( 0.4880952 0.5000000 0.4880952), wk = 0.0043290 k( 160) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0043290 k( 161) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0043290 k( 162) = ( 0.4523810 0.5000000 0.4523809), wk = 0.0043290 k( 163) = ( 0.4404762 0.5000000 0.4404762), wk = 0.0043290 k( 164) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0043290 k( 165) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0043290 k( 166) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0043290 k( 167) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0043290 k( 168) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0043290 k( 169) = ( 0.3690476 0.5000000 0.3690476), wk = 0.0043290 k( 170) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0043290 k( 171) = ( 0.3452381 0.5000000 0.3452381), wk = 0.0043290 k( 172) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0043290 k( 173) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0043290 k( 174) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0043290 k( 175) = ( 0.2976190 0.5000000 0.2976190), wk = 0.0043290 k( 176) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0043290 k( 177) = ( 0.2738095 0.5000000 0.2738095), wk = 0.0043290 k( 178) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0043290 k( 179) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0043290 k( 180) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0043290 k( 181) = ( 0.2261905 0.5000000 0.2261905), wk = 0.0043290 k( 182) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0043290 k( 183) = ( 0.2023810 0.5000000 0.2023809), wk = 0.0043290 k( 184) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0043290 k( 185) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0043290 k( 186) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0043290 k( 187) = ( 0.1547619 0.5000000 0.1547619), wk = 0.0043290 k( 188) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0043290 k( 189) = ( 0.1309524 0.5000000 0.1309524), wk = 0.0043290 k( 190) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0043290 k( 191) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0043290 k( 192) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0043290 k( 193) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0043290 k( 194) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0043290 k( 195) = ( 0.0595238 0.5000000 0.0595238), wk = 0.0043290 k( 196) = ( 0.0476191 0.5000000 0.0476190), wk = 0.0043290 k( 197) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0043290 k( 198) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0043290 k( 199) = ( 0.0119048 0.5000000 0.0119048), wk = 0.0043290 k( 200) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043290 k( 201) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043290 k( 202) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0043290 k( 203) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0043290 k( 204) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0043290 k( 205) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0043290 k( 206) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0043290 k( 207) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0043290 k( 208) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0043290 k( 209) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0043290 k( 210) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0043290 k( 211) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0043290 k( 212) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0043290 k( 213) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0043290 k( 214) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0043290 k( 215) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0043290 k( 216) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0043290 k( 217) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0043290 k( 218) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0043290 k( 219) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0043290 k( 220) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0043290 k( 221) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0043290 k( 222) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0043290 k( 223) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0043290 k( 224) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0043290 k( 225) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0043290 k( 226) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0043290 k( 227) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0043290 k( 228) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0043290 k( 229) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0043290 k( 230) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0043290 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 2) = ( 0.0000000 0.0166667 0.0000000), wk = 0.0043290 k( 3) = ( 0.0000000 0.0333333 0.0000000), wk = 0.0043290 k( 4) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0043290 k( 5) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0043290 k( 6) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0043290 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0043290 k( 8) = ( 0.0000000 0.1166667 0.0000000), wk = 0.0043290 k( 9) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0043290 k( 10) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0043290 k( 11) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0043290 k( 12) = ( 0.0000000 0.1833333 0.0000000), wk = 0.0043290 k( 13) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0043290 k( 14) = ( 0.0000000 0.2166667 0.0000000), wk = 0.0043290 k( 15) = ( 0.0000000 0.2333333 0.0000000), wk = 0.0043290 k( 16) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0043290 k( 17) = ( 0.0000000 0.2666667 0.0000000), wk = 0.0043290 k( 18) = ( 0.0000000 0.2833333 0.0000000), wk = 0.0043290 k( 19) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0043290 k( 20) = ( 0.0000000 0.3166667 0.0000000), wk = 0.0043290 k( 21) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0043290 k( 22) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0043290 k( 23) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0043290 k( 24) = ( 0.0000000 0.3833333 0.0000000), wk = 0.0043290 k( 25) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0043290 k( 26) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0043290 k( 27) = ( 0.0000000 0.4333333 0.0000000), wk = 0.0043290 k( 28) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0043290 k( 29) = ( 0.0000000 0.4666667 0.0000000), wk = 0.0043290 k( 30) = ( 0.0000000 0.4833333 0.0000000), wk = 0.0043290 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043290 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043290 k( 33) = ( 0.0166667 0.5000000 0.0000000), wk = 0.0043290 k( 34) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0043290 k( 35) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0043290 k( 36) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0043290 k( 37) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0043290 k( 38) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0043290 k( 39) = ( 0.1166667 0.5000000 0.0000000), wk = 0.0043290 k( 40) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0043290 k( 41) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0043290 k( 42) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0043290 k( 43) = ( 0.1833333 0.5000000 0.0000000), wk = 0.0043290 k( 44) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0043290 k( 45) = ( 0.2166667 0.5000000 0.0000000), wk = 0.0043290 k( 46) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0043290 k( 47) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0043290 k( 48) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0043290 k( 49) = ( 0.2833333 0.5000000 -0.0000000), wk = 0.0043290 k( 50) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0043290 k( 51) = ( 0.3166667 0.5000000 0.0000000), wk = 0.0043290 k( 52) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0043290 k( 53) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0043290 k( 54) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0043290 k( 55) = ( 0.3833333 0.5000000 0.0000000), wk = 0.0043290 k( 56) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0043290 k( 57) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0043290 k( 58) = ( 0.4333333 0.5000000 0.0000000), wk = 0.0043290 k( 59) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0043290 k( 60) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0043290 k( 61) = ( 0.4833333 0.5000000 0.0000000), wk = 0.0043290 k( 62) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043290 k( 63) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043290 k( 64) = ( 0.4880952 0.4880952 0.0000000), wk = 0.0043290 k( 65) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0043290 k( 66) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0043290 k( 67) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0043290 k( 68) = ( 0.4404762 0.4404762 0.0000000), wk = 0.0043290 k( 69) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0043290 k( 70) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0043290 k( 71) = ( 0.4047619 0.4047619 0.0000000), wk = 0.0043290 k( 72) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0043290 k( 73) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0043290 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0043290 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0043290 k( 76) = ( 0.3452381 0.3452381 0.0000000), wk = 0.0043290 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0043290 k( 78) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0043290 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0043290 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0043290 k( 81) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0043290 k( 82) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0043290 k( 83) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0043290 k( 84) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0043290 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0043290 k( 86) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0043290 k( 87) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0043290 k( 88) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0043290 k( 89) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0043290 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0043290 k( 91) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0043290 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0043290 k( 93) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0043290 k( 94) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0043290 k( 95) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0043290 k( 96) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0043290 k( 97) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0043290 k( 98) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0043290 k( 99) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0043290 k( 100) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0043290 k( 101) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0043290 k( 102) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0043290 k( 103) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0043290 k( 104) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0043290 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043290 k( 107) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0043290 k( 108) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0043290 k( 109) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0043290 k( 110) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0043290 k( 111) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0043290 k( 112) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0043290 k( 113) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0043290 k( 114) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0043290 k( 115) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0043290 k( 116) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0043290 k( 117) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0043290 k( 118) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0043290 k( 119) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0043290 k( 120) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0043290 k( 121) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0043290 k( 122) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0043290 k( 123) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0043290 k( 124) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0043290 k( 125) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0043290 k( 126) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0043290 k( 127) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0043290 k( 128) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0043290 k( 129) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0043290 k( 130) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0043290 k( 131) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0043290 k( 132) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0043290 k( 133) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0043290 k( 134) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0043290 k( 135) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0043290 k( 136) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0043290 k( 137) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0043290 k( 138) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0043290 k( 139) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0043290 k( 140) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0043290 k( 141) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0043290 k( 142) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0043290 k( 143) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0043290 k( 144) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0043290 k( 145) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0043290 k( 146) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0043290 k( 147) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0043290 k( 148) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0043290 k( 149) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0043290 k( 150) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0043290 k( 151) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0043290 k( 152) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0043290 k( 153) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0043290 k( 154) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0043290 k( 155) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0043290 k( 156) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0043290 k( 157) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 k( 158) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 k( 159) = ( 0.4880952 0.5000000 0.4880952), wk = 0.0043290 k( 160) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0043290 k( 161) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0043290 k( 162) = ( 0.4523810 0.5000000 0.4523810), wk = 0.0043290 k( 163) = ( 0.4404762 0.5000000 0.4404762), wk = 0.0043290 k( 164) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0043290 k( 165) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0043290 k( 166) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0043290 k( 167) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0043290 k( 168) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0043290 k( 169) = ( 0.3690476 0.5000000 0.3690476), wk = 0.0043290 k( 170) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0043290 k( 171) = ( 0.3452381 0.5000000 0.3452381), wk = 0.0043290 k( 172) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0043290 k( 173) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0043290 k( 174) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0043290 k( 175) = ( 0.2976190 0.5000000 0.2976190), wk = 0.0043290 k( 176) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0043290 k( 177) = ( 0.2738095 0.5000000 0.2738095), wk = 0.0043290 k( 178) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0043290 k( 179) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0043290 k( 180) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0043290 k( 181) = ( 0.2261905 0.5000000 0.2261905), wk = 0.0043290 k( 182) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0043290 k( 183) = ( 0.2023810 0.5000000 0.2023810), wk = 0.0043290 k( 184) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0043290 k( 185) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0043290 k( 186) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0043290 k( 187) = ( 0.1547619 0.5000000 0.1547619), wk = 0.0043290 k( 188) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0043290 k( 189) = ( 0.1309524 0.5000000 0.1309524), wk = 0.0043290 k( 190) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0043290 k( 191) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0043290 k( 192) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0043290 k( 193) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0043290 k( 194) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0043290 k( 195) = ( 0.0595238 0.5000000 0.0595238), wk = 0.0043290 k( 196) = ( 0.0476191 0.5000000 0.0476191), wk = 0.0043290 k( 197) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0043290 k( 198) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0043290 k( 199) = ( 0.0119048 0.5000000 0.0119048), wk = 0.0043290 k( 200) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043290 k( 201) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043290 k( 202) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0043290 k( 203) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0043290 k( 204) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0043290 k( 205) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0043290 k( 206) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0043290 k( 207) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0043290 k( 208) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0043290 k( 209) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0043290 k( 210) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0043290 k( 211) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0043290 k( 212) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0043290 k( 213) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0043290 k( 214) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0043290 k( 215) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0043290 k( 216) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0043290 k( 217) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0043290 k( 218) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0043290 k( 219) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0043290 k( 220) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0043290 k( 221) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0043290 k( 222) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0043290 k( 223) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0043290 k( 224) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0043290 k( 225) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0043290 k( 226) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0043290 k( 227) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0043290 k( 228) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0043290 k( 229) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0043290 k( 230) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0043290 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043290 Dense grid: 100377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 704, 42) NL pseudopotentials 0.63 Mb ( 352, 118) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2788) G-vector shells 0.00 Mb ( 541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 704, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.15 Mb ( 118, 2, 42) The potential is recalculated from file : ./CsGeBr3.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 5.5 secs Computing kpt #: 3 total cpu time spent up to now is 6.3 secs Computing kpt #: 4 total cpu time spent up to now is 7.1 secs Computing kpt #: 5 total cpu time spent up to now is 7.9 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.4 secs Computing kpt #: 8 total cpu time spent up to now is 10.2 secs Computing kpt #: 9 total cpu time spent up to now is 11.0 secs Computing kpt #: 10 total cpu time spent up to now is 11.8 secs Computing kpt #: 11 total cpu time spent up to now is 12.6 secs Computing kpt #: 12 total cpu time spent up to now is 13.4 secs Computing kpt #: 13 total cpu time spent up to now is 14.2 secs Computing kpt #: 14 total cpu time spent up to now is 15.0 secs Computing kpt #: 15 total cpu time spent up to now is 15.8 secs Computing kpt #: 16 total cpu time spent up to now is 16.5 secs Computing kpt #: 17 total cpu time spent up to now is 17.3 secs Computing kpt #: 18 total cpu time spent up to now is 18.0 secs Computing kpt #: 19 total cpu time spent up to now is 18.8 secs Computing kpt #: 20 total cpu time spent up to now is 19.6 secs Computing kpt #: 21 total cpu time spent up to now is 20.4 secs Computing kpt #: 22 total cpu time spent up to now is 21.1 secs Computing kpt #: 23 total cpu time spent up to now is 21.9 secs Computing kpt #: 24 total cpu time spent up to now is 22.7 secs Computing kpt #: 25 total cpu time spent up to now is 23.5 secs Computing kpt #: 26 total cpu time spent up to now is 24.3 secs Computing kpt #: 27 total cpu time spent up to now is 25.1 secs Computing kpt #: 28 total cpu time spent up to now is 25.9 secs Computing kpt #: 29 total cpu time spent up to now is 26.8 secs Computing kpt #: 30 total cpu time spent up to now is 27.6 secs Computing kpt #: 31 total cpu time spent up to now is 28.4 secs Computing kpt #: 32 total cpu time spent up to now is 29.2 secs Computing kpt #: 33 total cpu time spent up to now is 30.1 secs Computing kpt #: 34 total cpu time spent up to now is 30.9 secs Computing kpt #: 35 total cpu time spent up to now is 31.7 secs Computing kpt #: 36 total cpu time spent up to now is 32.6 secs Computing kpt #: 37 total cpu time spent up to now is 33.6 secs Computing kpt #: 38 total cpu time spent up to now is 34.9 secs Computing kpt #: 39 total cpu time spent up to now is 35.6 secs Computing kpt #: 40 total cpu time spent up to now is 36.4 secs Computing kpt #: 41 total cpu time spent up to now is 37.1 secs Computing kpt #: 42 total cpu time spent up to now is 38.0 secs Computing kpt #: 43 total cpu time spent up to now is 38.8 secs Computing kpt #: 44 total cpu time spent up to now is 39.6 secs Computing kpt #: 45 total cpu time spent up to now is 40.3 secs Computing kpt #: 46 total cpu time spent up to now is 41.1 secs Computing kpt #: 47 total cpu time spent up to now is 41.9 secs Computing kpt #: 48 total cpu time spent up to now is 42.7 secs Computing kpt #: 49 total cpu time spent up to now is 43.6 secs Computing kpt #: 50 total cpu time spent up to now is 44.4 secs Computing kpt #: 51 total cpu time spent up to now is 45.4 secs Computing kpt #: 52 total cpu time spent up to now is 46.1 secs Computing kpt #: 53 total cpu time spent up to now is 46.9 secs Computing kpt #: 54 total cpu time spent up to now is 47.7 secs Computing kpt #: 55 total cpu time spent up to now is 48.4 secs Computing kpt #: 56 total cpu time spent up to now is 49.1 secs Computing kpt #: 57 total cpu time spent up to now is 49.8 secs Computing kpt #: 58 total cpu time spent up to now is 50.5 secs Computing kpt #: 59 total cpu time spent up to now is 51.2 secs Computing kpt #: 60 total cpu time spent up to now is 51.9 secs Computing kpt #: 61 total cpu time spent up to now is 52.6 secs Computing kpt #: 62 total cpu time spent up to now is 53.2 secs Computing kpt #: 63 total cpu time spent up to now is 53.9 secs Computing kpt #: 64 total cpu time spent up to now is 54.6 secs Computing kpt #: 65 total cpu time spent up to now is 55.3 secs Computing kpt #: 66 total cpu time spent up to now is 56.1 secs Computing kpt #: 67 total cpu time spent up to now is 56.8 secs Computing kpt #: 68 total cpu time spent up to now is 57.5 secs Computing kpt #: 69 total cpu time spent up to now is 58.3 secs Computing kpt #: 70 total cpu time spent up to now is 59.0 secs Computing kpt #: 71 total cpu time spent up to now is 59.8 secs Computing kpt #: 72 total cpu time spent up to now is 60.5 secs Computing kpt #: 73 total cpu time spent up to now is 61.3 secs Computing kpt #: 74 total cpu time spent up to now is 62.0 secs Computing kpt #: 75 total cpu time spent up to now is 62.8 secs Computing kpt #: 76 total cpu time spent up to now is 63.5 secs Computing kpt #: 77 total cpu time spent up to now is 64.3 secs Computing kpt #: 78 total cpu time spent up to now is 65.0 secs Computing kpt #: 79 total cpu time spent up to now is 65.8 secs Computing kpt #: 80 total cpu time spent up to now is 66.6 secs Computing kpt #: 81 total cpu time spent up to now is 67.4 secs Computing kpt #: 82 total cpu time spent up to now is 68.3 secs Computing kpt #: 83 total cpu time spent up to now is 69.1 secs Computing kpt #: 84 total cpu time spent up to now is 69.9 secs Computing kpt #: 85 total cpu time spent up to now is 70.8 secs Computing kpt #: 86 total cpu time spent up to now is 71.6 secs Computing kpt #: 87 total cpu time spent up to now is 72.5 secs Computing kpt #: 88 total cpu time spent up to now is 73.3 secs Computing kpt #: 89 total cpu time spent up to now is 74.1 secs Computing kpt #: 90 total cpu time spent up to now is 74.9 secs Computing kpt #: 91 total cpu time spent up to now is 76.0 secs Computing kpt #: 92 total cpu time spent up to now is 77.0 secs Computing kpt #: 93 total cpu time spent up to now is 78.1 secs Computing kpt #: 94 total cpu time spent up to now is 79.2 secs Computing kpt #: 95 total cpu time spent up to now is 80.2 secs Computing kpt #: 96 total cpu time spent up to now is 81.3 secs Computing kpt #: 97 total cpu time spent up to now is 82.1 secs Computing kpt #: 98 total cpu time spent up to now is 83.1 secs Computing kpt #: 99 total cpu time spent up to now is 83.8 secs Computing kpt #: 100 total cpu time spent up to now is 84.6 secs Computing kpt #: 101 total cpu time spent up to now is 85.6 secs Computing kpt #: 102 total cpu time spent up to now is 86.6 secs Computing kpt #: 103 total cpu time spent up to now is 87.4 secs Computing kpt #: 104 total cpu time spent up to now is 88.2 secs Computing kpt #: 105 total cpu time spent up to now is 89.0 secs Computing kpt #: 106 total cpu time spent up to now is 89.7 secs Computing kpt #: 107 total cpu time spent up to now is 90.5 secs Computing kpt #: 108 total cpu time spent up to now is 91.3 secs Computing kpt #: 109 total cpu time spent up to now is 92.1 secs Computing kpt #: 110 total cpu time spent up to now is 92.8 secs Computing kpt #: 111 total cpu time spent up to now is 93.6 secs Computing kpt #: 112 total cpu time spent up to now is 94.4 secs Computing kpt #: 113 total cpu time spent up to now is 95.2 secs Computing kpt #: 114 total cpu time spent up to now is 95.9 secs Computing kpt #: 115 total cpu time spent up to now is 96.7 secs Computing kpt #: 116 total cpu time spent up to now is 97.5 secs Computing kpt #: 117 total cpu time spent up to now is 98.3 secs Computing kpt #: 118 total cpu time spent up to now is 99.1 secs Computing kpt #: 119 total cpu time spent up to now is 100.0 secs Computing kpt #: 120 total cpu time spent up to now is 100.8 secs Computing kpt #: 121 total cpu time spent up to now is 101.6 secs Computing kpt #: 122 total cpu time spent up to now is 102.4 secs Computing kpt #: 123 total cpu time spent up to now is 103.2 secs Computing kpt #: 124 total cpu time spent up to now is 104.0 secs Computing kpt #: 125 total cpu time spent up to now is 104.8 secs Computing kpt #: 126 total cpu time spent up to now is 105.6 secs Computing kpt #: 127 total cpu time spent up to now is 106.4 secs Computing kpt #: 128 total cpu time spent up to now is 107.2 secs Computing kpt #: 129 total cpu time spent up to now is 108.0 secs Computing kpt #: 130 total cpu time spent up to now is 108.7 secs Computing kpt #: 131 total cpu time spent up to now is 109.5 secs Computing kpt #: 132 total cpu time spent up to now is 110.3 secs Computing kpt #: 133 total cpu time spent up to now is 111.3 secs Computing kpt #: 134 total cpu time spent up to now is 112.6 secs Computing kpt #: 135 total cpu time spent up to now is 113.3 secs Computing kpt #: 136 total cpu time spent up to now is 114.0 secs Computing kpt #: 137 total cpu time spent up to now is 114.6 secs Computing kpt #: 138 total cpu time spent up to now is 115.3 secs Computing kpt #: 139 total cpu time spent up to now is 116.0 secs Computing kpt #: 140 total cpu time spent up to now is 116.6 secs Computing kpt #: 141 total cpu time spent up to now is 117.2 secs Computing kpt #: 142 total cpu time spent up to now is 117.7 secs Computing kpt #: 143 total cpu time spent up to now is 118.4 secs Computing kpt #: 144 total cpu time spent up to now is 119.1 secs Computing kpt #: 145 total cpu time spent up to now is 119.8 secs Computing kpt #: 146 total cpu time spent up to now is 120.5 secs Computing kpt #: 147 total cpu time spent up to now is 121.1 secs Computing kpt #: 148 total cpu time spent up to now is 121.8 secs Computing kpt #: 149 total cpu time spent up to now is 122.5 secs Computing kpt #: 150 total cpu time spent up to now is 123.3 secs Computing kpt #: 151 total cpu time spent up to now is 124.1 secs Computing kpt #: 152 total cpu time spent up to now is 124.9 secs Computing kpt #: 153 total cpu time spent up to now is 125.7 secs Computing kpt #: 154 total cpu time spent up to now is 126.5 secs Computing kpt #: 155 total cpu time spent up to now is 127.2 secs Computing kpt #: 156 total cpu time spent up to now is 127.9 secs Computing kpt #: 157 total cpu time spent up to now is 128.5 secs Computing kpt #: 158 total cpu time spent up to now is 129.2 secs Computing kpt #: 159 total cpu time spent up to now is 129.8 secs Computing kpt #: 160 total cpu time spent up to now is 130.5 secs Computing kpt #: 161 total cpu time spent up to now is 131.3 secs Computing kpt #: 162 total cpu time spent up to now is 132.1 secs Computing kpt #: 163 total cpu time spent up to now is 132.9 secs Computing kpt #: 164 total cpu time spent up to now is 133.7 secs Computing kpt #: 165 total cpu time spent up to now is 134.5 secs Computing kpt #: 166 total cpu time spent up to now is 135.3 secs Computing kpt #: 167 total cpu time spent up to now is 136.0 secs Computing kpt #: 168 total cpu time spent up to now is 136.7 secs Computing kpt #: 169 total cpu time spent up to now is 137.4 secs Computing kpt #: 170 total cpu time spent up to now is 138.1 secs Computing kpt #: 171 total cpu time spent up to now is 138.8 secs Computing kpt #: 172 total cpu time spent up to now is 139.5 secs Computing kpt #: 173 total cpu time spent up to now is 140.1 secs Computing kpt #: 174 total cpu time spent up to now is 140.8 secs Computing kpt #: 175 total cpu time spent up to now is 141.5 secs Computing kpt #: 176 total cpu time spent up to now is 142.2 secs Computing kpt #: 177 total cpu time spent up to now is 142.8 secs Computing kpt #: 178 total cpu time spent up to now is 143.5 secs Computing kpt #: 179 total cpu time spent up to now is 144.2 secs Computing kpt #: 180 total cpu time spent up to now is 144.9 secs Computing kpt #: 181 total cpu time spent up to now is 145.6 secs Computing kpt #: 182 total cpu time spent up to now is 146.3 secs Computing kpt #: 183 total cpu time spent up to now is 147.0 secs Computing kpt #: 184 total cpu time spent up to now is 147.6 secs Computing kpt #: 185 total cpu time spent up to now is 148.2 secs Computing kpt #: 186 total cpu time spent up to now is 148.8 secs Computing kpt #: 187 total cpu time spent up to now is 149.4 secs Computing kpt #: 188 total cpu time spent up to now is 150.1 secs Computing kpt #: 189 total cpu time spent up to now is 150.7 secs Computing kpt #: 190 total cpu time spent up to now is 151.4 secs Computing kpt #: 191 total cpu time spent up to now is 152.1 secs Computing kpt #: 192 total cpu time spent up to now is 152.9 secs Computing kpt #: 193 total cpu time spent up to now is 153.6 secs Computing kpt #: 194 total cpu time spent up to now is 154.4 secs Computing kpt #: 195 total cpu time spent up to now is 155.2 secs Computing kpt #: 196 total cpu time spent up to now is 156.1 secs Computing kpt #: 197 total cpu time spent up to now is 156.9 secs Computing kpt #: 198 total cpu time spent up to now is 157.8 secs Computing kpt #: 199 total cpu time spent up to now is 158.6 secs Computing kpt #: 200 total cpu time spent up to now is 159.4 secs Computing kpt #: 201 total cpu time spent up to now is 160.1 secs Computing kpt #: 202 total cpu time spent up to now is 160.8 secs Computing kpt #: 203 total cpu time spent up to now is 161.5 secs Computing kpt #: 204 total cpu time spent up to now is 162.1 secs Computing kpt #: 205 total cpu time spent up to now is 162.8 secs Computing kpt #: 206 total cpu time spent up to now is 163.5 secs Computing kpt #: 207 total cpu time spent up to now is 164.2 secs Computing kpt #: 208 total cpu time spent up to now is 164.9 secs Computing kpt #: 209 total cpu time spent up to now is 165.6 secs Computing kpt #: 210 total cpu time spent up to now is 166.4 secs Computing kpt #: 211 total cpu time spent up to now is 167.2 secs Computing kpt #: 212 total cpu time spent up to now is 167.9 secs Computing kpt #: 213 total cpu time spent up to now is 168.7 secs Computing kpt #: 214 total cpu time spent up to now is 169.5 secs Computing kpt #: 215 total cpu time spent up to now is 170.3 secs Computing kpt #: 216 total cpu time spent up to now is 171.1 secs Computing kpt #: 217 total cpu time spent up to now is 171.9 secs Computing kpt #: 218 total cpu time spent up to now is 172.9 secs Computing kpt #: 219 total cpu time spent up to now is 173.9 secs Computing kpt #: 220 total cpu time spent up to now is 174.9 secs Computing kpt #: 221 total cpu time spent up to now is 176.0 secs Computing kpt #: 222 total cpu time spent up to now is 177.1 secs Computing kpt #: 223 total cpu time spent up to now is 178.1 secs Computing kpt #: 224 total cpu time spent up to now is 179.8 secs Computing kpt #: 225 total cpu time spent up to now is 180.5 secs Computing kpt #: 226 total cpu time spent up to now is 181.2 secs Computing kpt #: 227 total cpu time spent up to now is 181.9 secs Computing kpt #: 228 total cpu time spent up to now is 182.5 secs Computing kpt #: 229 total cpu time spent up to now is 183.1 secs Computing kpt #: 230 total cpu time spent up to now is 183.7 secs Computing kpt #: 231 total cpu time spent up to now is 184.3 secs ethr = 2.94E-08, avg # of iterations = 28.8 total cpu time spent up to now is 184.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12533 PWs) bands (ev): -14.6700 -14.6700 -10.4623 -10.4623 -9.5018 -9.5018 -9.5018 -9.5018 -3.4890 -3.4890 -2.1348 -2.1348 -2.1348 -2.1348 -1.3342 -1.3342 -0.1421 -0.1421 -0.1421 -0.1421 -0.1409 -0.1409 2.6279 2.6279 2.6279 2.6279 2.7064 2.7064 2.8647 2.8647 3.2704 3.2704 3.2704 3.2704 8.8236 8.8236 8.9439 8.9439 8.9439 8.9439 9.5903 9.5903 k = 0.0000 0.0167-0.0000 ( 12541 PWs) bands (ev): -14.6700 -14.6700 -10.4618 -10.4618 -9.5024 -9.5024 -9.5017 -9.5017 -3.4889 -3.4889 -2.1345 -2.1345 -2.1345 -2.1345 -1.3438 -1.3438 -0.1421 -0.1421 -0.1411 -0.1411 -0.1295 -0.1295 2.6271 2.6271 2.6273 2.6273 2.7057 2.7057 2.8639 2.8639 3.2694 3.2694 3.2695 3.2695 8.8277 8.8277 8.9466 8.9466 8.9472 8.9472 9.5923 9.5925 k = 0.0000 0.0333-0.0000 ( 12541 PWs) bands (ev): -14.6699 -14.6699 -10.4605 -10.4605 -9.5041 -9.5041 -9.5017 -9.5017 -3.4884 -3.4884 -2.1336 -2.1336 -2.1335 -2.1335 -1.3713 -1.3713 -0.1422 -0.1422 -0.1405 -0.1405 -0.0940 -0.0940 2.6246 2.6246 2.6254 2.6254 2.7035 2.7035 2.8615 2.8615 3.2664 3.2664 3.2666 3.2666 8.8403 8.8403 8.9544 8.9544 8.9572 8.9572 9.5979 9.5979 k = 0.0000 0.0500-0.0000 ( 12573 PWs) bands (ev): -14.6698 -14.6698 -10.4582 -10.4582 -9.5071 -9.5071 -9.5016 -9.5016 -3.4875 -3.4875 -2.1321 -2.1321 -2.1320 -2.1320 -1.4137 -1.4137 -0.1424 -0.1424 -0.1395 -0.1395 -0.0384 -0.0384 2.6205 2.6205 2.6222 2.6222 2.7000 2.7000 2.8576 2.8576 3.2614 3.2614 3.2617 3.2617 8.8611 8.8611 8.9676 8.9676 8.9737 8.9737 9.6059 9.6059 k = 0.0000 0.0667-0.0000 ( 12585 PWs) bands (ev): -14.6695 -14.6695 -10.4550 -10.4550 -9.5113 -9.5113 -9.5015 -9.5015 -3.4864 -3.4864 -2.1300 -2.1300 -2.1299 -2.1299 -1.4674 -1.4674 -0.1427 -0.1427 -0.1380 -0.1380 0.0336 0.0336 2.6146 2.6146 2.6179 2.6179 2.6953 2.6953 2.8521 2.8521 3.2546 3.2546 3.2551 3.2551 8.8899 8.8899 8.9860 8.9860 8.9966 8.9966 9.6161 9.6161 k = 0.0000 0.0833-0.0000 ( 12601 PWs) bands (ev): -14.6693 -14.6693 -10.4510 -10.4510 -9.5166 -9.5166 -9.5013 -9.5013 -3.4850 -3.4850 -2.1275 -2.1275 -2.1273 -2.1273 -1.5288 -1.5288 -0.1430 -0.1430 -0.1362 -0.1362 0.1183 0.1183 2.6069 2.6069 2.6125 2.6125 2.6899 2.6899 2.8452 2.8452 3.2463 3.2463 3.2466 3.2466 8.9263 8.9263 9.0099 9.0099 9.0259 9.0259 9.6283 9.6283 k = 0.0000 0.1000-0.0000 ( 12593 PWs) bands (ev): -14.6689 -14.6689 -10.4461 -10.4461 -9.5230 -9.5230 -9.5012 -9.5012 -3.4832 -3.4832 -2.1246 -2.1246 -2.1240 -2.1240 -1.5951 -1.5951 -0.1434 -0.1434 -0.1340 -0.1340 0.2127 0.2127 2.5975 2.5975 2.6061 2.6061 2.6839 2.6839 2.8370 2.8370 3.2365 3.2365 3.2367 3.2367 8.9697 8.9697 9.0395 9.0395 9.0613 9.0613 9.6427 9.6427 k = 0.0000 0.1167-0.0000 ( 12569 PWs) bands (ev): -14.6686 -14.6686 -10.4403 -10.4403 -9.5304 -9.5304 -9.5010 -9.5010 -3.4813 -3.4813 -2.1214 -2.1214 -2.1203 -2.1203 -1.6638 -1.6638 -0.1439 -0.1439 -0.1315 -0.1315 0.3142 0.3142 2.5862 2.5862 2.5987 2.5987 2.6777 2.6777 2.8277 2.8277 3.2247 3.2247 3.2262 3.2262 9.0190 9.0190 9.0756 9.0756 9.1026 9.1026 9.6596 9.6596 k = 0.0000 0.1333-0.0000 ( 12569 PWs) bands (ev): -14.6681 -14.6681 -10.4338 -10.4338 -9.5389 -9.5389 -9.5007 -9.5007 -3.4791 -3.4791 -2.1181 -2.1181 -2.1161 -2.1161 -1.7334 -1.7334 -0.1445 -0.1445 -0.1286 -0.1286 0.4208 0.4208 2.5732 2.5732 2.5904 2.5904 2.6717 2.6717 2.8173 2.8173 3.2115 3.2115 3.2151 3.2151 9.0717 9.0717 9.1200 9.1200 9.1495 9.1495 9.6788 9.6788 k = 0.0000 0.1500-0.0000 ( 12577 PWs) bands (ev): -14.6677 -14.6677 -10.4264 -10.4264 -9.5484 -9.5484 -9.5005 -9.5005 -3.4766 -3.4766 -2.1151 -2.1151 -2.1114 -2.1114 -1.8022 -1.8022 -0.1452 -0.1452 -0.1255 -0.1255 0.5308 0.5308 2.5585 2.5585 2.5815 2.5815 2.6663 2.6663 2.8061 2.8061 3.1969 3.1969 3.2040 3.2040 9.1245 9.1245 9.1756 9.1756 9.2018 9.2018 9.7005 9.7005 k = 0.0000 0.1667-0.0000 ( 12561 PWs) bands (ev): -14.6672 -14.6672 -10.4183 -10.4183 -9.5589 -9.5589 -9.5002 -9.5002 -3.4740 -3.4740 -2.1131 -2.1131 -2.1064 -2.1064 -1.8686 -1.8686 -0.1460 -0.1460 -0.1221 -0.1221 0.6427 0.6427 2.5425 2.5425 2.5720 2.5720 2.6617 2.6617 2.7941 2.7941 3.1812 3.1812 3.1934 3.1934 9.1765 9.1765 9.2427 9.2427 9.2591 9.2591 9.7247 9.7247 k = 0.0000 0.1833-0.0000 ( 12593 PWs) bands (ev): -14.6666 -14.6666 -10.4094 -10.4094 -9.5701 -9.5701 -9.4999 -9.4999 -3.4713 -3.4713 -2.1137 -2.1137 -2.1009 -2.1009 -1.9306 -1.9306 -0.1469 -0.1469 -0.1184 -0.1184 0.7551 0.7551 2.5251 2.5251 2.5621 2.5621 2.6582 2.6582 2.7817 2.7817 3.1643 3.1643 3.1839 3.1839 9.2292 9.2292 9.3189 9.3189 9.3210 9.3210 9.7514 9.7514 k = 0.0000 0.2000-0.0000 ( 12581 PWs) bands (ev): -14.6661 -14.6661 -10.3999 -10.3999 -9.5822 -9.5822 -9.4996 -9.4996 -3.4684 -3.4684 -2.1205 -2.1205 -2.0952 -2.0952 -1.9839 -1.9839 -0.1480 -0.1480 -0.1146 -0.1146 0.8667 0.8667 2.5069 2.5069 2.5518 2.5518 2.6562 2.6562 2.7689 2.7689 3.1466 3.1466 3.1764 3.1764 9.2835 9.2835 9.3870 9.3870 9.4019 9.4019 9.7805 9.7805 k = 0.0000 0.2167-0.0000 ( 12597 PWs) bands (ev): -14.6655 -14.6655 -10.3898 -10.3898 -9.5950 -9.5950 -9.4993 -9.4993 -3.4655 -3.4655 -2.1412 -2.1412 -2.0893 -2.0893 -2.0206 -2.0206 -0.1491 -0.1491 -0.1107 -0.1107 0.9760 0.9760 2.4880 2.4880 2.5414 2.5414 2.6557 2.6557 2.7560 2.7560 3.1281 3.1281 3.1718 3.1718 9.3382 9.3382 9.4568 9.4568 9.4906 9.4906 9.7956 9.7956 k = 0.0000 0.2333-0.0000 ( 12597 PWs) bands (ev): -14.6649 -14.6649 -10.3791 -10.3791 -9.6084 -9.6084 -9.4990 -9.4990 -3.4625 -3.4625 -2.1790 -2.1790 -2.0832 -2.0832 -2.0373 -2.0373 -0.1503 -0.1503 -0.1066 -0.1066 1.0816 1.0816 2.4687 2.4687 2.5308 2.5308 2.6568 2.6568 2.7431 2.7431 3.1090 3.1090 3.1711 3.1711 9.3828 9.3828 9.5298 9.5298 9.5783 9.5783 9.6129 9.6129 k = 0.0000 0.2500-0.0000 ( 12577 PWs) bands (ev): -14.6643 -14.6643 -10.3678 -10.3678 -9.6223 -9.6223 -9.4986 -9.4986 -3.4596 -3.4596 -2.2262 -2.2262 -2.0769 -2.0769 -2.0413 -2.0413 -0.1517 -0.1517 -0.1026 -0.1026 1.1819 1.1819 2.4493 2.4493 2.5203 2.5203 2.6596 2.6596 2.7305 2.7305 3.0896 3.0896 3.1757 3.1757 9.3261 9.3261 9.5195 9.5195 9.6054 9.6054 9.6841 9.6841 k = 0.0000 0.2667-0.0000 ( 12585 PWs) bands (ev): -14.6637 -14.6637 -10.3562 -10.3562 -9.6367 -9.6367 -9.4983 -9.4983 -3.4566 -3.4566 -2.2756 -2.2756 -2.0706 -2.0706 -2.0399 -2.0399 -0.1531 -0.1531 -0.0985 -0.0985 1.2757 1.2757 2.4301 2.4301 2.5100 2.5100 2.6637 2.6637 2.7182 2.7182 3.0699 3.0699 3.1871 3.1871 9.1431 9.1431 9.5636 9.5636 9.6829 9.6829 9.7854 9.7854 k = 0.0000 0.2833-0.0000 ( 12573 PWs) bands (ev): -14.6631 -14.6631 -10.3442 -10.3442 -9.6514 -9.6514 -9.4980 -9.4980 -3.4538 -3.4538 -2.3241 -2.3241 -2.0644 -2.0644 -2.0362 -2.0362 -0.1546 -0.1546 -0.0944 -0.0944 1.3613 1.3613 2.4113 2.4113 2.4999 2.4999 2.6686 2.6686 2.7066 2.7066 3.0502 3.0502 3.2068 3.2068 8.9435 8.9435 9.6280 9.6280 9.7618 9.7618 9.8898 9.8898 k = 0.0000 0.3000-0.0000 ( 12597 PWs) bands (ev): -14.6625 -14.6625 -10.3320 -10.3320 -9.6662 -9.6662 -9.4977 -9.4977 -3.4510 -3.4510 -2.3703 -2.3703 -2.0582 -2.0582 -2.0313 -2.0313 -0.1561 -0.1561 -0.0904 -0.0904 1.4379 1.4379 2.3932 2.3932 2.4902 2.4902 2.6737 2.6737 2.6957 2.6957 3.0307 3.0307 3.2361 3.2361 8.7437 8.7437 9.6974 9.6974 9.8410 9.8410 9.9965 9.9965 k = 0.0000 0.3167-0.0000 ( 12581 PWs) bands (ev): -14.6619 -14.6619 -10.3197 -10.3197 -9.6811 -9.6811 -9.4974 -9.4974 -3.4484 -3.4484 -2.4135 -2.4135 -2.0522 -2.0522 -2.0260 -2.0260 -0.1577 -0.1577 -0.0866 -0.0866 1.5048 1.5048 2.3759 2.3759 2.4809 2.4809 2.6782 2.6782 2.6856 2.6856 3.0116 3.0116 3.2759 3.2759 8.5472 8.5472 9.7689 9.7689 9.9198 9.9198 10.0523 10.0523 k = 0.0000 0.3333-0.0000 ( 12585 PWs) bands (ev): -14.6614 -14.6614 -10.3073 -10.3073 -9.6958 -9.6958 -9.4971 -9.4971 -3.4459 -3.4459 -2.4534 -2.4534 -2.0464 -2.0464 -2.0205 -2.0205 -0.1593 -0.1593 -0.0829 -0.0829 1.5616 1.5616 2.3596 2.3596 2.4722 2.4722 2.6764 2.6764 2.6816 2.6816 2.9930 2.9930 3.3262 3.3262 8.3559 8.3559 9.8410 9.8410 9.9970 9.9970 10.1008 10.1008 k = 0.0000 0.3500-0.0000 ( 12577 PWs) bands (ev): -14.6609 -14.6609 -10.2952 -10.2952 -9.7102 -9.7102 -9.4968 -9.4968 -3.4437 -3.4437 -2.4899 -2.4899 -2.0409 -2.0409 -2.0151 -2.0151 -0.1608 -0.1608 -0.0794 -0.0794 1.6089 1.6089 2.3445 2.3445 2.4640 2.4640 2.6683 2.6683 2.6837 2.6837 2.9751 2.9751 3.3861 3.3861 8.1717 8.1717 9.9127 9.9127 10.0716 10.0716 10.1518 10.1518 k = 0.0000 0.3667-0.0000 ( 12577 PWs) bands (ev): -14.6604 -14.6604 -10.2834 -10.2834 -9.7241 -9.7241 -9.4966 -9.4966 -3.4416 -3.4416 -2.5227 -2.5227 -2.0358 -2.0358 -2.0099 -2.0099 -0.1623 -0.1623 -0.0762 -0.0762 1.6472 1.6472 2.3306 2.3306 2.4565 2.4565 2.6612 2.6612 2.6844 2.6844 2.9583 2.9583 3.4537 3.4537 7.9963 7.9963 9.9826 9.9826 10.1421 10.1421 10.2054 10.2054 k = 0.0000 0.3833-0.0000 ( 12577 PWs) bands (ev): -14.6600 -14.6600 -10.2721 -10.2721 -9.7373 -9.7373 -9.4963 -9.4963 -3.4397 -3.4397 -2.5517 -2.5517 -2.0311 -2.0311 -2.0051 -2.0051 -0.1637 -0.1637 -0.0733 -0.0733 1.6776 1.6776 2.3182 2.3182 2.4497 2.4497 2.6552 2.6552 2.6839 2.6839 2.9427 2.9427 3.5263 3.5263 7.8318 7.8318 10.0497 10.0497 10.2077 10.2077 10.2612 10.2612 k = 0.0000 0.4000-0.0000 ( 12573 PWs) bands (ev): -14.6596 -14.6596 -10.2616 -10.2616 -9.7495 -9.7495 -9.4961 -9.4961 -3.4381 -3.4381 -2.5770 -2.5770 -2.0269 -2.0269 -2.0007 -2.0007 -0.1650 -0.1650 -0.0707 -0.0707 1.7013 1.7013 2.3072 2.3072 2.4437 2.4437 2.6502 2.6502 2.6827 2.6827 2.9285 2.9285 3.6007 3.6007 7.6805 7.6805 10.1123 10.1123 10.2680 10.2680 10.3178 10.3178 k = 0.0000 0.4167-0.0000 ( 12573 PWs) bands (ev): -14.6592 -14.6592 -10.2520 -10.2520 -9.7605 -9.7605 -9.4959 -9.4959 -3.4368 -3.4368 -2.5985 -2.5985 -2.0232 -2.0232 -1.9969 -1.9969 -0.1662 -0.1662 -0.0684 -0.0684 1.7193 1.7193 2.2979 2.2979 2.4385 2.4385 2.6463 2.6463 2.6809 2.6809 2.9160 2.9160 3.6732 3.6732 7.5449 7.5449 10.1692 10.1692 10.3229 10.3229 10.3736 10.3736 k = 0.0000 0.4333-0.0000 ( 12564 PWs) bands (ev): -14.6590 -14.6590 -10.2438 -10.2438 -9.7700 -9.7700 -9.4958 -9.4958 -3.4356 -3.4356 -2.6160 -2.6160 -2.0202 -2.0202 -1.9936 -1.9936 -0.1672 -0.1672 -0.0665 -0.0665 1.7326 1.7326 2.2901 2.2901 2.4342 2.4342 2.6432 2.6432 2.6790 2.6790 2.9054 2.9054 3.7399 3.7399 7.4279 7.4279 10.2186 10.2186 10.3716 10.3716 10.4271 10.4271 k = 0.0000 0.4500-0.0000 ( 12564 PWs) bands (ev): -14.6587 -14.6587 -10.2370 -10.2370 -9.7778 -9.7778 -9.4957 -9.4957 -3.4348 -3.4348 -2.6297 -2.6297 -2.0177 -2.0177 -1.9911 -1.9911 -0.1680 -0.1680 -0.0650 -0.0650 1.7421 1.7421 2.2841 2.2841 2.4308 2.4308 2.6409 2.6409 2.6773 2.6773 2.8969 2.8969 3.7971 3.7971 7.3326 7.3326 10.2591 10.2591 10.4120 10.4120 10.4777 10.4777 k = 0.0000 0.4667-0.0000 ( 12572 PWs) bands (ev): -14.6586 -14.6586 -10.2320 -10.2320 -9.7835 -9.7835 -9.4956 -9.4956 -3.4341 -3.4341 -2.6395 -2.6395 -2.0160 -2.0160 -1.9892 -1.9892 -0.1686 -0.1686 -0.0639 -0.0639 1.7484 1.7484 2.2797 2.2797 2.4283 2.4283 2.6394 2.6394 2.6759 2.6759 2.8906 2.8906 3.8411 3.8411 7.2618 7.2618 10.2891 10.2891 10.4421 10.4421 10.5229 10.5229 k = 0.0000 0.4833-0.0000 ( 12576 PWs) bands (ev): -14.6585 -14.6585 -10.2289 -10.2289 -9.7870 -9.7870 -9.4955 -9.4955 -3.4338 -3.4338 -2.6453 -2.6453 -2.0149 -2.0149 -1.9881 -1.9881 -0.1689 -0.1689 -0.0633 -0.0633 1.7520 1.7520 2.2771 2.2771 2.4268 2.4268 2.6386 2.6386 2.6750 2.6750 2.8868 2.8868 3.8689 3.8689 7.2181 7.2181 10.3077 10.3077 10.4605 10.4605 10.5568 10.5568 k = 0.0000 0.5000-0.0000 ( 12556 PWs) bands (ev): -14.6585 -14.6585 -10.2278 -10.2278 -9.7882 -9.7882 -9.4955 -9.4955 -3.4336 -3.4336 -2.6473 -2.6473 -2.0146 -2.0146 -1.9877 -1.9877 -0.1690 -0.1690 -0.0631 -0.0631 1.7532 1.7532 2.2762 2.2762 2.4263 2.4263 2.6383 2.6383 2.6747 2.6747 2.8856 2.8856 3.8784 3.8784 7.2033 7.2033 10.3140 10.3140 10.4666 10.4666 10.5700 10.5700 k = 0.0000 0.5000-0.0000 ( 12556 PWs) bands (ev): -14.6585 -14.6585 -10.2278 -10.2278 -9.7882 -9.7882 -9.4955 -9.4955 -3.4336 -3.4336 -2.6473 -2.6473 -2.0146 -2.0146 -1.9877 -1.9877 -0.1690 -0.1690 -0.0631 -0.0631 1.7532 1.7532 2.2762 2.2762 2.4263 2.4263 2.6383 2.6383 2.6747 2.6747 2.8856 2.8856 3.8784 3.8784 7.2033 7.2033 10.3140 10.3140 10.4666 10.4666 10.5700 10.5700 k = 0.0167 0.5000-0.0000 ( 12570 PWs) bands (ev): -14.6584 -14.6584 -10.2273 -10.2273 -9.7882 -9.7882 -9.4960 -9.4960 -3.4337 -3.4337 -2.6517 -2.6517 -2.0146 -2.0146 -1.9880 -1.9880 -0.1653 -0.1653 -0.0591 -0.0591 1.7513 1.7513 2.2738 2.2738 2.4275 2.4275 2.6400 2.6400 2.6754 2.6754 2.8850 2.8850 3.8794 3.8794 7.2024 7.2024 10.3161 10.3161 10.4675 10.4675 10.5726 10.5726 k = 0.0333 0.5000-0.0000 ( 12586 PWs) bands (ev): -14.6584 -14.6584 -10.2257 -10.2257 -9.7883 -9.7883 -9.4972 -9.4972 -3.4340 -3.4340 -2.6648 -2.6648 -2.0148 -2.0148 -1.9888 -1.9888 -0.1553 -0.1553 -0.0461 -0.0461 1.7459 1.7459 2.2672 2.2672 2.4302 2.4302 2.6440 2.6440 2.6788 2.6788 2.8836 2.8836 3.8826 3.8826 7.1995 7.1995 10.3224 10.3224 10.4701 10.4701 10.5803 10.5803 k = 0.0500 0.5000-0.0000 ( 12590 PWs) bands (ev): -14.6583 -14.6583 -10.2231 -10.2231 -9.7885 -9.7885 -9.4994 -9.4994 -3.4345 -3.4345 -2.6860 -2.6860 -2.0150 -2.0150 -1.9901 -1.9901 -0.1424 -0.1424 -0.0212 -0.0212 1.7368 1.7368 2.2583 2.2583 2.4330 2.4330 2.6468 2.6468 2.6880 2.6880 2.8813 2.8813 3.8880 3.8880 7.1948 7.1948 10.3329 10.3329 10.4745 10.4745 10.5932 10.5932 k = 0.0667 0.5000-0.0000 ( 12584 PWs) bands (ev): -14.6581 -14.6581 -10.2194 -10.2194 -9.7887 -9.7887 -9.5024 -9.5024 -3.4351 -3.4351 -2.7145 -2.7145 -2.0155 -2.0155 -1.9918 -1.9918 -0.1298 -0.1298 0.0177 0.0177 1.7243 1.7243 2.2487 2.2487 2.4344 2.4344 2.6458 2.6458 2.7046 2.7046 2.8786 2.8786 3.8955 3.8955 7.1881 7.1881 10.3473 10.3473 10.4808 10.4808 10.6113 10.6113 k = 0.0833 0.5000-0.0000 ( 12564 PWs) bands (ev): -14.6579 -14.6579 -10.2147 -10.2147 -9.7890 -9.7890 -9.5062 -9.5062 -3.4360 -3.4360 -2.7494 -2.7494 -2.0161 -2.0161 -1.9938 -1.9938 -0.1187 -0.1187 0.0709 0.0709 1.7084 1.7084 2.2399 2.2399 2.4339 2.4339 2.6414 2.6414 2.7271 2.7271 2.8762 2.8762 3.9053 3.9053 7.1795 7.1795 10.3653 10.3653 10.4888 10.4888 10.6344 10.6344 k = 0.1000 0.5000-0.0000 ( 12572 PWs) bands (ev): -14.6577 -14.6577 -10.2090 -10.2090 -9.7894 -9.7894 -9.5109 -9.5109 -3.4370 -3.4370 -2.7897 -2.7897 -2.0171 -2.0171 -1.9960 -1.9960 -0.1086 -0.1086 0.1368 0.1368 1.6894 1.6894 2.2328 2.2328 2.4313 2.4313 2.6342 2.6342 2.7524 2.7524 2.8751 2.8751 3.9173 3.9173 7.1690 7.1690 10.3858 10.3858 10.4977 10.4977 10.6581 10.6581 k = 0.1167 0.5000-0.0000 ( 12548 PWs) bands (ev): -14.6574 -14.6574 -10.2022 -10.2022 -9.7898 -9.7898 -9.5164 -9.5164 -3.4381 -3.4381 -2.8342 -2.8342 -2.0185 -2.0185 -1.9982 -1.9982 -0.0990 -0.0990 0.2132 0.2132 1.6677 1.6677 2.2278 2.2278 2.4266 2.4266 2.6246 2.6246 2.7773 2.7773 2.8777 2.8777 3.9318 3.9318 7.1566 7.1566 10.4028 10.4028 10.4925 10.4925 10.5616 10.5616 k = 0.1333 0.5000-0.0000 ( 12544 PWs) bands (ev): -14.6571 -14.6571 -10.1945 -10.1945 -9.7903 -9.7903 -9.5228 -9.5228 -3.4395 -3.4395 -2.8819 -2.8819 -2.0206 -2.0206 -2.0002 -2.0002 -0.0894 -0.0894 0.2986 0.2986 1.6438 1.6438 2.2250 2.2250 2.4203 2.4203 2.6128 2.6128 2.7968 2.7968 2.8879 2.8879 3.9486 3.9486 7.1423 7.1423 10.3417 10.3417 10.4580 10.4580 10.5490 10.5490 k = 0.1500 0.5000-0.0000 ( 12556 PWs) bands (ev): -14.6568 -14.6568 -10.1859 -10.1859 -9.7908 -9.7908 -9.5300 -9.5300 -3.4409 -3.4409 -2.9318 -2.9318 -2.0234 -2.0234 -2.0019 -2.0019 -0.0794 -0.0794 0.3914 0.3914 1.6181 1.6181 2.2243 2.2243 2.4126 2.4126 2.5989 2.5989 2.8073 2.8073 2.9090 2.9090 3.9680 3.9680 7.1262 7.1262 10.1850 10.1850 10.4779 10.4779 10.5710 10.5710 k = 0.1667 0.5000-0.0000 ( 12534 PWs) bands (ev): -14.6565 -14.6565 -10.1763 -10.1763 -9.7914 -9.7914 -9.5380 -9.5380 -3.4426 -3.4426 -2.9831 -2.9831 -2.0269 -2.0269 -2.0031 -2.0031 -0.0690 -0.0690 0.4902 0.4902 1.5912 1.5912 2.2256 2.2256 2.4037 2.4037 2.5828 2.5828 2.8101 2.8101 2.9388 2.9388 3.9901 3.9901 7.1084 7.1084 10.0089 10.0089 10.5041 10.5041 10.6015 10.6015 k = 0.1833 0.5000-0.0000 ( 12546 PWs) bands (ev): -14.6561 -14.6561 -10.1658 -10.1658 -9.7920 -9.7920 -9.5468 -9.5468 -3.4443 -3.4443 -3.0351 -3.0351 -2.0311 -2.0311 -2.0039 -2.0039 -0.0581 -0.0581 0.5937 0.5937 1.5636 1.5636 2.2285 2.2285 2.3941 2.3941 2.5649 2.5649 2.8087 2.8087 2.9734 2.9734 4.0151 4.0151 7.0889 7.0889 9.8229 9.8229 10.5308 10.5308 10.6357 10.6357 k = 0.2000 0.5000-0.0000 ( 12560 PWs) bands (ev): -14.6557 -14.6557 -10.1544 -10.1544 -9.7926 -9.7926 -9.5565 -9.5565 -3.4463 -3.4463 -3.0869 -3.0869 -2.0358 -2.0358 -2.0043 -2.0043 -0.0468 -0.0468 0.7008 0.7008 1.5359 1.5359 2.2328 2.2328 2.3840 2.3840 2.5454 2.5454 2.8052 2.8052 3.0103 3.0103 4.0430 4.0430 7.0680 7.0680 9.6300 9.6300 10.5576 10.5576 10.6637 10.6637 k = 0.2167 0.5000-0.0000 ( 12542 PWs) bands (ev): -14.6553 -14.6553 -10.1422 -10.1422 -9.7932 -9.7932 -9.5669 -9.5669 -3.4483 -3.4483 -3.1381 -3.1381 -2.0409 -2.0409 -2.0046 -2.0046 -0.0350 -0.0350 0.8102 0.8102 1.5088 1.5088 2.2379 2.2379 2.3736 2.3736 2.5246 2.5246 2.8006 2.8006 3.0481 3.0481 4.0742 4.0742 7.0459 7.0459 9.4322 9.4322 10.5848 10.5848 10.6755 10.6755 k = 0.2333 0.5000-0.0000 ( 12546 PWs) bands (ev): -14.6549 -14.6549 -10.1293 -10.1293 -9.7939 -9.7939 -9.5780 -9.5780 -3.4506 -3.4506 -3.1880 -3.1880 -2.0462 -2.0462 -2.0046 -2.0046 -0.0228 -0.0228 0.9203 0.9203 1.4830 1.4830 2.2435 2.2435 2.3634 2.3634 2.5029 2.5029 2.7951 2.7951 3.0861 3.0861 4.1089 4.1089 7.0227 7.0227 9.2312 9.2312 10.6120 10.6120 10.6774 10.6774 k = 0.2500 0.5000-0.0000 ( 12558 PWs) bands (ev): -14.6545 -14.6545 -10.1155 -10.1155 -9.7946 -9.7946 -9.5899 -9.5899 -3.4531 -3.4531 -3.2362 -3.2362 -2.0516 -2.0516 -2.0045 -2.0045 -0.0104 -0.0104 1.0292 1.0292 1.4599 1.4599 2.2490 2.2490 2.3535 2.3535 2.4807 2.4807 2.7888 2.7888 3.1237 3.1237 4.1472 4.1472 6.9987 6.9987 9.0282 9.0282 10.6370 10.6370 10.6789 10.6789 k = 0.2667 0.5000-0.0000 ( 12546 PWs) bands (ev): -14.6540 -14.6540 -10.1011 -10.1011 -9.7952 -9.7952 -9.6025 -9.6025 -3.4559 -3.4559 -3.2822 -3.2822 -2.0571 -2.0571 -2.0043 -2.0043 0.0021 0.0021 1.1332 1.1332 1.4427 1.4427 2.2538 2.2538 2.3443 2.3443 2.4586 2.4586 2.7817 2.7817 3.1606 3.1606 4.1894 4.1894 6.9741 6.9741 8.8245 8.8245 10.6520 10.6520 10.6906 10.6906 k = 0.2833 0.5000-0.0000 ( 12542 PWs) bands (ev): -14.6536 -14.6536 -10.0860 -10.0860 -9.7959 -9.7959 -9.6157 -9.6157 -3.4594 -3.4594 -3.3254 -3.3254 -2.0626 -2.0626 -2.0040 -2.0040 0.0147 0.0147 1.2230 1.2230 1.4398 1.4398 2.2571 2.2571 2.3363 2.3363 2.4373 2.4373 2.7737 2.7737 3.1963 3.1963 4.2358 4.2358 6.9493 6.9493 8.6213 8.6213 10.6543 10.6543 10.7156 10.7156 k = 0.3000 0.5000-0.0000 ( 12542 PWs) bands (ev): -14.6532 -14.6532 -10.0703 -10.0703 -9.7965 -9.7965 -9.6296 -9.6296 -3.4640 -3.4640 -3.3648 -3.3648 -2.0679 -2.0679 -2.0036 -2.0036 0.0272 0.0272 1.2777 1.2777 1.4715 1.4715 2.2583 2.2583 2.3293 2.3293 2.4178 2.4178 2.7645 2.7645 3.2306 3.2306 4.2866 4.2866 6.9244 6.9244 8.4197 8.4197 10.6527 10.6527 10.7452 10.7452 k = 0.3167 0.5000-0.0000 ( 12528 PWs) bands (ev): -14.6528 -14.6528 -10.0541 -10.0541 -9.7972 -9.7972 -9.6442 -9.6442 -3.4714 -3.4714 -3.3988 -3.3988 -2.0731 -2.0731 -2.0033 -2.0033 0.0395 0.0395 1.2901 1.2901 1.5440 1.5440 2.2570 2.2570 2.3227 2.3227 2.4015 2.4015 2.7541 2.7541 3.2634 3.2634 4.3418 4.3418 6.8999 6.8999 8.2209 8.2209 10.6504 10.6504 10.7757 10.7757 k = 0.3333 0.5000-0.0000 ( 12522 PWs) bands (ev): -14.6525 -14.6525 -10.0374 -10.0374 -9.7978 -9.7978 -9.6592 -9.6592 -3.4843 -3.4843 -3.4243 -3.4243 -2.0780 -2.0780 -2.0029 -2.0029 0.0514 0.0514 1.2826 1.2826 1.6344 1.6344 2.2534 2.2534 2.3149 2.3149 2.3902 2.3902 2.7422 2.7422 3.2942 3.2942 4.4016 4.4016 6.8759 6.8759 8.0260 8.0260 10.6481 10.6481 10.8059 10.8059 k = 0.3500 0.5000-0.0000 ( 12540 PWs) bands (ev): -14.6521 -14.6521 -10.0203 -10.0203 -9.7983 -9.7983 -9.6748 -9.6748 -3.5045 -3.5045 -3.4393 -3.4393 -2.0826 -2.0826 -2.0024 -2.0024 0.0628 0.0628 1.2691 1.2691 1.7278 1.7278 2.2483 2.2483 2.3048 2.3048 2.3848 2.3848 2.7287 2.7287 3.3229 3.3229 4.4656 4.4656 6.8528 6.8528 7.8365 7.8365 10.6460 10.6460 10.7992 10.7992 k = 0.3667 0.5000-0.0000 ( 12538 PWs) bands (ev): -14.6518 -14.6518 -10.0029 -10.0029 -9.7988 -9.7988 -9.6908 -9.6908 -3.5286 -3.5286 -3.4472 -3.4472 -2.0869 -2.0869 -2.0020 -2.0020 0.0735 0.0735 1.2543 1.2543 1.8186 1.8186 2.2422 2.2422 2.2929 2.2929 2.3846 2.3846 2.7133 2.7133 3.3494 3.3494 4.5336 4.5336 6.8305 6.8305 7.6540 7.6540 10.6443 10.6443 10.7839 10.7839 k = 0.3833 0.5000-0.0000 ( 12538 PWs) bands (ev): -14.6515 -14.6515 -9.9852 -9.9852 -9.7993 -9.7993 -9.7071 -9.7071 -3.5525 -3.5525 -3.4517 -3.4517 -2.0907 -2.0907 -2.0016 -2.0016 0.0834 0.0834 1.2400 1.2400 1.9040 1.9040 2.2356 2.2356 2.2810 2.2810 2.3882 2.3882 2.6958 2.6958 3.3732 3.3732 4.6047 4.6047 6.8094 6.8094 7.4805 7.4805 10.6429 10.6429 10.7698 10.7698 k = 0.4000 0.5000-0.0000 ( 12538 PWs) bands (ev): -14.6512 -14.6512 -9.9676 -9.9676 -9.7997 -9.7997 -9.7237 -9.7237 -3.5744 -3.5744 -3.4546 -3.4546 -2.0942 -2.0942 -2.0013 -2.0013 0.0923 0.0923 1.2268 1.2268 1.9819 1.9819 2.2289 2.2289 2.2709 2.2709 2.3944 2.3944 2.6760 2.6760 3.3944 3.3944 4.6774 4.6774 6.7891 6.7891 7.3186 7.3186 10.6417 10.6417 10.7573 10.7573 k = 0.4167 0.5000-0.0000 ( 12524 PWs) bands (ev): -14.6510 -14.6510 -9.9500 -9.9500 -9.8001 -9.8001 -9.7403 -9.7403 -3.5936 -3.5936 -3.4567 -3.4567 -2.0972 -2.0972 -2.0009 -2.0009 0.1001 0.1001 1.2153 1.2153 2.0498 2.0498 2.2222 2.2222 2.2645 2.2645 2.4029 2.4029 2.6537 2.6537 3.4126 3.4126 4.7499 4.7499 6.7691 6.7691 7.1718 7.1718 10.6408 10.6408 10.7463 10.7463 k = 0.4333 0.5000-0.0000 ( 12520 PWs) bands (ev): -14.6508 -14.6508 -9.9328 -9.9328 -9.8004 -9.8004 -9.7567 -9.7567 -3.6095 -3.6095 -3.4583 -3.4583 -2.0996 -2.0996 -2.0007 -2.0007 0.1067 0.1067 1.2057 1.2057 2.1047 2.1047 2.2157 2.2157 2.2638 2.2638 2.4144 2.4144 2.6289 2.6289 3.4277 3.4277 4.8192 4.8192 6.7481 6.7481 7.0454 7.0454 10.6401 10.6401 10.7371 10.7371 k = 0.4500 0.5000-0.0000 ( 12520 PWs) bands (ev): -14.6506 -14.6506 -9.9165 -9.9165 -9.8007 -9.8007 -9.7723 -9.7723 -3.6221 -3.6221 -3.4594 -3.4594 -2.1016 -2.1016 -2.0004 -2.0004 0.1120 0.1120 1.1980 1.1980 2.1430 2.1430 2.2099 2.2099 2.2702 2.2702 2.4299 2.4299 2.6014 2.6014 3.4397 3.4397 4.8812 4.8812 6.7240 6.7240 6.9460 6.9460 10.6397 10.6397 10.7299 10.7299 k = 0.4667 0.5000-0.0000 ( 12516 PWs) bands (ev): -14.6505 -14.6505 -9.9020 -9.9020 -9.8008 -9.8008 -9.7863 -9.7863 -3.6311 -3.6311 -3.4601 -3.4601 -2.1030 -2.1030 -2.0003 -2.0003 0.1158 0.1158 1.1925 1.1925 2.1643 2.1643 2.2055 2.2055 2.2815 2.2815 2.4508 2.4508 2.5717 2.5717 3.4483 3.4483 4.9312 4.9312 6.6958 6.6958 6.8799 6.8799 10.6393 10.6393 10.7246 10.7246 k = 0.4833 0.5000-0.0000 ( 12524 PWs) bands (ev): -14.6505 -14.6505 -9.8912 -9.8912 -9.8010 -9.8010 -9.7968 -9.7968 -3.6365 -3.6365 -3.4606 -3.4606 -2.1038 -2.1038 -2.0002 -2.0002 0.1181 0.1181 1.1892 1.1892 2.1736 2.1736 2.2028 2.2028 2.2916 2.2916 2.4774 2.4774 2.5402 2.5402 3.4535 3.4535 4.9640 4.9640 6.6704 6.6704 6.8458 6.8458 10.6392 10.6392 10.7214 10.7214 k = 0.5000 0.5000-0.0000 ( 12536 PWs) bands (ev): -14.6504 -14.6504 -9.8870 -9.8870 -9.8015 -9.8015 -9.8004 -9.8004 -3.6383 -3.6383 -3.4607 -3.4607 -2.1041 -2.1041 -2.0001 -2.0001 0.1189 0.1189 1.1880 1.1880 2.1761 2.1761 2.2019 2.2019 2.2954 2.2954 2.5052 2.5052 2.5108 2.5108 3.4552 3.4552 4.9754 4.9754 6.6601 6.6601 6.8358 6.8358 10.6391 10.6391 10.7204 10.7204 k = 0.5000 0.5000-0.0000 ( 12536 PWs) bands (ev): -14.6504 -14.6504 -9.8870 -9.8870 -9.8015 -9.8015 -9.8004 -9.8004 -3.6383 -3.6383 -3.4607 -3.4607 -2.1041 -2.1041 -2.0001 -2.0001 0.1189 0.1189 1.1880 1.1880 2.1761 2.1761 2.2019 2.2019 2.2954 2.2954 2.5052 2.5052 2.5108 2.5108 3.4552 3.4552 4.9754 4.9754 6.6601 6.6601 6.8358 6.8358 10.6391 10.6391 10.7204 10.7204 k = 0.4881 0.4881-0.0000 ( 12528 PWs) bands (ev): -14.6505 -14.6505 -9.8913 -9.8913 -9.8007 -9.8007 -9.7970 -9.7970 -3.6365 -3.6365 -3.4606 -3.4606 -2.1038 -2.1038 -2.0002 -2.0002 0.1181 0.1181 1.1892 1.1892 2.1736 2.1736 2.2028 2.2028 2.2915 2.2915 2.4769 2.4769 2.5407 2.5407 3.4535 3.4535 4.9637 4.9637 6.6711 6.6711 6.8457 6.8457 10.6392 10.6392 10.7214 10.7214 k = 0.4762 0.4762-0.0000 ( 12518 PWs) bands (ev): -14.6505 -14.6505 -9.9025 -9.9025 -9.7994 -9.7994 -9.7873 -9.7873 -3.6309 -3.6309 -3.4601 -3.4601 -2.1030 -2.1030 -2.0003 -2.0003 0.1157 0.1157 1.1926 1.1926 2.1641 2.1641 2.2059 2.2059 2.2818 2.2818 2.4485 2.4485 2.5732 2.5732 3.4482 3.4482 4.9294 4.9294 6.7028 6.7028 6.8753 6.8753 10.6394 10.6394 10.7236 10.7236 k = 0.4643 0.4643-0.0000 ( 12514 PWs) bands (ev): -14.6506 -14.6506 -9.9176 -9.9176 -9.7975 -9.7975 -9.7743 -9.7743 -3.6217 -3.6217 -3.4594 -3.4594 -2.1016 -2.1016 -2.0004 -2.0004 0.1119 0.1119 1.1982 1.1982 2.1435 2.1435 2.2115 2.2115 2.2714 2.2714 2.4228 2.4228 2.6048 2.6048 3.4398 3.4398 4.8755 4.8755 6.7523 6.7523 6.9246 6.9246 10.6397 10.6397 10.7243 10.7243 k = 0.4524 0.4524-0.0000 ( 12518 PWs) bands (ev): -14.6508 -14.6508 -9.9351 -9.9351 -9.7948 -9.7948 -9.7600 -9.7600 -3.6088 -3.6088 -3.4583 -3.4583 -2.0997 -2.0997 -2.0007 -2.0007 0.1065 0.1065 1.2059 1.2059 2.1088 2.1088 2.2191 2.2191 2.2655 2.2655 2.3991 2.3991 2.6346 2.6346 3.4285 3.4285 4.8054 4.8054 6.8160 6.8160 6.9930 6.9930 10.6403 10.6403 10.7196 10.7196 k = 0.4405 0.4405-0.0000 ( 12526 PWs) bands (ev): -14.6510 -14.6510 -9.9538 -9.9538 -9.7914 -9.7914 -9.7452 -9.7452 -3.5924 -3.5924 -3.4568 -3.4568 -2.0973 -2.0973 -2.0010 -2.0010 0.0999 0.0999 1.2156 1.2156 2.0610 2.0610 2.2279 2.2279 2.2657 2.2657 2.3765 2.3765 2.6622 2.6622 3.4148 3.4148 4.7229 4.7229 6.8911 6.8911 7.0787 7.0787 10.6412 10.6412 10.7053 10.7053 k = 0.4286 0.4286-0.0000 ( 12518 PWs) bands (ev): -14.6512 -14.6512 -9.9733 -9.9733 -9.7872 -9.7872 -9.7304 -9.7304 -3.5726 -3.5726 -3.4549 -3.4549 -2.0946 -2.0946 -2.0013 -2.0013 0.0920 0.0920 1.2271 1.2271 2.0033 2.0033 2.2368 2.2368 2.2714 2.2714 2.3544 2.3544 2.6875 2.6875 3.3991 3.3991 4.6312 4.6312 6.9760 6.9760 7.1794 7.1794 10.6422 10.6422 10.6796 10.6796 k = 0.4167 0.4167-0.0000 ( 12530 PWs) bands (ev): -14.6515 -14.6515 -9.9933 -9.9933 -9.7823 -9.7823 -9.7159 -9.7159 -3.5497 -3.5497 -3.4523 -3.4523 -2.0915 -2.0915 -2.0018 -2.0018 0.0830 0.0830 1.2401 1.2401 1.9384 1.9384 2.2444 2.2444 2.2806 2.2806 2.3344 2.3344 2.7103 2.7103 3.3821 3.3821 4.5329 4.5329 7.0701 7.0701 7.2922 7.2922 10.6395 10.6395 10.6473 10.6473 k = 0.4048 0.4048-0.0000 ( 12524 PWs) bands (ev): -14.6519 -14.6519 -10.0137 -10.0137 -9.7768 -9.7768 -9.7018 -9.7018 -3.5245 -3.5245 -3.4484 -3.4484 -2.0883 -2.0883 -2.0022 -2.0022 0.0731 0.0731 1.2542 1.2542 1.8683 1.8683 2.2489 2.2489 2.2865 2.2865 2.3237 2.3237 2.7308 2.7308 3.3641 3.3641 4.4303 4.4303 7.1727 7.1727 7.4144 7.4144 10.5978 10.5978 10.6461 10.6461 k = 0.3929 0.3929-0.0000 ( 12520 PWs) bands (ev): -14.6522 -14.6522 -10.0342 -10.0342 -9.7705 -9.7705 -9.6881 -9.6881 -3.4989 -3.4989 -3.4411 -3.4411 -2.0850 -2.0850 -2.0027 -2.0027 0.0625 0.0625 1.2689 1.2689 1.7946 1.7946 2.2444 2.2444 2.2848 2.2848 2.3325 2.3325 2.7488 2.7488 3.3456 3.3456 4.3249 4.3249 7.2834 7.2834 7.5442 7.5442 10.5468 10.5468 10.6478 10.6478 k = 0.3810 0.3810-0.0000 ( 12522 PWs) bands (ev): -14.6527 -14.6527 -10.0549 -10.0549 -9.7636 -9.7636 -9.6750 -9.6750 -3.4781 -3.4781 -3.4255 -3.4255 -2.0818 -2.0818 -2.0032 -2.0032 0.0513 0.0513 1.2832 1.2832 1.7188 1.7188 2.2270 2.2270 2.2882 2.2882 2.3514 2.3514 2.7646 2.7646 3.3270 3.3270 4.2183 4.2183 7.4016 7.4016 7.6797 7.6797 10.4911 10.4911 10.6497 10.6497 k = 0.3690 0.3690-0.0000 ( 12536 PWs) bands (ev): -14.6531 -14.6531 -10.0756 -10.0756 -9.7562 -9.7562 -9.6624 -9.6624 -3.4666 -3.4666 -3.3972 -3.3972 -2.0787 -2.0787 -2.0038 -2.0038 0.0396 0.0396 1.2957 1.2957 1.6426 1.6426 2.2034 2.2034 2.2966 2.2966 2.3739 2.3739 2.7782 2.7782 3.3086 3.3086 4.1116 4.1116 7.5266 7.5266 7.8198 7.8198 10.4320 10.4320 10.6514 10.6514 k = 0.3571 0.3571-0.0000 ( 12548 PWs) bands (ev): -14.6536 -14.6536 -10.0963 -10.0963 -9.7481 -9.7481 -9.6504 -9.6504 -3.4609 -3.4609 -3.3596 -3.3596 -2.0759 -2.0759 -2.0043 -2.0043 0.0277 0.0277 1.3031 1.3031 1.5693 1.5693 2.1784 2.1784 2.3072 2.3072 2.3983 2.3983 2.7898 2.7898 3.2906 3.2906 4.0058 4.0058 7.6579 7.6579 7.9635 7.9635 10.3706 10.3706 10.6524 10.6524 k = 0.3452 0.3452-0.0000 ( 12538 PWs) bands (ev): -14.6541 -14.6541 -10.1168 -10.1168 -9.7395 -9.7395 -9.6390 -9.6390 -3.4577 -3.4577 -3.3165 -3.3165 -2.0734 -2.0734 -2.0049 -2.0049 0.0156 0.0156 1.2991 1.2991 1.5051 1.5051 2.1539 2.1539 2.3193 2.3193 2.4239 2.4239 2.7993 2.7993 3.2732 3.2732 3.9021 3.9021 7.7948 7.7948 8.1098 8.1098 10.3075 10.3075 10.6519 10.6519 k = 0.3333 0.3333-0.0000 ( 12532 PWs) bands (ev): -14.6547 -14.6547 -10.1371 -10.1371 -9.7305 -9.7305 -9.6281 -9.6281 -3.4555 -3.4555 -3.2690 -3.2690 -2.0715 -2.0715 -2.0056 -2.0056 0.0036 0.0036 1.2727 1.2727 1.4606 1.4606 2.1312 2.1312 2.3323 2.3323 2.4500 2.4500 2.8071 2.8071 3.2564 3.2564 3.8014 3.8014 7.9366 7.9366 8.2582 8.2582 10.2434 10.2434 10.6487 10.6487 k = 0.3214 0.3214-0.0000 ( 12548 PWs) bands (ev): -14.6553 -14.6553 -10.1572 -10.1572 -9.7209 -9.7209 -9.6179 -9.6179 -3.4540 -3.4540 -3.2180 -3.2180 -2.0701 -2.0701 -2.0063 -2.0063 -0.0083 -0.0083 1.2195 1.2195 1.4393 1.4393 2.1117 2.1117 2.3462 2.3462 2.4763 2.4763 2.8131 2.8131 3.2404 3.2404 3.7048 3.7048 8.0829 8.0829 8.4080 8.4080 10.1790 10.1790 10.6395 10.6395 k = 0.3095 0.3095-0.0000 ( 12536 PWs) bands (ev): -14.6559 -14.6559 -10.1769 -10.1769 -9.7110 -9.7110 -9.6082 -9.6082 -3.4530 -3.4530 -3.1636 -3.1636 -2.0694 -2.0694 -2.0072 -2.0072 -0.0199 -0.0199 1.1495 1.1495 1.4303 1.4303 2.0964 2.0964 2.3608 2.3608 2.5023 2.5023 2.8175 2.8175 3.2249 3.2249 3.6134 3.6134 8.2329 8.2329 8.5585 8.5585 10.1146 10.1146 10.6112 10.6112 k = 0.2976 0.2976-0.0000 ( 12536 PWs) bands (ev): -14.6566 -14.6566 -10.1963 -10.1963 -9.7008 -9.7008 -9.5991 -9.5991 -3.4523 -3.4523 -3.1060 -3.1060 -2.0692 -2.0692 -2.0082 -2.0082 -0.0312 -0.0312 1.0722 1.0722 1.4231 1.4231 2.0866 2.0866 2.3759 2.3759 2.5276 2.5276 2.8205 2.8205 3.2095 3.2095 3.5287 3.5287 8.3862 8.3862 8.7091 8.7091 10.0507 10.0507 10.5294 10.5294 k = 0.2857 0.2857-0.0000 ( 12548 PWs) bands (ev): -14.6572 -14.6572 -10.2153 -10.2153 -9.6902 -9.6902 -9.5905 -9.5905 -3.4520 -3.4520 -3.0454 -3.0454 -2.0697 -2.0697 -2.0096 -2.0096 -0.0421 -0.0421 0.9923 0.9923 1.4119 1.4119 2.0833 2.0833 2.3916 2.3916 2.5516 2.5516 2.8224 2.8224 3.1938 3.1938 3.4523 3.4523 8.5423 8.5423 8.8591 8.8591 9.9876 9.9876 10.4245 10.4245 k = 0.2738 0.2738-0.0000 ( 12564 PWs) bands (ev): -14.6579 -14.6579 -10.2338 -10.2338 -9.6794 -9.6794 -9.5824 -9.5824 -3.4521 -3.4521 -2.9821 -2.9821 -2.0707 -2.0707 -2.0112 -2.0112 -0.0524 -0.0524 0.9119 0.9119 1.3939 1.3939 2.0871 2.0871 2.4078 2.4078 2.5737 2.5737 2.8232 2.8232 3.1766 3.1766 3.3863 3.3863 8.7007 8.7007 9.0076 9.0076 9.9259 9.9259 10.3176 10.3176 k = 0.2619 0.2619-0.0000 ( 12566 PWs) bands (ev): -14.6586 -14.6586 -10.2519 -10.2519 -9.6684 -9.6684 -9.5748 -9.5748 -3.4524 -3.4524 -2.9160 -2.9160 -2.0723 -2.0723 -2.0133 -2.0133 -0.0621 -0.0621 0.8320 0.8320 1.3676 1.3676 2.0980 2.0980 2.4242 2.4242 2.5934 2.5934 2.8232 2.8232 3.1570 3.1570 3.3328 3.3328 8.8609 8.8609 9.1532 9.1532 9.8662 9.8662 10.2123 10.2123 k = 0.2500 0.2500-0.0000 ( 12556 PWs) bands (ev): -14.6594 -14.6594 -10.2693 -10.2693 -9.6573 -9.6573 -9.5677 -9.5677 -3.4531 -3.4531 -2.8473 -2.8473 -2.0744 -2.0744 -2.0158 -2.0158 -0.0713 -0.0713 0.7535 0.7535 1.3324 1.3324 2.1156 2.1156 2.4409 2.4409 2.6100 2.6100 2.8228 2.8228 3.1344 3.1344 3.2931 3.2931 9.0223 9.0223 9.2935 9.2935 9.8098 9.8098 10.1097 10.1097 k = 0.2381 0.2381-0.0000 ( 12570 PWs) bands (ev): -14.6601 -14.6601 -10.2862 -10.2862 -9.6461 -9.6461 -9.5611 -9.5611 -3.4540 -3.4540 -2.7763 -2.7763 -2.0769 -2.0769 -2.0188 -2.0188 -0.0798 -0.0798 0.6769 0.6769 1.2883 1.2883 2.1392 2.1392 2.4576 2.4576 2.6229 2.6229 2.8221 2.8221 3.1108 3.1108 3.2663 3.2663 9.1844 9.1844 9.4227 9.4227 9.7599 9.7599 10.0103 10.0103 k = 0.2262 0.2262-0.0000 ( 12578 PWs) bands (ev): -14.6609 -14.6609 -10.3025 -10.3025 -9.6349 -9.6349 -9.5549 -9.5549 -3.4553 -3.4553 -2.7032 -2.7032 -2.0798 -2.0798 -2.0222 -2.0222 -0.0877 -0.0877 0.6024 0.6024 1.2359 1.2359 2.1676 2.1676 2.4744 2.4744 2.6320 2.6320 2.8213 2.8213 3.0895 3.0895 3.2493 3.2493 9.3464 9.3464 9.5232 9.5232 9.7280 9.7280 9.9150 9.9150 k = 0.2143 0.2143-0.0000 ( 12594 PWs) bands (ev): -14.6616 -14.6616 -10.3182 -10.3182 -9.6238 -9.6238 -9.5491 -9.5491 -3.4568 -3.4568 -2.6281 -2.6281 -2.0830 -2.0830 -2.0259 -2.0259 -0.0949 -0.0949 0.5306 0.5306 1.1758 1.1758 2.1997 2.1997 2.4911 2.4911 2.6373 2.6373 2.8205 2.8205 3.0737 3.0737 3.2389 3.2389 9.5058 9.5058 9.5557 9.5557 9.7335 9.7335 9.8256 9.8256 k = 0.2024 0.2024-0.0000 ( 12586 PWs) bands (ev): -14.6623 -14.6623 -10.3331 -10.3331 -9.6128 -9.6128 -9.5437 -9.5437 -3.4585 -3.4585 -2.5513 -2.5513 -2.0864 -2.0864 -2.0298 -2.0298 -0.1014 -0.1014 0.4615 0.4615 1.1087 1.1087 2.2345 2.2345 2.5075 2.5075 2.6396 2.6396 2.8196 2.8196 3.0648 3.0648 3.2329 3.2329 9.5284 9.5284 9.6493 9.6493 9.7221 9.7221 9.7575 9.7575 k = 0.1905 0.1905-0.0000 ( 12589 PWs) bands (ev): -14.6631 -14.6631 -10.3473 -10.3473 -9.6019 -9.6019 -9.5387 -9.5387 -3.4605 -3.4605 -2.4733 -2.4733 -2.0900 -2.0900 -2.0336 -2.0336 -0.1074 -0.1074 0.3954 0.3954 1.0355 1.0355 2.2711 2.2711 2.5236 2.5236 2.6398 2.6398 2.8185 2.8185 3.0629 3.0629 3.2299 3.2299 9.4849 9.4849 9.6325 9.6325 9.6687 9.6687 9.8446 9.8446 k = 0.1786 0.1786-0.0000 ( 12597 PWs) bands (ev): -14.6638 -14.6638 -10.3608 -10.3608 -9.5914 -9.5914 -9.5340 -9.5340 -3.4626 -3.4626 -2.3948 -2.3948 -2.0938 -2.0938 -2.0367 -2.0367 -0.1127 -0.1127 0.3326 0.3326 0.9569 0.9569 2.3085 2.3085 2.5392 2.5392 2.6392 2.6392 2.8175 2.8175 3.0672 3.0672 3.2290 3.2290 9.4372 9.4372 9.5570 9.5570 9.5937 9.5937 9.9918 9.9918 k = 0.1667 0.1667-0.0000 ( 12591 PWs) bands (ev): -14.6645 -14.6645 -10.3736 -10.3736 -9.5811 -9.5811 -9.5297 -9.5297 -3.4649 -3.4649 -2.3169 -2.3169 -2.0976 -2.0976 -2.0381 -2.0381 -0.1174 -0.1174 0.2733 0.2733 0.8739 0.8739 2.3459 2.3459 2.5542 2.5542 2.6387 2.6387 2.8168 2.8168 3.0765 3.0765 3.2297 3.2297 9.3889 9.3889 9.4822 9.4822 9.5142 9.5142 10.0558 10.0558 k = 0.1548 0.1548-0.0000 ( 12595 PWs) bands (ev): -14.6652 -14.6652 -10.3855 -10.3855 -9.5713 -9.5713 -9.5258 -9.5258 -3.4672 -3.4672 -2.2426 -2.2426 -2.1014 -2.1014 -2.0351 -2.0351 -0.1216 -0.1216 0.2174 0.2174 0.7874 0.7874 2.3826 2.3826 2.5682 2.5682 2.6391 2.6391 2.8166 2.8166 3.0896 3.0896 3.2317 3.2317 9.3410 9.3410 9.4110 9.4110 9.4345 9.4345 9.9972 9.9972 k = 0.1429 0.1429-0.0000 ( 12593 PWs) bands (ev): -14.6658 -14.6658 -10.3967 -10.3967 -9.5618 -9.5618 -9.5222 -9.5222 -3.4697 -3.4697 -2.1789 -2.1789 -2.1052 -2.1052 -2.0207 -2.0207 -0.1252 -0.1252 0.1653 0.1653 0.6981 0.6981 2.4179 2.4179 2.5811 2.5811 2.6408 2.6408 2.8171 2.8171 3.1054 3.1054 3.2345 3.2345 9.2941 9.2941 9.3441 9.3441 9.3565 9.3565 9.9408 9.9408 k = 0.1310 0.1310-0.0000 ( 12589 PWs) bands (ev): -14.6664 -14.6664 -10.4070 -10.4070 -9.5529 -9.5529 -9.5189 -9.5189 -3.4722 -3.4722 -2.1383 -2.1383 -2.1087 -2.1087 -1.9829 -1.9829 -0.1284 -0.1284 0.1171 0.1171 0.6071 0.6071 2.4514 2.4514 2.5925 2.5925 2.6442 2.6442 2.8187 2.8187 3.1230 3.1230 3.2380 3.2380 9.2484 9.2484 9.2808 9.2808 9.2825 9.2825 9.8876 9.8876 k = 0.1190 0.1190-0.0000 ( 12599 PWs) bands (ev): -14.6670 -14.6670 -10.4165 -10.4165 -9.5446 -9.5446 -9.5159 -9.5159 -3.4746 -3.4746 -2.1226 -2.1226 -2.1116 -2.1116 -1.9205 -1.9205 -0.1311 -0.1311 0.0727 0.0727 0.5151 0.5151 2.4824 2.4824 2.6020 2.6020 2.6493 2.6493 2.8213 2.8213 3.1418 3.1418 3.2419 3.2419 9.2038 9.2038 9.2098 9.2098 9.2249 9.2249 9.8380 9.8381 k = 0.1071 0.1071-0.0000 ( 12581 PWs) bands (ev): -14.6676 -14.6676 -10.4251 -10.4251 -9.5368 -9.5368 -9.5131 -9.5131 -3.4770 -3.4770 -2.1201 -2.1201 -2.1136 -2.1136 -1.8459 -1.8459 -0.1334 -0.1334 0.0324 0.0324 0.4231 0.4231 2.5107 2.5107 2.6094 2.6094 2.6561 2.6561 2.8250 2.8250 3.1609 3.1609 3.2461 3.2461 9.1419 9.1419 9.1616 9.1616 9.1729 9.1729 9.7924 9.7924 k = 0.0952 0.0952-0.0000 ( 12583 PWs) bands (ev): -14.6681 -14.6681 -10.4328 -10.4328 -9.5297 -9.5297 -9.5107 -9.5107 -3.4792 -3.4792 -2.1218 -2.1218 -2.1159 -2.1159 -1.7673 -1.7673 -0.1354 -0.1354 -0.0039 -0.0039 0.3322 0.3322 2.5361 2.5361 2.6150 2.6150 2.6641 2.6641 2.8297 2.8297 3.1800 3.1800 3.2503 3.2503 9.0795 9.0795 9.1204 9.1204 9.1266 9.1266 9.7510 9.7510 k = 0.0833 0.0833-0.0000 ( 12595 PWs) bands (ev): -14.6685 -14.6685 -10.4397 -10.4397 -9.5234 -9.5234 -9.5086 -9.5086 -3.4813 -3.4813 -2.1244 -2.1244 -2.1190 -2.1190 -1.6885 -1.6885 -0.1371 -0.1371 -0.0360 -0.0360 0.2435 0.2435 2.5582 2.5582 2.6190 2.6190 2.6725 2.6725 2.8352 2.8352 3.1984 3.1984 3.2544 3.2544 9.0226 9.0226 9.0812 9.0812 9.0863 9.0863 9.7140 9.7140 k = 0.0714 0.0714-0.0000 ( 12597 PWs) bands (ev): -14.6689 -14.6689 -10.4457 -10.4457 -9.5178 -9.5178 -9.5068 -9.5068 -3.4833 -3.4833 -2.1269 -2.1269 -2.1224 -2.1224 -1.6118 -1.6118 -0.1384 -0.1384 -0.0640 -0.0640 0.1586 0.1586 2.5772 2.5772 2.6220 2.6220 2.6806 2.6806 2.8411 2.8411 3.2157 3.2157 3.2583 3.2583 8.9718 8.9718 9.0454 9.0454 9.0510 9.0510 9.6816 9.6816 k = 0.0595 0.0595-0.0000 ( 12593 PWs) bands (ev): -14.6693 -14.6693 -10.4507 -10.4507 -9.5129 -9.5129 -9.5053 -9.5053 -3.4849 -3.4849 -2.1292 -2.1292 -2.1258 -2.1258 -1.5392 -1.5392 -0.1395 -0.1395 -0.0877 -0.0877 0.0791 0.0791 2.5930 2.5930 2.6241 2.6241 2.6881 2.6881 2.8471 2.8471 3.2313 3.2313 3.2618 3.2618 8.9278 8.9278 9.0147 9.0147 9.0200 9.0200 9.6540 9.6540 k = 0.0476 0.0476-0.0000 ( 12589 PWs) bands (ev): -14.6695 -14.6695 -10.4549 -10.4549 -9.5090 -9.5090 -9.5040 -9.5040 -3.4864 -3.4864 -2.1311 -2.1311 -2.1288 -2.1288 -1.4732 -1.4732 -0.1403 -0.1403 -0.1071 -0.1071 0.0074 0.0074 2.6057 2.6057 2.6257 2.6257 2.6945 2.6945 2.8528 2.8528 3.2447 3.2447 3.2648 3.2648 8.8909 8.8909 8.9893 8.9893 8.9936 8.9936 9.6312 9.6312 k = 0.0357 0.0357-0.0000 ( 12577 PWs) bands (ev): -14.6698 -14.6698 -10.4581 -10.4581 -9.5058 -9.5058 -9.5030 -9.5030 -3.4875 -3.4875 -2.1327 -2.1327 -2.1314 -2.1314 -1.4164 -1.4164 -0.1410 -0.1410 -0.1222 -0.1222 -0.0537 -0.0537 2.6155 2.6155 2.6267 2.6267 2.6996 2.6996 2.8577 2.8577 3.2557 3.2557 3.2672 3.2672 8.8617 8.8617 8.9695 8.9695 8.9723 8.9723 9.6133 9.6134 k = 0.0238 0.0238-0.0000 ( 12545 PWs) bands (ev): -14.6699 -14.6699 -10.4604 -10.4604 -9.5036 -9.5036 -9.5023 -9.5023 -3.4883 -3.4883 -2.1338 -2.1338 -2.1332 -2.1332 -1.3723 -1.3723 -0.1414 -0.1414 -0.1330 -0.1330 -0.1011 -0.1011 2.6224 2.6224 2.6274 2.6274 2.7034 2.7034 2.8615 2.8615 3.2638 3.2638 3.2690 3.2690 8.8406 8.8406 8.9553 8.9553 8.9567 8.9567 9.6005 9.6005 k = 0.0119 0.0119-0.0000 ( 12543 PWs) bands (ev): -14.6700 -14.6700 -10.4618 -10.4618 -9.5022 -9.5022 -9.5019 -9.5019 -3.4888 -3.4888 -2.1345 -2.1345 -2.1344 -2.1344 -1.3440 -1.3440 -0.1417 -0.1417 -0.1395 -0.1395 -0.1312 -0.1312 2.6265 2.6265 2.6278 2.6278 2.7057 2.7057 2.8639 2.8639 3.2688 3.2688 3.2701 3.2701 8.8278 8.8278 8.9468 8.9468 8.9471 8.9471 9.5928 9.5929 k = 0.0000 0.0000 0.0000 ( 12533 PWs) bands (ev): -14.6700 -14.6700 -10.4623 -10.4623 -9.5018 -9.5018 -9.5018 -9.5018 -3.4890 -3.4890 -2.1348 -2.1348 -2.1348 -2.1348 -1.3342 -1.3342 -0.1421 -0.1421 -0.1421 -0.1421 -0.1409 -0.1409 2.6279 2.6279 2.6279 2.6279 2.7064 2.7064 2.8647 2.8647 3.2704 3.2704 3.2704 3.2704 8.8236 8.8236 8.9439 8.9439 8.9439 8.9439 9.5903 9.5903 k = 0.0000 0.0000 0.0000 ( 12533 PWs) bands (ev): -14.6700 -14.6700 -10.4623 -10.4623 -9.5018 -9.5018 -9.5018 -9.5018 -3.4890 -3.4890 -2.1348 -2.1348 -2.1348 -2.1348 -1.3342 -1.3342 -0.1421 -0.1421 -0.1421 -0.1421 -0.1409 -0.1409 2.6279 2.6279 2.6279 2.6279 2.7064 2.7064 2.8647 2.8647 3.2704 3.2704 3.2704 3.2704 8.8236 8.8236 8.9439 8.9439 8.9439 8.9439 9.5903 9.5903 k = 0.0098 0.0098 0.0098 ( 12539 PWs) bands (ev): -14.6700 -14.6700 -10.4618 -10.4618 -9.5021 -9.5021 -9.5021 -9.5021 -3.4888 -3.4888 -2.1345 -2.1345 -2.1344 -2.1344 -1.3442 -1.3442 -0.1407 -0.1407 -0.1398 -0.1398 -0.1318 -0.1318 2.6264 2.6264 2.6279 2.6279 2.7057 2.7057 2.8639 2.8639 3.2686 3.2686 3.2702 3.2702 8.8279 8.8279 8.9469 8.9469 8.9471 8.9471 9.5933 9.5934 k = 0.0196 0.0196 0.0196 ( 12545 PWs) bands (ev): -14.6699 -14.6699 -10.4604 -10.4604 -9.5030 -9.5030 -9.5030 -9.5030 -3.4883 -3.4883 -2.1339 -2.1339 -2.1332 -2.1332 -1.3730 -1.3730 -0.1364 -0.1364 -0.1351 -0.1351 -0.1031 -0.1031 2.6220 2.6220 2.6277 2.6277 2.7033 2.7033 2.8615 2.8615 3.2633 3.2633 3.2694 3.2694 8.8409 8.8409 8.9559 8.9559 8.9564 8.9564 9.6022 9.6023 k = 0.0294 0.0294 0.0294 ( 12581 PWs) bands (ev): -14.6698 -14.6698 -10.4580 -10.4580 -9.5045 -9.5045 -9.5045 -9.5045 -3.4875 -3.4875 -2.1328 -2.1328 -2.1312 -2.1312 -1.4182 -1.4182 -0.1293 -0.1293 -0.1272 -0.1272 -0.0581 -0.0581 2.6147 2.6147 2.6272 2.6272 2.6995 2.6995 2.8577 2.8577 3.2546 3.2546 3.2681 3.2681 8.8623 8.8623 8.9707 8.9707 8.9718 8.9718 9.6170 9.6170 k = 0.0392 0.0392 0.0392 ( 12602 PWs) bands (ev): -14.6695 -14.6695 -10.4547 -10.4547 -9.5066 -9.5066 -9.5065 -9.5065 -3.4863 -3.4863 -2.1313 -2.1313 -2.1286 -2.1286 -1.4765 -1.4765 -0.1193 -0.1193 -0.1163 -0.1163 -0.0002 -0.0002 2.6045 2.6045 2.6261 2.6261 2.6942 2.6942 2.8530 2.8530 3.2429 3.2429 3.2663 3.2663 8.8919 8.8919 8.9910 8.9910 8.9930 8.9930 9.6378 9.6378 k = 0.0490 0.0490 0.0490 ( 12596 PWs) bands (ev): -14.6692 -14.6692 -10.4505 -10.4505 -9.5093 -9.5093 -9.5092 -9.5092 -3.4849 -3.4849 -2.1295 -2.1295 -2.1255 -2.1255 -1.5448 -1.5448 -0.1064 -0.1064 -0.1022 -0.1022 0.0677 0.0677 2.5917 2.5917 2.6237 2.6237 2.6876 2.6876 2.8478 2.8478 3.2285 3.2285 3.2641 3.2641 8.9291 8.9291 9.0163 9.0163 9.0194 9.0194 9.6644 9.6644 k = 0.0588 0.0588 0.0588 ( 12578 PWs) bands (ev): -14.6689 -14.6689 -10.4453 -10.4453 -9.5125 -9.5125 -9.5124 -9.5124 -3.4832 -3.4832 -2.1273 -2.1273 -2.1221 -2.1221 -1.6201 -1.6201 -0.0906 -0.0906 -0.0849 -0.0849 0.1427 0.1427 2.5763 2.5763 2.6192 2.6192 2.6803 2.6803 2.8426 2.8426 3.2121 3.2121 3.2616 3.2616 8.9734 8.9734 9.0461 9.0461 9.0506 9.0506 9.6969 9.6969 k = 0.0686 0.0686 0.0686 ( 12593 PWs) bands (ev): -14.6685 -14.6685 -10.4392 -10.4392 -9.5163 -9.5163 -9.5162 -9.5162 -3.4813 -3.4813 -2.1250 -2.1250 -2.1189 -2.1189 -1.7003 -1.7003 -0.0720 -0.0720 -0.0646 -0.0646 0.2227 0.2227 2.5586 2.5586 2.6118 2.6118 2.6729 2.6729 2.8382 2.8382 3.1941 3.1941 3.2589 3.2589 9.0241 9.0241 9.0800 9.0800 9.0861 9.0861 9.7349 9.7349 k = 0.0784 0.0784 0.0784 ( 12599 PWs) bands (ev): -14.6680 -14.6680 -10.4322 -10.4322 -9.5207 -9.5207 -9.5204 -9.5204 -3.4792 -3.4792 -2.1224 -2.1224 -2.1168 -2.1168 -1.7828 -1.7828 -0.0504 -0.0504 -0.0411 -0.0411 0.3060 0.3060 2.5388 2.5388 2.6005 2.6005 2.6658 2.6658 2.8350 2.8350 3.1754 3.1754 3.2560 3.2560 9.0804 9.0804 9.1174 9.1174 9.1253 9.1253 9.7780 9.7780 k = 0.0882 0.0882 0.0882 ( 12581 PWs) bands (ev): -14.6675 -14.6675 -10.4242 -10.4242 -9.5255 -9.5255 -9.5252 -9.5252 -3.4770 -3.4770 -2.1198 -2.1198 -2.1175 -2.1175 -1.8648 -1.8648 -0.0259 -0.0259 -0.0145 -0.0145 0.3912 0.3912 2.5170 2.5170 2.5852 2.5852 2.6591 2.6591 2.8336 2.8336 3.1564 3.1564 3.2530 3.2530 9.1414 9.1414 9.1577 9.1577 9.1675 9.1675 9.8257 9.8257 k = 0.0980 0.0980 0.0980 ( 12587 PWs) bands (ev): -14.6670 -14.6670 -10.4154 -10.4154 -9.5308 -9.5308 -9.5305 -9.5305 -3.4748 -3.4748 -2.1263 -2.1263 -2.1171 -2.1171 -1.9404 -1.9404 0.0015 0.0015 0.0152 0.0152 0.4772 0.4772 2.4935 2.4935 2.5665 2.5665 2.6523 2.6523 2.8343 2.8343 3.1380 3.1380 3.2500 3.2500 9.2005 9.2005 9.2059 9.2059 9.2124 9.2124 9.8770 9.8770 k = 0.1078 0.1078 0.1078 ( 12587 PWs) bands (ev): -14.6664 -14.6664 -10.4056 -10.4056 -9.5366 -9.5366 -9.5362 -9.5362 -3.4725 -3.4725 -2.1552 -2.1552 -2.1145 -2.1145 -1.9970 -1.9970 0.0319 0.0319 0.0480 0.0480 0.5630 0.5630 2.4687 2.4687 2.5451 2.5451 2.6453 2.6453 2.8374 2.8374 3.1207 3.1207 3.2471 3.2471 9.2452 9.2452 9.2591 9.2591 9.2733 9.2733 9.9305 9.9305 k = 0.1176 0.1176 0.1176 ( 12587 PWs) bands (ev): -14.6657 -14.6657 -10.3950 -10.3950 -9.5428 -9.5428 -9.5424 -9.5424 -3.4703 -3.4703 -2.2141 -2.2141 -2.1120 -2.1120 -2.0242 -2.0242 0.0651 0.0651 0.0838 0.0838 0.6476 0.6476 2.4427 2.4427 2.5215 2.5215 2.6379 2.6379 2.8429 2.8429 3.1051 3.1051 3.2443 3.2443 9.2916 9.2916 9.3078 9.3078 9.3418 9.3418 9.9837 9.9837 k = 0.1275 0.1275 0.1275 ( 12587 PWs) bands (ev): -14.6650 -14.6650 -10.3834 -10.3834 -9.5495 -9.5495 -9.5489 -9.5489 -3.4681 -3.4681 -2.2929 -2.2929 -2.1098 -2.1098 -2.0319 -2.0319 0.1014 0.1014 0.1227 0.1227 0.7304 0.7304 2.4158 2.4158 2.4963 2.4963 2.6306 2.6306 2.8507 2.8507 3.0916 3.0916 3.2417 3.2417 9.3394 9.3394 9.3577 9.3577 9.4103 9.4103 10.0333 10.0333 k = 0.1373 0.1373 0.1373 ( 12575 PWs) bands (ev): -14.6643 -14.6643 -10.3710 -10.3710 -9.5564 -9.5564 -9.5559 -9.5559 -3.4662 -3.4662 -2.3797 -2.3797 -2.1078 -2.1078 -2.0317 -2.0317 0.1405 0.1405 0.1646 0.1646 0.8104 0.8104 2.3883 2.3883 2.4700 2.4700 2.6240 2.6240 2.8607 2.8607 3.0807 3.0807 3.2394 3.2394 9.3881 9.3881 9.4087 9.4087 9.4774 9.4774 10.0728 10.0728 k = 0.1471 0.1471 0.1471 ( 12572 PWs) bands (ev): -14.6636 -14.6636 -10.3578 -10.3578 -9.5638 -9.5638 -9.5631 -9.5631 -3.4644 -3.4644 -2.4696 -2.4696 -2.1063 -2.1063 -2.0286 -2.0286 0.1825 0.1825 0.2095 0.2095 0.8870 0.8870 2.3605 2.3605 2.4427 2.4427 2.6193 2.6193 2.8728 2.8728 3.0724 3.0724 3.2375 3.2375 9.4374 9.4374 9.4603 9.4603 9.5410 9.5410 10.0864 10.0864 k = 0.1569 0.1569 0.1569 ( 12563 PWs) bands (ev): -14.6628 -14.6628 -10.3438 -10.3438 -9.5714 -9.5714 -9.5707 -9.5707 -3.4629 -3.4629 -2.5606 -2.5606 -2.1052 -2.1052 -2.0243 -2.0243 0.2275 0.2275 0.2572 0.2572 0.9592 0.9592 2.3326 2.3326 2.4148 2.4148 2.6176 2.6176 2.8868 2.8868 3.0672 3.0672 3.2359 3.2359 9.4864 9.4864 9.5117 9.5117 9.5987 9.5987 10.0369 10.0369 k = 0.1667 0.1667 0.1667 ( 12545 PWs) bands (ev): -14.6620 -14.6620 -10.3289 -10.3289 -9.5793 -9.5793 -9.5785 -9.5785 -3.4618 -3.4618 -2.6518 -2.6518 -2.1046 -2.1046 -2.0198 -2.0198 0.2752 0.2752 0.3079 0.3079 1.0265 1.0265 2.3048 2.3048 2.3862 2.3862 2.6199 2.6199 2.9027 2.9027 3.0650 3.0650 3.2349 3.2349 9.5336 9.5336 9.5607 9.5607 9.6468 9.6468 9.9442 9.9442 k = 0.1765 0.1765 0.1765 ( 12551 PWs) bands (ev): -14.6612 -14.6612 -10.3133 -10.3133 -9.5874 -9.5874 -9.5865 -9.5865 -3.4611 -3.4611 -2.7426 -2.7426 -2.1045 -2.1045 -2.0155 -2.0155 0.3257 0.3257 0.3614 0.3614 1.0883 1.0883 2.2773 2.2773 2.3571 2.3571 2.6272 2.6272 2.9205 2.9205 3.0660 3.0660 3.2343 3.2343 9.5743 9.5743 9.5993 9.5993 9.6788 9.6788 9.8445 9.8445 k = 0.1863 0.1863 0.1863 ( 12548 PWs) bands (ev): -14.6604 -14.6604 -10.2969 -10.2969 -9.5957 -9.5957 -9.5948 -9.5948 -3.4608 -3.4608 -2.8328 -2.8328 -2.1051 -2.1051 -2.0118 -2.0118 0.3789 0.3789 0.4176 0.4176 1.1441 1.1441 2.2504 2.2504 2.3276 2.3276 2.6402 2.6402 2.9401 2.9401 3.0703 3.0703 3.2344 3.2344 9.5921 9.5921 9.5937 9.5937 9.6864 9.6864 9.7828 9.7828 k = 0.1961 0.1961 0.1961 ( 12548 PWs) bands (ev): -14.6596 -14.6596 -10.2798 -10.2798 -9.6042 -9.6042 -9.6032 -9.6032 -3.4609 -3.4609 -2.9220 -2.9220 -2.1063 -2.1063 -2.0090 -2.0090 0.4347 0.4347 0.4764 0.4764 1.1937 1.1937 2.2242 2.2242 2.2979 2.2979 2.6589 2.6589 2.9619 2.9619 3.0783 3.0783 3.2351 3.2351 9.5032 9.5032 9.5563 9.5563 9.6653 9.6653 9.7964 9.7964 k = 0.2059 0.2059 0.2059 ( 12554 PWs) bands (ev): -14.6588 -14.6588 -10.2620 -10.2620 -9.6128 -9.6128 -9.6117 -9.6117 -3.4616 -3.4616 -3.0101 -3.0101 -2.1082 -2.1082 -2.0072 -2.0072 0.4931 0.4931 0.5378 0.5378 1.2373 1.2373 2.1990 2.1990 2.2680 2.2680 2.6828 2.6828 2.9860 2.9860 3.0905 3.0905 3.2364 3.2364 9.3793 9.3793 9.4578 9.4578 9.6142 9.6142 9.8426 9.8427 k = 0.2157 0.2157 0.2157 ( 12572 PWs) bands (ev): -14.6580 -14.6580 -10.2437 -10.2437 -9.6215 -9.6215 -9.6204 -9.6204 -3.4629 -3.4629 -3.0967 -3.0967 -2.1108 -2.1108 -2.0067 -2.0067 0.5539 0.5539 0.6016 0.6016 1.2752 1.2752 2.1748 2.1748 2.2382 2.2382 2.7109 2.7109 3.0123 3.0123 3.1078 3.1078 3.2385 3.2385 9.2451 9.2451 9.3328 9.3328 9.5405 9.5405 9.8884 9.8884 k = 0.2255 0.2255 0.2255 ( 12551 PWs) bands (ev): -14.6572 -14.6572 -10.2247 -10.2247 -9.6303 -9.6303 -9.6291 -9.6291 -3.4649 -3.4649 -3.1818 -3.1818 -2.1141 -2.1141 -2.0074 -2.0074 0.6169 0.6169 0.6676 0.6676 1.3081 1.3081 2.1518 2.1518 2.2086 2.2086 2.7415 2.7415 3.0401 3.0401 3.1321 3.1321 3.2414 3.2414 9.1064 9.1064 9.1980 9.1980 9.4522 9.4522 9.9415 9.9415 k = 0.2353 0.2353 0.2353 ( 12551 PWs) bands (ev): -14.6564 -14.6564 -10.2052 -10.2052 -9.6391 -9.6391 -9.6378 -9.6378 -3.4677 -3.4677 -3.2650 -3.2650 -2.1180 -2.1180 -2.0096 -2.0096 0.6820 0.6820 0.7357 0.7357 1.3368 1.3368 2.1301 2.1301 2.1794 2.1794 2.7729 2.7729 3.0679 3.0679 3.1661 3.1661 3.2451 3.2451 8.9655 8.9655 9.0590 9.0590 9.3545 9.3545 9.9985 9.9985 k = 0.2451 0.2451 0.2451 ( 12551 PWs) bands (ev): -14.6556 -14.6556 -10.1853 -10.1853 -9.6478 -9.6478 -9.6465 -9.6465 -3.4720 -3.4720 -3.3456 -3.3456 -2.1227 -2.1227 -2.0132 -2.0132 0.7491 0.7491 0.8057 0.8057 1.3623 1.3623 2.1099 2.1099 2.1508 2.1508 2.8034 2.8034 3.0943 3.0943 3.2118 3.2118 3.2497 3.2497 8.8232 8.8232 8.9177 8.9177 9.2506 9.2506 10.0572 10.0572 k = 0.2549 0.2549 0.2549 ( 12554 PWs) bands (ev): -14.6549 -14.6549 -10.1649 -10.1649 -9.6566 -9.6566 -9.6551 -9.6551 -3.4813 -3.4813 -3.4200 -3.4200 -2.1279 -2.1279 -2.0182 -2.0182 0.8178 0.8178 0.8773 0.8773 1.3856 1.3856 2.0912 2.0912 2.1230 2.1230 2.8320 2.8320 3.1191 3.1191 3.2551 3.2551 3.2696 3.2696 8.6803 8.6803 8.7754 8.7754 9.1424 9.1424 10.1164 10.1165 k = 0.2647 0.2647 0.2647 ( 12551 PWs) bands (ev): -14.6541 -14.6541 -10.1442 -10.1442 -9.6652 -9.6652 -9.6637 -9.6637 -3.5208 -3.5208 -3.4627 -3.4627 -2.1337 -2.1337 -2.0248 -2.0248 0.8880 0.8880 0.9501 0.9501 1.4076 1.4076 2.0743 2.0743 2.0959 2.0959 2.8584 2.8584 3.1429 3.1429 3.2614 3.2614 3.3382 3.3382 8.5370 8.5370 8.6327 8.6327 9.0311 9.0311 10.1754 10.1754 k = 0.2745 0.2745 0.2745 ( 12563 PWs) bands (ev): -14.6534 -14.6534 -10.1232 -10.1232 -9.6737 -9.6737 -9.6722 -9.6722 -3.5906 -3.5906 -3.4736 -3.4736 -2.1401 -2.1401 -2.0327 -2.0327 0.9593 0.9593 1.0238 1.0238 1.4295 1.4295 2.0591 2.0591 2.0698 2.0698 2.8826 2.8826 3.1663 3.1663 3.2687 3.2687 3.4162 3.4162 8.3939 8.3939 8.4901 8.4901 8.9176 8.9176 10.2331 10.2331 k = 0.2843 0.2843 0.2843 ( 12557 PWs) bands (ev): -14.6527 -14.6527 -10.1020 -10.1020 -9.6821 -9.6821 -9.6805 -9.6805 -3.6633 -3.6633 -3.4799 -3.4799 -2.1469 -2.1469 -2.0421 -2.0421 1.0313 1.0313 1.0975 1.0975 1.4522 1.4522 2.0448 2.0448 2.0460 2.0460 2.9051 2.9051 3.1896 3.1896 3.2770 3.2770 3.5020 3.5020 8.2512 8.2512 8.3479 8.3479 8.8024 8.8024 10.2744 10.2745 k = 0.2941 0.2941 0.2941 ( 12557 PWs) bands (ev): -14.6520 -14.6520 -10.0807 -10.0807 -9.6903 -9.6903 -9.6887 -9.6887 -3.7349 -3.7349 -3.4857 -3.4857 -2.1542 -2.1542 -2.0527 -2.0527 1.1037 1.1037 1.1705 1.1705 1.4770 1.4770 2.0208 2.0208 2.0350 2.0350 2.9263 2.9263 3.2130 3.2130 3.2862 3.2862 3.5943 3.5943 8.1091 8.1091 8.2065 8.2065 8.6859 8.6859 10.2885 10.2885 k = 0.3039 0.3039 0.3039 ( 12566 PWs) bands (ev): -14.6514 -14.6514 -10.0594 -10.0594 -9.6984 -9.6984 -9.6967 -9.6967 -3.8044 -3.8044 -3.4914 -3.4914 -2.1618 -2.1618 -2.0644 -2.0644 1.1760 1.1760 1.2412 1.2412 1.5053 1.5053 1.9980 1.9980 2.0264 2.0264 2.9466 2.9466 3.2363 3.2363 3.2964 3.2964 3.6921 3.6921 7.9681 7.9681 8.0663 8.0663 8.5684 8.5684 10.2984 10.2984 k = 0.3137 0.3137 0.3137 ( 12551 PWs) bands (ev): -14.6508 -14.6508 -10.0382 -10.0382 -9.7062 -9.7062 -9.7044 -9.7044 -3.8717 -3.8717 -3.4974 -3.4974 -2.1698 -2.1698 -2.0771 -2.0771 1.2473 1.2473 1.3076 1.3076 1.5391 1.5391 1.9763 1.9763 2.0206 2.0206 2.9663 2.9663 3.2597 3.2597 3.3076 3.3076 3.7944 3.7944 7.8283 7.8283 7.9274 7.9274 8.4501 8.4501 10.3054 10.3054 k = 0.3235 0.3235 0.3235 ( 12554 PWs) bands (ev): -14.6502 -14.6502 -10.0171 -10.0171 -9.7137 -9.7137 -9.7119 -9.7119 -3.9365 -3.9365 -3.5035 -3.5035 -2.1779 -2.1779 -2.0906 -2.0906 1.3171 1.3171 1.3673 1.3673 1.5808 1.5808 1.9560 1.9560 2.0179 2.0179 2.9857 2.9857 3.2830 3.2830 3.3198 3.3198 3.9007 3.9007 7.6901 7.6901 7.7903 7.7903 8.3311 8.3311 10.3101 10.3101 k = 0.3333 0.3333 0.3333 ( 12565 PWs) bands (ev): -14.6496 -14.6496 -9.9963 -9.9963 -9.7210 -9.7210 -9.7192 -9.7192 -3.9988 -3.9988 -3.5098 -3.5098 -2.1862 -2.1862 -2.1047 -2.1047 1.3842 1.3842 1.4182 1.4182 1.6317 1.6317 1.9370 1.9370 2.0191 2.0191 3.0050 3.0050 3.3062 3.3062 3.3330 3.3330 4.0103 4.0103 7.5538 7.5538 7.6553 7.6553 8.2116 8.2116 10.3128 10.3128 k = 0.3431 0.3431 0.3431 ( 12553 PWs) bands (ev): -14.6491 -14.6491 -9.9759 -9.9759 -9.7280 -9.7280 -9.7261 -9.7261 -4.0583 -4.0583 -3.5162 -3.5162 -2.1945 -2.1945 -2.1194 -2.1194 1.4476 1.4476 1.4606 1.4606 1.6912 1.6912 1.9196 1.9196 2.0248 2.0248 3.0244 3.0244 3.3291 3.3291 3.3471 3.3471 4.1227 4.1227 7.4197 7.4197 7.5227 7.5227 8.0917 8.0917 10.3140 10.3140 k = 0.3529 0.3529 0.3529 ( 12544 PWs) bands (ev): -14.6486 -14.6486 -9.9559 -9.9559 -9.7346 -9.7346 -9.7327 -9.7327 -4.1151 -4.1151 -3.5227 -3.5227 -2.2028 -2.2028 -2.1343 -2.1343 1.4962 1.4962 1.5058 1.5058 1.7562 1.7562 1.9043 1.9043 2.0359 2.0359 3.0438 3.0438 3.3517 3.3517 3.3621 3.3621 4.2377 4.2377 7.2883 7.2883 7.3929 7.3929 7.9713 7.9713 10.3138 10.3138 k = 0.3627 0.3627 0.3627 ( 12577 PWs) bands (ev): -14.6482 -14.6482 -9.9365 -9.9365 -9.7410 -9.7410 -9.7390 -9.7390 -4.1688 -4.1688 -3.5291 -3.5291 -2.2109 -2.2109 -2.1492 -2.1492 1.5274 1.5274 1.5575 1.5575 1.8205 1.8205 1.8946 1.8946 2.0533 2.0533 3.0634 3.0634 3.3740 3.3740 3.3780 3.3780 4.3547 4.3547 7.1598 7.1598 7.2663 7.2663 7.8506 7.8506 10.3126 10.3126 k = 0.3725 0.3725 0.3725 ( 12571 PWs) bands (ev): -14.6477 -14.6477 -9.9178 -9.9178 -9.7469 -9.7469 -9.7450 -9.7450 -4.2195 -4.2195 -3.5355 -3.5355 -2.2189 -2.2189 -2.1641 -2.1641 1.5555 1.5555 1.6016 1.6016 1.8547 1.8547 1.9176 1.9176 2.0775 2.0775 3.0831 3.0831 3.3948 3.3948 3.3958 3.3958 4.4737 4.4737 7.0348 7.0348 7.1434 7.1434 7.7295 7.7295 10.3106 10.3106 k = 0.3824 0.3824 0.3824 ( 12571 PWs) bands (ev): -14.6473 -14.6473 -9.9000 -9.9000 -9.7525 -9.7525 -9.7506 -9.7506 -4.2670 -4.2670 -3.5418 -3.5418 -2.2267 -2.2267 -2.1786 -2.1786 1.5816 1.5816 1.6376 1.6376 1.8500 1.8500 1.9804 1.9804 2.1085 2.1085 3.1029 3.1029 3.4124 3.4124 3.4171 3.4171 4.5942 4.5942 6.9139 6.9139 7.0247 7.0247 7.6081 7.6081 10.3080 10.3080 k = 0.3922 0.3922 0.3922 ( 12577 PWs) bands (ev): -14.6470 -14.6470 -9.8830 -9.8830 -9.7577 -9.7577 -9.7557 -9.7557 -4.3112 -4.3112 -3.5478 -3.5478 -2.2341 -2.2341 -2.1927 -2.1927 1.6059 1.6059 1.6658 1.6658 1.8399 1.8399 2.0480 2.0480 2.1453 2.1453 3.1228 3.1228 3.4306 3.4306 3.4379 3.4379 4.7161 4.7161 6.7976 6.7976 6.9109 6.9109 7.4864 7.4864 10.3050 10.3050 k = 0.4020 0.4020 0.4020 ( 12556 PWs) bands (ev): -14.6467 -14.6467 -9.8671 -9.8671 -9.7625 -9.7625 -9.7605 -9.7605 -4.3520 -4.3520 -3.5536 -3.5536 -2.2411 -2.2411 -2.2061 -2.2061 1.6286 1.6286 1.6871 1.6871 1.8299 1.8299 2.1142 2.1142 2.1863 2.1863 3.1427 3.1427 3.4493 3.4493 3.4580 3.4580 4.8393 4.8393 6.6865 6.6865 6.8024 6.8024 7.3643 7.3643 10.3017 10.3017 k = 0.4118 0.4118 0.4118 ( 12559 PWs) bands (ev): -14.6464 -14.6464 -9.8523 -9.8523 -9.7669 -9.7669 -9.7649 -9.7649 -4.3893 -4.3893 -3.5591 -3.5591 -2.2476 -2.2476 -2.2188 -2.2188 1.6497 1.6497 1.7029 1.7029 1.8206 1.8206 2.1772 2.1772 2.2295 2.2295 3.1623 3.1623 3.4683 3.4683 3.4775 3.4775 4.9633 4.9633 6.5815 6.5815 6.7002 6.7002 7.2419 7.2419 10.2982 10.2982 k = 0.4216 0.4216 0.4216 ( 12568 PWs) bands (ev): -14.6461 -14.6461 -9.8388 -9.8388 -9.7709 -9.7709 -9.7688 -9.7688 -4.4229 -4.4229 -3.5642 -3.5642 -2.2536 -2.2536 -2.2305 -2.2305 1.6690 1.6690 1.7144 1.7144 1.8123 1.8123 2.2358 2.2358 2.2730 2.2730 3.1814 3.1814 3.4874 3.4874 3.4961 3.4961 5.0882 5.0882 6.4833 6.4833 6.6050 6.6050 7.1191 7.1191 10.2947 10.2947 k = 0.4314 0.4314 0.4314 ( 12580 PWs) bands (ev): -14.6459 -14.6459 -9.8266 -9.8266 -9.7744 -9.7744 -9.7723 -9.7723 -4.4529 -4.4529 -3.5688 -3.5688 -2.2591 -2.2591 -2.2411 -2.2411 1.6864 1.6864 1.7228 1.7228 1.8053 1.8053 2.2892 2.2892 2.3149 2.3149 3.1997 3.1997 3.5062 3.5062 3.5139 3.5139 5.2135 5.2135 6.3931 6.3931 6.5176 6.5176 6.9960 6.9960 10.2911 10.2911 k = 0.4412 0.4412 0.4412 ( 12574 PWs) bands (ev): -14.6457 -14.6457 -9.8159 -9.8159 -9.7774 -9.7774 -9.7754 -9.7754 -4.4790 -4.4790 -3.5729 -3.5729 -2.2639 -2.2639 -2.2505 -2.2505 1.7016 1.7016 1.7288 1.7288 1.7995 1.7995 2.3367 2.3367 2.3539 2.3539 3.2169 3.2169 3.5242 3.5242 3.5305 3.5305 5.3392 5.3392 6.3116 6.3116 6.4390 6.4390 6.8726 6.8726 10.2875 10.2875 k = 0.4510 0.4510 0.4510 ( 12571 PWs) bands (ev): -14.6455 -14.6455 -9.8066 -9.8066 -9.7800 -9.7800 -9.7780 -9.7780 -4.5013 -4.5013 -3.5765 -3.5765 -2.2681 -2.2681 -2.2587 -2.2587 1.7144 1.7144 1.7331 1.7331 1.7950 1.7950 2.3777 2.3777 2.3886 2.3886 3.2324 3.2324 3.5409 3.5409 3.5456 3.5456 5.4649 5.4649 6.2402 6.2402 6.3702 6.3702 6.7491 6.7491 10.2835 10.2835 k = 0.4608 0.4608 0.4608 ( 12577 PWs) bands (ev): -14.6454 -14.6454 -9.7990 -9.7990 -9.7821 -9.7821 -9.7801 -9.7801 -4.5196 -4.5196 -3.5795 -3.5795 -2.2715 -2.2715 -2.2654 -2.2654 1.7246 1.7246 1.7362 1.7362 1.7918 1.7918 2.4118 2.4118 2.4183 2.4183 3.2459 3.2459 3.5558 3.5558 3.5590 3.5590 5.5902 5.5902 6.1799 6.1799 6.3122 6.3122 6.6256 6.6256 10.2788 10.2788 k = 0.4706 0.4706 0.4706 ( 12577 PWs) bands (ev): -14.6453 -14.6453 -9.7931 -9.7931 -9.7837 -9.7837 -9.7818 -9.7818 -4.5339 -4.5339 -3.5819 -3.5819 -2.2742 -2.2742 -2.2708 -2.2708 1.7321 1.7321 1.7383 1.7383 1.7900 1.7900 2.4386 2.4386 2.4420 2.4420 3.2569 3.2569 3.5683 3.5683 3.5701 3.5701 5.7142 5.7142 6.1319 6.1319 6.2659 6.2659 6.5029 6.5029 10.2724 10.2724 k = 0.4804 0.4804 0.4804 ( 12580 PWs) bands (ev): -14.6452 -14.6452 -9.7890 -9.7890 -9.7845 -9.7845 -9.7830 -9.7830 -4.5442 -4.5442 -3.5836 -3.5836 -2.2762 -2.2762 -2.2746 -2.2746 1.7370 1.7370 1.7396 1.7396 1.7891 1.7891 2.4579 2.4579 2.4593 2.4593 3.2651 3.2651 3.5776 3.5776 3.5784 3.5784 5.8347 5.8347 6.0979 6.0979 6.2322 6.2322 6.3823 6.3823 10.2639 10.2639 k = 0.4902 0.4902 0.4902 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7873 -9.7873 -9.7844 -9.7844 -9.7837 -9.7837 -4.5503 -4.5503 -3.5846 -3.5846 -2.2774 -2.2774 -2.2770 -2.2770 1.7398 1.7398 1.7404 1.7404 1.7889 1.7889 2.4695 2.4695 2.4698 2.4698 3.2701 3.2701 3.5835 3.5835 3.5837 3.5837 5.9430 5.9430 6.0813 6.0813 6.2116 6.2116 6.2699 6.2699 10.2561 10.2561 k = 0.5000 0.5000 0.5000 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7871 -9.7871 -9.7839 -9.7839 -9.7839 -9.7839 -4.5524 -4.5524 -3.5849 -3.5849 -2.2778 -2.2778 -2.2778 -2.2778 1.7407 1.7407 1.7407 1.7407 1.7889 1.7889 2.4734 2.4734 2.4734 2.4734 3.2718 3.2718 3.5854 3.5854 3.5854 3.5854 5.9960 5.9960 6.0864 6.0864 6.2048 6.2048 6.2048 6.2048 10.2530 10.2530 k = 0.5000 0.5000 0.5000 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7871 -9.7871 -9.7839 -9.7839 -9.7839 -9.7839 -4.5524 -4.5524 -3.5849 -3.5849 -2.2778 -2.2778 -2.2778 -2.2778 1.7407 1.7407 1.7407 1.7407 1.7889 1.7889 2.4734 2.4734 2.4734 2.4734 3.2718 3.2718 3.5854 3.5854 3.5854 3.5854 5.9960 5.9960 6.0864 6.0864 6.2048 6.2048 6.2048 6.2048 10.2530 10.2530 k = 0.4881 0.5000 0.4881 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7873 -9.7873 -9.7843 -9.7843 -9.7837 -9.7837 -4.5504 -4.5504 -3.5846 -3.5846 -2.2773 -2.2773 -2.2770 -2.2770 1.7398 1.7398 1.7405 1.7405 1.7889 1.7889 2.4680 2.4680 2.4715 2.4715 3.2701 3.2701 3.5832 3.5832 3.5840 3.5840 5.9445 5.9445 6.0804 6.0804 6.2104 6.2104 6.2702 6.2702 10.2561 10.2561 k = 0.4762 0.5000 0.4762 ( 12580 PWs) bands (ev): -14.6452 -14.6452 -9.7886 -9.7886 -9.7850 -9.7850 -9.7829 -9.7829 -4.5443 -4.5443 -3.5836 -3.5836 -2.2761 -2.2761 -2.2748 -2.2748 1.7369 1.7369 1.7398 1.7398 1.7891 1.7891 2.4519 2.4519 2.4659 2.4659 3.2652 3.2652 3.5766 3.5766 3.5797 3.5797 5.8410 5.8410 6.0916 6.0916 6.2284 6.2284 6.3851 6.3851 10.2643 10.2643 k = 0.4643 0.5000 0.4643 ( 12580 PWs) bands (ev): -14.6452 -14.6452 -9.7918 -9.7918 -9.7854 -9.7854 -9.7813 -9.7813 -4.5342 -4.5342 -3.5819 -3.5819 -2.2741 -2.2741 -2.2711 -2.2711 1.7318 1.7318 1.7386 1.7386 1.7900 1.7900 2.4254 2.4254 2.4565 2.4565 3.2570 3.2570 3.5660 3.5660 3.5727 3.5727 5.7280 5.7280 6.1133 6.1133 6.2613 6.2613 6.5103 6.5103 10.2744 10.2744 k = 0.4524 0.5000 0.4524 ( 12580 PWs) bands (ev): -14.6454 -14.6454 -9.7966 -9.7966 -9.7857 -9.7857 -9.7788 -9.7788 -4.5202 -4.5202 -3.5796 -3.5796 -2.2713 -2.2713 -2.2659 -2.2659 1.7242 1.7242 1.7367 1.7367 1.7918 1.7918 2.3891 2.3891 2.4435 2.4435 3.2459 3.2459 3.5518 3.5518 3.5633 3.5633 5.6145 5.6145 6.1388 6.1388 6.3117 6.3117 6.6396 6.6396 10.2840 10.2840 k = 0.4405 0.5000 0.4405 ( 12560 PWs) bands (ev): -14.6455 -14.6455 -9.8028 -9.8028 -9.7861 -9.7861 -9.7755 -9.7755 -4.5022 -4.5022 -3.5766 -3.5766 -2.2678 -2.2678 -2.2594 -2.2594 1.7140 1.7140 1.7338 1.7338 1.7948 1.7948 2.3440 2.3440 2.4269 2.4269 3.2321 3.2321 3.5346 3.5346 3.5518 3.5518 5.5028 5.5028 6.1654 6.1654 6.3800 6.3800 6.7714 6.7714 10.2926 10.2926 k = 0.4286 0.5000 0.4286 ( 12560 PWs) bands (ev): -14.6457 -14.6457 -9.8104 -9.8104 -9.7865 -9.7865 -9.7715 -9.7715 -4.4804 -4.4804 -3.5731 -3.5731 -2.2635 -2.2635 -2.2516 -2.2516 1.7012 1.7012 1.7294 1.7294 1.7990 1.7990 2.2911 2.2911 2.4069 2.4069 3.2157 3.2157 3.5148 3.5148 3.5386 3.5386 5.3939 5.3939 6.1929 6.1929 6.4646 6.4646 6.9049 6.9049 10.3010 10.3010 k = 0.4167 0.5000 0.4167 ( 12548 PWs) bands (ev): -14.6458 -14.6458 -9.8192 -9.8192 -9.7870 -9.7870 -9.7668 -9.7668 -4.4548 -4.4548 -3.5690 -3.5690 -2.2584 -2.2584 -2.2426 -2.2426 1.6862 1.6862 1.7229 1.7229 1.8044 1.8044 2.2318 2.2318 2.3836 2.3836 3.1972 3.1972 3.4928 3.4928 3.5240 3.5240 5.2884 5.2884 6.2217 6.2217 6.5632 6.5632 7.0396 7.0396 10.3095 10.3095 k = 0.4048 0.5000 0.4048 ( 12536 PWs) bands (ev): -14.6461 -14.6461 -9.8292 -9.8292 -9.7876 -9.7876 -9.7614 -9.7614 -4.4255 -4.4255 -3.5645 -3.5645 -2.2527 -2.2527 -2.2325 -2.2325 1.6692 1.6692 1.7132 1.7132 1.8106 1.8106 2.1681 2.1681 2.3576 2.3576 3.1767 3.1767 3.4689 3.4689 3.5082 3.5082 5.1868 5.1868 6.2522 6.2522 6.6736 6.6736 7.1753 7.1753 10.3182 10.3182 k = 0.3929 0.5000 0.3929 ( 12536 PWs) bands (ev): -14.6463 -14.6463 -9.8402 -9.8402 -9.7882 -9.7882 -9.7554 -9.7554 -4.3927 -4.3927 -3.5594 -3.5594 -2.2463 -2.2463 -2.2214 -2.2214 1.6506 1.6506 1.6989 1.6989 1.8176 1.8176 2.1021 2.1021 2.3293 2.3293 3.1545 3.1545 3.4435 3.4435 3.4915 3.4915 5.0894 5.0894 6.2845 6.2845 6.7939 6.7939 7.3117 7.3117 10.3270 10.3270 k = 0.3810 0.5000 0.3810 ( 12544 PWs) bands (ev): -14.6466 -14.6466 -9.8523 -9.8523 -9.7888 -9.7888 -9.7487 -9.7487 -4.3564 -4.3564 -3.5540 -3.5540 -2.2393 -2.2393 -2.2094 -2.2094 1.6303 1.6303 1.6778 1.6778 1.8252 1.8252 2.0366 2.0366 2.2997 2.2997 3.1309 3.1309 3.4167 3.4167 3.4739 3.4739 4.9963 4.9963 6.3186 6.3186 6.9227 6.9227 7.4488 7.4488 10.3357 10.3357 k = 0.3690 0.5000 0.3690 ( 12544 PWs) bands (ev): -14.6469 -14.6469 -9.8652 -9.8652 -9.7894 -9.7894 -9.7415 -9.7415 -4.3167 -4.3167 -3.5482 -3.5482 -2.2317 -2.2317 -2.1967 -2.1967 1.6080 1.6080 1.6479 1.6479 1.8329 1.8329 1.9745 1.9745 2.2699 2.2699 3.1060 3.1060 3.3889 3.3889 3.4555 3.4555 4.9079 4.9079 6.3544 6.3544 7.0587 7.0587 7.5863 7.5863 10.3443 10.3443 k = 0.3571 0.5000 0.3571 ( 12536 PWs) bands (ev): -14.6472 -14.6472 -9.8790 -9.8790 -9.7900 -9.7900 -9.7337 -9.7337 -4.2739 -4.2739 -3.5421 -3.5421 -2.2235 -2.2235 -2.1834 -2.1834 1.5800 1.5800 1.6108 1.6108 1.8405 1.8405 1.9185 1.9185 2.2414 2.2414 3.0800 3.0800 3.3604 3.3604 3.4362 3.4362 4.8243 4.8243 6.3917 6.3917 7.2007 7.2007 7.7240 7.7240 10.3525 10.3525 k = 0.3452 0.5000 0.3452 ( 12552 PWs) bands (ev): -14.6476 -14.6476 -9.8935 -9.8935 -9.7906 -9.7906 -9.7254 -9.7254 -4.2281 -4.2281 -3.5358 -3.5358 -2.2149 -2.2149 -2.1698 -2.1698 1.5334 1.5334 1.5786 1.5786 1.8443 1.8443 1.8718 1.8718 2.2163 2.2163 3.0531 3.0531 3.3314 3.3314 3.4162 3.4162 4.7455 4.7455 6.4303 6.4303 7.3479 7.3479 7.8620 7.8620 10.3600 10.3600 k = 0.3333 0.5000 0.3333 ( 12560 PWs) bands (ev): -14.6480 -14.6480 -9.9085 -9.9085 -9.7912 -9.7912 -9.7166 -9.7166 -4.1794 -4.1794 -3.5292 -3.5292 -2.2058 -2.2058 -2.1559 -2.1559 1.4677 1.4677 1.5539 1.5539 1.8142 1.8142 1.8623 1.8623 2.1964 2.1964 3.0254 3.0254 3.3020 3.3020 3.3953 3.3953 4.6716 4.6716 6.4698 6.4698 7.4995 7.4995 8.0000 8.0000 10.3669 10.3669 k = 0.3214 0.5000 0.3214 ( 12558 PWs) bands (ev): -14.6484 -14.6484 -9.9241 -9.9241 -9.7917 -9.7917 -9.7074 -9.7074 -4.1279 -4.1279 -3.5226 -3.5226 -2.1964 -2.1964 -2.1419 -2.1419 1.3916 1.3916 1.5310 1.5310 1.7677 1.7677 1.8694 1.8694 2.1831 2.1831 2.9971 2.9971 3.2725 3.2725 3.3735 3.3735 4.6026 4.6026 6.5101 6.5101 7.6547 7.6547 8.1380 8.1380 10.3728 10.3728 k = 0.3095 0.5000 0.3095 ( 12560 PWs) bands (ev): -14.6488 -14.6488 -9.9401 -9.9401 -9.7922 -9.7922 -9.6978 -9.6978 -4.0739 -4.0739 -3.5158 -3.5158 -2.1866 -2.1866 -2.1280 -2.1280 1.3094 1.3094 1.5078 1.5078 1.7182 1.7182 1.8778 1.8778 2.1770 2.1770 2.9684 2.9684 3.2431 3.2431 3.3509 3.3509 4.5383 4.5383 6.5510 6.5510 7.8130 7.8130 8.2757 8.2757 10.3779 10.3779 k = 0.2976 0.5000 0.2976 ( 12552 PWs) bands (ev): -14.6492 -14.6492 -9.9563 -9.9563 -9.7927 -9.7927 -9.6878 -9.6878 -4.0175 -4.0175 -3.5090 -3.5090 -2.1766 -2.1766 -2.1144 -2.1144 1.2239 1.2239 1.4823 1.4823 1.6672 1.6672 1.8868 1.8868 2.1780 2.1780 2.9393 2.9393 3.2139 3.2139 3.3273 3.3273 4.4786 4.4786 6.5921 6.5921 7.9737 7.9737 8.4133 8.4133 10.3819 10.3819 k = 0.2857 0.5000 0.2857 ( 12550 PWs) bands (ev): -14.6497 -14.6497 -9.9728 -9.9728 -9.7931 -9.7931 -9.6776 -9.6776 -3.9590 -3.9590 -3.5022 -3.5022 -2.1663 -2.1663 -2.1011 -2.1011 1.1367 1.1367 1.4511 1.4511 1.6182 1.6182 1.8964 1.8964 2.1852 2.1852 2.9100 2.9100 3.1851 3.1851 3.3029 3.3029 4.4233 4.4233 6.6333 6.6333 8.1364 8.1364 8.5504 8.5504 10.3850 10.3850 k = 0.2738 0.5000 0.2738 ( 12550 PWs) bands (ev): -14.6501 -14.6501 -9.9894 -9.9894 -9.7934 -9.7934 -9.6671 -9.6671 -3.8985 -3.8985 -3.4954 -3.4954 -2.1559 -2.1559 -2.0885 -2.0885 1.0491 1.0491 1.4094 1.4094 1.5767 1.5767 1.9067 1.9067 2.1976 2.1976 2.8807 2.8807 3.1567 3.1567 3.2776 3.2776 4.3723 4.3723 6.6743 6.6743 8.3005 8.3005 8.6869 8.6869 10.3872 10.3872 k = 0.2619 0.5000 0.2619 ( 12542 PWs) bands (ev): -14.6506 -14.6506 -10.0060 -10.0060 -9.7936 -9.7936 -9.6565 -9.6565 -3.8363 -3.8363 -3.4886 -3.4886 -2.1454 -2.1454 -2.0765 -2.0765 0.9621 0.9621 1.3538 1.3538 1.5469 1.5469 1.9178 1.9178 2.2144 2.2144 2.8515 2.8515 3.1289 3.1289 3.2514 3.2514 4.3251 4.3251 6.7149 6.7149 8.4657 8.4657 8.8229 8.8229 10.3885 10.3885 k = 0.2500 0.5000 0.2500 ( 12566 PWs) bands (ev): -14.6511 -14.6511 -10.0225 -10.0225 -9.7938 -9.7938 -9.6457 -9.6457 -3.7728 -3.7728 -3.4817 -3.4817 -2.1349 -2.1349 -2.0653 -2.0653 0.8763 0.8763 1.2860 1.2860 1.5282 1.5282 1.9298 1.9298 2.2348 2.2348 2.8225 2.8225 3.1017 3.1017 3.2244 3.2244 4.2817 4.2817 6.7548 6.7548 8.6313 8.6313 8.9579 8.9579 10.3892 10.3892 k = 0.2381 0.5000 0.2381 ( 12542 PWs) bands (ev): -14.6516 -14.6516 -10.0388 -10.0388 -9.7938 -9.7938 -9.6349 -9.6349 -3.7083 -3.7083 -3.4746 -3.4746 -2.1244 -2.1244 -2.0550 -2.0550 0.7922 0.7922 1.2098 1.2098 1.5176 1.5176 1.9426 1.9426 2.2579 2.2579 2.7938 2.7938 3.0753 3.0753 3.1966 3.1966 4.2417 4.2417 6.7939 6.7939 8.7970 8.7970 9.0920 9.0920 10.3893 10.3893 k = 0.2262 0.5000 0.2262 ( 12552 PWs) bands (ev): -14.6521 -14.6521 -10.0548 -10.0548 -9.7938 -9.7938 -9.6241 -9.6241 -3.6435 -3.6435 -3.4667 -3.4667 -2.1140 -2.1140 -2.0457 -2.0457 0.7103 0.7103 1.1281 1.1281 1.5130 1.5130 1.9564 1.9564 2.2833 2.2833 2.7656 2.7656 3.0497 3.0497 3.1681 3.1681 4.2048 4.2048 6.8320 6.8320 8.9622 8.9622 9.2249 9.2249 10.3891 10.3891 k = 0.2143 0.5000 0.2143 ( 12544 PWs) bands (ev): -14.6526 -14.6526 -10.0705 -10.0705 -9.7938 -9.7938 -9.6133 -9.6133 -3.5803 -3.5803 -3.4566 -3.4566 -2.1038 -2.1038 -2.0374 -2.0374 0.6309 0.6309 1.0429 1.0429 1.5129 1.5129 1.9711 1.9711 2.3105 2.3105 2.7379 2.7379 3.0250 3.0250 3.1391 3.1391 4.1707 4.1707 6.8689 6.8689 9.1265 9.1265 9.3563 9.3563 10.3885 10.3885 k = 0.2024 0.5000 0.2024 ( 12556 PWs) bands (ev): -14.6532 -14.6532 -10.0858 -10.0858 -9.7936 -9.7936 -9.6027 -9.6027 -3.5240 -3.5240 -3.4392 -3.4392 -2.0938 -2.0938 -2.0300 -2.0300 0.5543 0.5543 0.9556 0.9556 1.5168 1.5168 1.9868 1.9868 2.3390 2.3390 2.7109 2.7109 3.0011 3.0011 3.1095 3.1095 4.1393 4.1393 6.9043 6.9043 9.2892 9.2892 9.4861 9.4861 10.3878 10.3878 k = 0.1905 0.5000 0.1905 ( 12564 PWs) bands (ev): -14.6537 -14.6537 -10.1006 -10.1006 -9.7934 -9.7934 -9.5922 -9.5922 -3.4875 -3.4875 -3.4019 -3.4019 -2.0841 -2.0841 -2.0237 -2.0237 0.4808 0.4808 0.8671 0.8671 1.5240 1.5240 2.0034 2.0034 2.3684 2.3684 2.6846 2.6846 2.9782 2.9782 3.0796 3.0796 4.1102 4.1102 6.9382 6.9382 9.4496 9.4496 9.6141 9.6141 10.3870 10.3870 k = 0.1786 0.5000 0.1786 ( 12558 PWs) bands (ev): -14.6541 -14.6541 -10.1149 -10.1149 -9.7931 -9.7931 -9.5820 -9.5820 -3.4710 -3.4710 -3.3448 -3.3448 -2.0748 -2.0748 -2.0183 -2.0183 0.4107 0.4107 0.7783 0.7783 1.5342 1.5342 2.0208 2.0208 2.3982 2.3982 2.6593 2.6593 2.9562 2.9562 3.0497 3.0497 4.0832 4.0832 6.9704 6.9704 9.6070 9.6070 9.7400 9.7400 10.3863 10.3863 k = 0.1667 0.5000 0.1667 ( 12574 PWs) bands (ev): -14.6546 -14.6546 -10.1285 -10.1285 -9.7928 -9.7928 -9.5721 -9.5721 -3.4624 -3.4624 -3.2804 -3.2804 -2.0659 -2.0659 -2.0138 -2.0138 0.3440 0.3440 0.6899 0.6899 1.5470 1.5470 2.0391 2.0391 2.4279 2.4279 2.6350 2.6350 2.9349 2.9349 3.0201 3.0201 4.0582 4.0582 7.0007 7.0007 9.7602 9.7602 9.8638 9.8638 10.3857 10.3857 k = 0.1548 0.5000 0.1548 ( 12558 PWs) bands (ev): -14.6551 -14.6551 -10.1414 -10.1414 -9.7924 -9.7924 -9.5626 -9.5626 -3.4566 -3.4566 -3.2142 -3.2142 -2.0574 -2.0574 -2.0101 -2.0101 0.2810 0.2810 0.6027 0.6027 1.5620 1.5620 2.0582 2.0582 2.4570 2.4570 2.6120 2.6120 2.9142 2.9142 2.9913 2.9913 4.0350 4.0350 7.0291 7.0291 9.9074 9.9074 9.9859 9.9859 10.3852 10.3852 k = 0.1429 0.5000 0.1429 ( 12564 PWs) bands (ev): -14.6555 -14.6555 -10.1536 -10.1536 -9.7920 -9.7920 -9.5535 -9.5535 -3.4521 -3.4521 -3.1480 -3.1480 -2.0495 -2.0495 -2.0071 -2.0071 0.2218 0.2218 0.5174 0.5174 1.5789 1.5789 2.0780 2.0780 2.4845 2.4845 2.5910 2.5910 2.8934 2.8934 2.9642 2.9642 4.0135 4.0135 7.0555 7.0555 10.0455 10.0455 10.1077 10.1077 10.3851 10.3851 k = 0.1310 0.5000 0.1310 ( 12566 PWs) bands (ev): -14.6560 -14.6560 -10.1650 -10.1650 -9.7915 -9.7915 -9.5449 -9.5449 -3.4484 -3.4484 -3.0828 -3.0828 -2.0423 -2.0423 -2.0047 -2.0047 0.1665 0.1665 0.4347 0.4347 1.5972 1.5972 2.0985 2.0985 2.5079 2.5079 2.5738 2.5738 2.8719 2.8719 2.9398 2.9398 3.9935 3.9935 7.0797 7.0797 10.1702 10.1702 10.2306 10.2306 10.3856 10.3856 k = 0.1190 0.5000 0.1190 ( 12566 PWs) bands (ev): -14.6564 -14.6564 -10.1755 -10.1755 -9.7911 -9.7911 -9.5368 -9.5368 -3.4454 -3.4454 -3.0193 -3.0193 -2.0357 -2.0357 -2.0027 -2.0027 0.1151 0.1151 0.3554 0.3554 1.6165 1.6165 2.1193 2.1193 2.5195 2.5195 2.5679 2.5679 2.8488 2.8488 2.9194 2.9194 3.9750 3.9750 7.1017 7.1017 10.2789 10.2789 10.3505 10.3505 10.3898 10.3898 k = 0.1071 0.5000 0.1071 ( 12560 PWs) bands (ev): -14.6568 -14.6568 -10.1852 -10.1852 -9.7906 -9.7906 -9.5293 -9.5293 -3.4428 -3.4428 -2.9584 -2.9584 -2.0300 -2.0300 -2.0009 -2.0009 0.0678 0.0678 0.2803 0.2803 1.6363 1.6363 2.1405 2.1405 2.5125 2.5125 2.5795 2.5795 2.8241 2.8241 2.9035 2.9035 3.9579 3.9579 7.1215 7.1215 10.3526 10.3526 10.4134 10.4134 10.4589 10.4589 k = 0.0952 0.5000 0.0952 ( 12562 PWs) bands (ev): -14.6571 -14.6571 -10.1940 -10.1940 -9.7902 -9.7902 -9.5225 -9.5225 -3.4407 -3.4407 -2.9006 -2.9006 -2.0253 -2.0253 -1.9992 -1.9992 0.0243 0.0243 0.2104 0.2104 1.6561 1.6561 2.1617 2.1617 2.4984 2.4984 2.5969 2.5969 2.7981 2.7981 2.8922 2.8922 3.9422 3.9422 7.1391 7.1391 10.3654 10.3654 10.4818 10.4818 10.5194 10.5194 k = 0.0833 0.5000 0.0833 ( 12546 PWs) bands (ev): -14.6574 -14.6574 -10.2018 -10.2018 -9.7898 -9.7898 -9.5164 -9.5164 -3.4389 -3.4389 -2.8467 -2.8467 -2.0215 -2.0215 -1.9975 -1.9975 -0.0153 -0.0153 0.1468 0.1468 1.6755 1.6755 2.1826 2.1826 2.4834 2.4834 2.6134 2.6134 2.7719 2.7719 2.8848 2.8848 3.9281 3.9281 7.1545 7.1545 10.3638 10.3638 10.5011 10.5011 10.5865 10.5865 k = 0.0714 0.5000 0.0714 ( 12552 PWs) bands (ev): -14.6577 -14.6577 -10.2086 -10.2086 -9.7894 -9.7894 -9.5109 -9.5109 -3.4374 -3.4374 -2.7976 -2.7976 -2.0188 -2.0188 -1.9956 -1.9956 -0.0512 -0.0512 0.0904 0.0904 1.6937 1.6937 2.2030 2.2030 2.4693 2.4693 2.6271 2.6271 2.7465 2.7465 2.8808 2.8808 3.9155 3.9155 7.1677 7.1677 10.3584 10.3584 10.4960 10.4960 10.6591 10.6591 k = 0.0595 0.5000 0.0595 ( 12576 PWs) bands (ev): -14.6579 -14.6579 -10.2144 -10.2144 -9.7890 -9.7890 -9.5063 -9.5063 -3.4362 -3.4362 -2.7541 -2.7541 -2.0170 -2.0170 -1.9936 -1.9936 -0.0834 -0.0834 0.0424 0.0424 1.7104 1.7104 2.2222 2.2222 2.4567 2.4567 2.6374 2.6374 2.7230 2.7230 2.8795 2.8795 3.9045 3.9045 7.1787 7.1787 10.3505 10.3505 10.4882 10.4882 10.6508 10.6508 k = 0.0476 0.5000 0.0476 ( 12576 PWs) bands (ev): -14.6581 -14.6581 -10.2192 -10.2192 -9.7887 -9.7887 -9.5025 -9.5025 -3.4352 -3.4352 -2.7170 -2.7170 -2.0158 -2.0158 -1.9917 -1.9917 -0.1117 -0.1117 0.0033 0.0033 1.7250 1.7250 2.2397 2.2397 2.4460 2.4460 2.6439 2.6439 2.7027 2.7027 2.8801 2.8801 3.8953 3.8953 7.1877 7.1877 10.3409 10.3409 10.4808 10.4808 10.6188 10.6188 k = 0.0357 0.5000 0.0357 ( 12570 PWs) bands (ev): -14.6583 -14.6583 -10.2230 -10.2230 -9.7885 -9.7885 -9.4994 -9.4994 -3.4345 -3.4345 -2.6871 -2.6871 -2.0152 -2.0152 -1.9901 -1.9901 -0.1355 -0.1355 -0.0264 -0.0264 1.7369 1.7369 2.2547 2.2547 2.4375 2.4375 2.6461 2.6461 2.6874 2.6874 2.8818 2.8818 3.8880 3.8880 7.1946 7.1946 10.3309 10.3309 10.4747 10.4747 10.5959 10.5959 k = 0.0238 0.5000 0.0238 ( 12574 PWs) bands (ev): -14.6584 -14.6584 -10.2257 -10.2257 -9.7883 -9.7883 -9.4973 -9.4973 -3.4340 -3.4340 -2.6652 -2.6652 -2.0148 -2.0148 -1.9888 -1.9888 -0.1536 -0.1536 -0.0470 -0.0470 1.7458 1.7458 2.2663 2.2663 2.4313 2.4313 2.6439 2.6439 2.6788 2.6788 2.8836 2.8836 3.8827 3.8827 7.1995 7.1995 10.3221 10.3221 10.4702 10.4702 10.5809 10.5809 k = 0.0119 0.5000 0.0119 ( 12572 PWs) bands (ev): -14.6584 -14.6584 -10.2273 -10.2273 -9.7882 -9.7882 -9.4960 -9.4960 -3.4337 -3.4337 -2.6518 -2.6518 -2.0146 -2.0146 -1.9880 -1.9880 -0.1651 -0.1651 -0.0591 -0.0591 1.7513 1.7513 2.2737 2.2737 2.4276 2.4276 2.6400 2.6400 2.6754 2.6754 2.8850 2.8850 3.8795 3.8795 7.2024 7.2024 10.3161 10.3161 10.4675 10.4675 10.5727 10.5727 k = 0.0000 0.5000-0.0000 ( 12556 PWs) bands (ev): -14.6585 -14.6585 -10.2278 -10.2278 -9.7882 -9.7882 -9.4955 -9.4955 -3.4336 -3.4336 -2.6473 -2.6473 -2.0146 -2.0146 -1.9877 -1.9877 -0.1690 -0.1690 -0.0631 -0.0631 1.7532 1.7532 2.2762 2.2762 2.4263 2.4263 2.6383 2.6383 2.6747 2.6747 2.8856 2.8856 3.8784 3.8784 7.2033 7.2033 10.3140 10.3140 10.4666 10.4666 10.5700 10.5700 k = 0.5000 0.5000-0.0000 ( 12536 PWs) bands (ev): -14.6504 -14.6504 -9.8870 -9.8870 -9.8015 -9.8015 -9.8004 -9.8004 -3.6383 -3.6383 -3.4607 -3.4607 -2.1041 -2.1041 -2.0001 -2.0001 0.1189 0.1189 1.1880 1.1880 2.1761 2.1761 2.2019 2.2019 2.2954 2.2954 2.5052 2.5052 2.5108 2.5108 3.4552 3.4552 4.9754 4.9754 6.6601 6.6601 6.8358 6.8358 10.6391 10.6391 10.7204 10.7204 k = 0.5000 0.5000 0.0167 ( 12536 PWs) bands (ev): -14.6504 -14.6504 -9.8867 -9.8867 -9.8015 -9.8015 -9.8004 -9.8004 -3.6417 -3.6417 -3.4611 -3.4611 -2.1046 -2.1046 -2.0010 -2.0010 0.1250 0.1250 1.1897 1.1897 2.1727 2.1727 2.1905 2.1905 2.3083 2.3083 2.4906 2.4906 2.5304 2.5304 3.4554 3.4554 4.9760 4.9760 6.6587 6.6587 6.8344 6.8344 10.5940 10.5940 10.7549 10.7549 k = 0.5000 0.5000 0.0333 ( 12532 PWs) bands (ev): -14.6504 -14.6504 -9.8859 -9.8859 -9.8013 -9.8013 -9.8002 -9.8002 -3.6518 -3.6518 -3.4621 -3.4621 -2.1061 -2.1061 -2.0036 -2.0036 0.1431 0.1431 1.1945 1.1945 2.1630 2.1630 2.1664 2.1664 2.3373 2.3373 2.4779 2.4779 2.5572 2.5572 3.4558 3.4558 4.9778 4.9778 6.6546 6.6546 6.8300 6.8300 10.5142 10.5142 10.8029 10.8029 k = 0.5000 0.5000 0.0500 ( 12528 PWs) bands (ev): -14.6503 -14.6503 -9.8846 -9.8846 -9.8011 -9.8011 -9.8000 -9.8000 -3.6682 -3.6682 -3.4638 -3.4638 -2.1086 -2.1086 -2.0078 -2.0078 0.1729 0.1729 1.2025 1.2025 2.1389 2.1389 2.1482 2.1482 2.3727 2.3727 2.4688 2.4688 2.5886 2.5886 3.4564 3.4564 4.9809 4.9809 6.6477 6.6477 6.8228 6.8228 10.4210 10.4210 10.8434 10.8434 k = 0.5000 0.5000 0.0667 ( 12508 PWs) bands (ev): -14.6502 -14.6502 -9.8828 -9.8828 -9.8008 -9.8008 -9.7997 -9.7997 -3.6907 -3.6907 -3.4662 -3.4662 -2.1120 -2.1120 -2.0137 -2.0137 0.2141 0.2141 1.2136 1.2136 2.1113 2.1113 2.1295 2.1295 2.4113 2.4113 2.4625 2.4625 2.6239 2.6239 3.4574 3.4574 4.9852 4.9852 6.6382 6.6382 6.8128 6.8128 10.3172 10.3172 10.8738 10.8738 k = 0.5000 0.5000 0.0833 ( 12508 PWs) bands (ev): -14.6501 -14.6501 -9.8805 -9.8805 -9.8005 -9.8005 -9.7993 -9.7993 -3.7187 -3.7187 -3.4692 -3.4692 -2.1162 -2.1162 -2.0211 -2.0211 0.2660 0.2660 1.2275 1.2275 2.0845 2.0845 2.1084 2.1084 2.4521 2.4521 2.4583 2.4583 2.6625 2.6625 3.4586 3.4586 4.9907 4.9907 6.6261 6.6261 6.8001 6.8001 10.2036 10.2036 10.8939 10.8939 k = 0.5000 0.5000 0.1000 ( 12516 PWs) bands (ev): -14.6499 -14.6499 -9.8777 -9.8777 -9.8000 -9.8000 -9.7989 -9.7989 -3.7515 -3.7515 -3.4728 -3.4728 -2.1214 -2.1214 -2.0299 -2.0299 0.3278 0.3278 1.2442 1.2442 2.0591 2.0591 2.0858 2.0858 2.4555 2.4555 2.4945 2.4945 2.7037 2.7037 3.4601 3.4601 4.9976 4.9976 6.6114 6.6114 6.7847 6.7847 10.0807 10.0807 10.9038 10.9038 k = 0.5000 0.5000 0.1167 ( 12504 PWs) bands (ev): -14.6498 -14.6498 -9.8745 -9.8745 -9.7995 -9.7995 -9.7983 -9.7983 -3.7885 -3.7885 -3.4770 -3.4770 -2.1273 -2.1273 -2.0400 -2.0400 0.3989 0.3989 1.2635 1.2635 2.0352 2.0352 2.0626 2.0626 2.4538 2.4538 2.5381 2.5381 2.7470 2.7470 3.4619 3.4619 5.0058 5.0058 6.5943 6.5943 6.7667 6.7667 9.9491 9.9491 10.9041 10.9041 k = 0.5000 0.5000 0.1333 ( 12512 PWs) bands (ev): -14.6496 -14.6496 -9.8708 -9.8708 -9.7990 -9.7990 -9.7977 -9.7977 -3.8290 -3.8290 -3.4817 -3.4817 -2.1339 -2.1339 -2.0512 -2.0512 0.4782 0.4782 1.2850 1.2850 2.0129 2.0129 2.0394 2.0394 2.4528 2.4528 2.5827 2.5827 2.7922 2.7922 3.4640 3.4640 5.0154 5.0154 6.5750 6.5750 6.7463 6.7463 9.8092 9.8092 10.8955 10.8955 k = 0.5000 0.5000 0.1500 ( 12524 PWs) bands (ev): -14.6493 -14.6493 -9.8668 -9.8668 -9.7983 -9.7983 -9.7970 -9.7970 -3.8723 -3.8723 -3.4868 -3.4868 -2.1412 -2.1412 -2.0634 -2.0634 0.5649 0.5649 1.3085 1.3085 1.9923 1.9923 2.0166 2.0166 2.4524 2.4524 2.6281 2.6281 2.8387 2.8387 3.4664 3.4664 5.0265 5.0265 6.5535 6.5535 6.7236 6.7236 9.6616 9.6616 10.8791 10.8791 k = 0.5000 0.5000 0.1667 ( 12556 PWs) bands (ev): -14.6491 -14.6491 -9.8625 -9.8625 -9.7977 -9.7977 -9.7963 -9.7963 -3.9177 -3.9177 -3.4923 -3.4923 -2.1490 -2.1490 -2.0764 -2.0764 0.6581 0.6581 1.3338 1.3338 1.9734 1.9734 1.9944 1.9944 2.4525 2.4525 2.6740 2.6740 2.8863 2.8863 3.4691 3.4691 5.0392 5.0392 6.5300 6.5300 6.6987 6.6987 9.5067 9.5067 10.8559 10.8559 k = 0.5000 0.5000 0.1833 ( 12548 PWs) bands (ev): -14.6489 -14.6489 -9.8578 -9.8578 -9.7969 -9.7969 -9.7956 -9.7956 -3.9645 -3.9645 -3.4982 -3.4982 -2.1572 -2.1572 -2.0900 -2.0900 0.7567 0.7567 1.3606 1.3606 1.9564 1.9564 1.9730 1.9730 2.4529 2.4529 2.7203 2.7203 2.9347 2.9347 3.4722 3.4722 5.0535 5.0535 6.5047 6.5047 6.6720 6.6720 9.3453 9.3453 10.8271 10.8271 k = 0.5000 0.5000 0.2000 ( 12548 PWs) bands (ev): -14.6486 -14.6486 -9.8529 -9.8529 -9.7962 -9.7962 -9.7948 -9.7948 -4.0121 -4.0121 -3.5043 -3.5043 -2.1659 -2.1659 -2.1041 -2.1041 0.8598 0.8598 1.3885 1.3885 1.9414 1.9414 1.9526 1.9526 2.4536 2.4536 2.7665 2.7665 2.9836 2.9836 3.4756 3.4756 5.0697 5.0697 6.4778 6.4778 6.6435 6.6435 9.1780 9.1780 10.7939 10.7939 k = 0.5000 0.5000 0.2167 ( 12548 PWs) bands (ev): -14.6483 -14.6483 -9.8479 -9.8479 -9.7954 -9.7954 -9.7939 -9.7939 -4.0600 -4.0600 -3.5106 -3.5106 -2.1747 -2.1747 -2.1185 -2.1185 0.9661 0.9661 1.4172 1.4172 1.9285 1.9285 1.9333 1.9333 2.4544 2.4544 2.8126 2.8126 3.0327 3.0327 3.4794 3.4794 5.0879 5.0879 6.4496 6.4496 6.6135 6.6135 9.0056 9.0056 10.7574 10.7574 k = 0.5000 0.5000 0.2333 ( 12568 PWs) bands (ev): -14.6481 -14.6481 -9.8426 -9.8426 -9.7946 -9.7946 -9.7931 -9.7931 -4.1076 -4.1076 -3.5171 -3.5171 -2.1838 -2.1838 -2.1331 -2.1331 1.0745 1.0745 1.4464 1.4464 1.9151 1.9151 1.9179 1.9179 2.4555 2.4555 2.8581 2.8581 3.0817 3.0817 3.4836 3.4836 5.1084 5.1084 6.4203 6.4203 6.5823 6.5823 8.8290 8.8290 10.7187 10.7187 k = 0.5000 0.5000 0.2500 ( 12548 PWs) bands (ev): -14.6478 -14.6478 -9.8373 -9.8373 -9.7938 -9.7938 -9.7922 -9.7922 -4.1545 -4.1545 -3.5236 -3.5236 -2.1929 -2.1929 -2.1476 -2.1476 1.1836 1.1836 1.4758 1.4758 1.8981 1.8981 1.9103 1.9103 2.4567 2.4567 2.9028 2.9028 3.1303 3.1303 3.4883 3.4883 5.1313 5.1313 6.3902 6.3902 6.5501 6.5501 8.6489 8.6489 10.6788 10.6788 k = 0.5000 0.5000 0.2667 ( 12568 PWs) bands (ev): -14.6475 -14.6475 -9.8320 -9.8320 -9.7930 -9.7930 -9.7913 -9.7913 -4.2001 -4.2001 -3.5300 -3.5300 -2.2019 -2.2019 -2.1619 -2.1619 1.2914 1.2914 1.5051 1.5051 1.8822 1.8822 1.9063 1.9063 2.4580 2.4580 2.9464 2.9464 3.1782 3.1782 3.4934 3.4934 5.1569 5.1569 6.3595 6.3595 6.5174 6.5174 8.4662 8.4662 10.6384 10.6384 k = 0.5000 0.5000 0.2833 ( 12568 PWs) bands (ev): -14.6472 -14.6472 -9.8267 -9.8267 -9.7922 -9.7922 -9.7905 -9.7905 -4.2442 -4.2442 -3.5364 -3.5364 -2.2108 -2.2108 -2.1759 -2.1759 1.3954 1.3954 1.5338 1.5338 1.8676 1.8676 1.9074 1.9074 2.4594 2.4594 2.9884 2.9884 3.2252 3.2252 3.4991 3.4991 5.1857 5.1857 6.3286 6.3286 6.4843 6.4843 8.2819 8.2819 10.5984 10.5984 k = 0.5000 0.5000 0.3000 ( 12568 PWs) bands (ev): -14.6470 -14.6470 -9.8215 -9.8215 -9.7914 -9.7914 -9.7897 -9.7897 -4.2863 -4.2863 -3.5427 -3.5427 -2.2195 -2.2195 -2.1894 -2.1894 1.4920 1.4920 1.5618 1.5618 1.8542 1.8542 1.9163 1.9163 2.4609 2.4609 3.0286 3.0286 3.2708 3.2708 3.5054 3.5054 5.2181 5.2181 6.2979 6.2979 6.4513 6.4513 8.0966 8.0966 10.5594 10.5594 k = 0.5000 0.5000 0.3167 ( 12584 PWs) bands (ev): -14.6467 -14.6467 -9.8164 -9.8164 -9.7906 -9.7906 -9.7889 -9.7889 -4.3261 -4.3261 -3.5487 -3.5487 -2.2278 -2.2278 -2.2023 -2.2023 1.5756 1.5756 1.5887 1.5887 1.8421 1.8421 1.9371 1.9371 2.4624 2.4624 3.0665 3.0665 3.3148 3.3148 3.5123 3.5123 5.2545 5.2545 6.2676 6.2676 6.4188 6.4188 7.9114 7.9114 10.5218 10.5218 k = 0.5000 0.5000 0.3333 ( 12552 PWs) bands (ev): -14.6464 -14.6464 -9.8116 -9.8116 -9.7899 -9.7899 -9.7881 -9.7881 -4.3634 -4.3634 -3.5544 -3.5544 -2.2358 -2.2358 -2.2145 -2.2145 1.6142 1.6142 1.6404 1.6404 1.8311 1.8311 1.9745 1.9745 2.4639 2.4639 3.1018 3.1018 3.3568 3.3568 3.5197 3.5197 5.2954 5.2954 6.2382 6.2382 6.3871 6.3871 7.7270 7.7270 10.4862 10.4862 k = 0.5000 0.5000 0.3500 ( 12560 PWs) bands (ev): -14.6462 -14.6462 -9.8070 -9.8070 -9.7892 -9.7892 -9.7874 -9.7874 -4.3978 -4.3978 -3.5598 -3.5598 -2.2432 -2.2432 -2.2259 -2.2259 1.6380 1.6380 1.6837 1.6837 1.8214 1.8214 2.0299 2.0299 2.4653 2.4653 3.1342 3.1342 3.3964 3.3964 3.5278 3.5278 5.3415 5.3415 6.2100 6.2100 6.3567 6.3567 7.5445 7.5445 10.4529 10.4529 k = 0.5000 0.5000 0.3667 ( 12576 PWs) bands (ev): -14.6460 -14.6460 -9.8027 -9.8027 -9.7885 -9.7885 -9.7867 -9.7867 -4.4293 -4.4293 -3.5648 -3.5648 -2.2501 -2.2501 -2.2363 -2.2363 1.6598 1.6598 1.7093 1.7093 1.8129 1.8129 2.0980 2.0980 2.4668 2.4668 3.1634 3.1634 3.4332 3.4332 3.5362 3.5362 5.3935 5.3935 6.1834 6.1834 6.3279 6.3279 7.3646 7.3646 10.4223 10.4223 k = 0.5000 0.5000 0.3833 ( 12584 PWs) bands (ev): -14.6458 -14.6458 -9.7989 -9.7989 -9.7879 -9.7879 -9.7861 -9.7861 -4.4574 -4.4574 -3.5693 -3.5693 -2.2563 -2.2563 -2.2457 -2.2457 1.6794 1.6794 1.7237 1.7237 1.8057 1.8057 2.1709 2.1709 2.4682 2.4682 3.1892 3.1892 3.4668 3.4668 3.5450 3.5450 5.4519 5.4519 6.1587 6.1587 6.3013 6.3013 7.1882 7.1882 10.3945 10.3945 k = 0.5000 0.5000 0.4000 ( 12592 PWs) bands (ev): -14.6456 -14.6456 -9.7955 -9.7955 -9.7873 -9.7873 -9.7855 -9.7855 -4.4822 -4.4822 -3.5733 -3.5733 -2.2618 -2.2618 -2.2540 -2.2540 1.6965 1.6965 1.7316 1.7316 1.7997 1.7997 2.2424 2.2424 2.4694 2.4694 3.2115 3.2115 3.4969 3.4969 3.5537 3.5537 5.5174 5.5174 6.1365 6.1365 6.2771 6.2771 7.0164 7.0164 10.3640 10.3640 k = 0.5000 0.5000 0.4167 ( 12572 PWs) bands (ev): -14.6455 -14.6455 -9.7925 -9.7925 -9.7867 -9.7867 -9.7851 -9.7851 -4.5034 -4.5034 -3.5768 -3.5768 -2.2666 -2.2666 -2.2611 -2.2611 1.7109 1.7109 1.7360 1.7360 1.7952 1.7952 2.3081 2.3081 2.4706 2.4706 3.2302 3.2302 3.5231 3.5231 3.5621 3.5621 5.5905 5.5905 6.1171 6.1171 6.2559 6.2559 6.8501 6.8501 10.3305 10.3305 k = 0.5000 0.5000 0.4333 ( 12580 PWs) bands (ev): -14.6453 -14.6453 -9.7902 -9.7902 -9.7861 -9.7861 -9.7847 -9.7847 -4.5209 -4.5209 -3.5797 -3.5797 -2.2706 -2.2706 -2.2671 -2.2671 1.7224 1.7224 1.7384 1.7384 1.7919 1.7919 2.3651 2.3651 2.4715 2.4715 3.2453 3.2453 3.5451 3.5451 3.5698 3.5698 5.6716 5.6716 6.1008 6.1008 6.2380 6.2380 6.6903 6.6903 10.3028 10.3028 k = 0.5000 0.5000 0.4500 ( 12572 PWs) bands (ev): -14.6452 -14.6452 -9.7886 -9.7886 -9.7854 -9.7854 -9.7843 -9.7843 -4.5346 -4.5346 -3.5820 -3.5820 -2.2737 -2.2737 -2.2717 -2.2717 1.7309 1.7309 1.7396 1.7396 1.7900 1.7900 2.4114 2.4114 2.4723 2.4723 3.2570 3.2570 3.5626 3.5626 3.5763 3.5763 5.7603 5.7603 6.0881 6.0881 6.2237 6.2237 6.5386 6.5386 10.2811 10.2811 k = 0.5000 0.5000 0.4667 ( 12576 PWs) bands (ev): -14.6452 -14.6452 -9.7877 -9.7877 -9.7847 -9.7847 -9.7841 -9.7841 -4.5445 -4.5445 -3.5836 -3.5836 -2.2759 -2.2759 -2.2751 -2.2751 1.7365 1.7365 1.7403 1.7403 1.7891 1.7891 2.4455 2.4455 2.4729 2.4729 3.2652 3.2652 3.5752 3.5752 3.5813 3.5813 5.8550 5.8550 6.0797 6.0797 6.2132 6.2132 6.3971 6.3971 10.2655 10.2655 k = 0.5000 0.5000 0.4833 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7872 -9.7872 -9.7842 -9.7842 -9.7840 -9.7840 -4.5504 -4.5504 -3.5846 -3.5846 -2.2773 -2.2773 -2.2771 -2.2771 1.7397 1.7397 1.7406 1.7406 1.7889 1.7889 2.4664 2.4664 2.4733 2.4733 3.2702 3.2702 3.5829 3.5829 3.5844 3.5844 5.9474 5.9474 6.0782 6.0782 6.2069 6.2069 6.2728 6.2728 10.2561 10.2561 k = 0.5000 0.5000 0.5000 ( 12568 PWs) bands (ev): -14.6451 -14.6451 -9.7871 -9.7871 -9.7839 -9.7839 -9.7839 -9.7839 -4.5524 -4.5524 -3.5849 -3.5849 -2.2778 -2.2778 -2.2778 -2.2778 1.7407 1.7407 1.7407 1.7407 1.7889 1.7889 2.4734 2.4734 2.4734 2.4734 3.2718 3.2718 3.5854 3.5854 3.5854 3.5854 5.9960 5.9960 6.0864 6.0864 6.2048 6.2048 6.2048 6.2048 10.2530 10.2530 Writing output data file CsGeBr3.save init_run : 0.43s CPU 0.94s WALL ( 1 calls) electrons : 177.80s CPU 181.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 177.79s CPU 181.02s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.14s WALL ( 231 calls) cegterg : 164.83s CPU 166.45s WALL ( 472 calls) Called by sum_band: Called by *egterg: h_psi : 107.19s CPU 108.39s WALL ( 7357 calls) s_psi : 3.21s CPU 3.23s WALL ( 7357 calls) g_psi : 0.45s CPU 0.44s WALL ( 6654 calls) cdiaghg : 35.75s CPU 36.28s WALL ( 6885 calls) cegterg:over : 8.69s CPU 8.90s WALL ( 6654 calls) cegterg:upda : 10.39s CPU 10.21s WALL ( 6654 calls) cegterg:last : 3.88s CPU 3.92s WALL ( 996 calls) cdiaghg:chol : 2.20s CPU 2.15s WALL ( 6885 calls) cdiaghg:inve : 1.13s CPU 1.19s WALL ( 6885 calls) cdiaghg:para : 2.12s CPU 2.07s WALL ( 13770 calls) Called by h_psi: h_psi:vloc : 95.34s CPU 96.21s WALL ( 7357 calls) h_psi:vnl : 11.37s CPU 11.67s WALL ( 7357 calls) add_vuspsi : 5.74s CPU 5.87s WALL ( 7357 calls) General routines calbec : 5.61s CPU 5.77s WALL ( 7357 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 90.14s CPU 91.24s WALL ( 498940 calls) davcio : 0.23s CPU 0.34s WALL ( 462 calls) Parallel routines fft_scatter : 30.60s CPU 31.16s WALL ( 498955 calls) PWSCF : 3m17.11s CPU 3m41.87s WALL This run was terminated on: 16: 0:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=