Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:51:52 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: ./CsCdBr3.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 143 72 20 7751 2742 410 Max 145 73 21 7754 2756 413 Sum 5177 2593 725 279065 98985 14771 bravais-lattice index = 14 lattice parameter (alat) = 10.0722 a.u. unit-cell volume = 1021.8288 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.072240 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 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= 232 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 2) = ( 0.0000000 0.0166667 -0.0000000), wk = 0.0043103 k( 3) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0043103 k( 4) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0043103 k( 5) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0043103 k( 6) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0043103 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0043103 k( 8) = ( 0.0000000 0.1166667 -0.0000000), wk = 0.0043103 k( 9) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0043103 k( 10) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0043103 k( 11) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0043103 k( 12) = ( 0.0000000 0.1833333 -0.0000000), wk = 0.0043103 k( 13) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0043103 k( 14) = ( 0.0000000 0.2166667 -0.0000000), wk = 0.0043103 k( 15) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0043103 k( 16) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0043103 k( 17) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0043103 k( 18) = ( 0.0000000 0.2833333 -0.0000000), wk = 0.0043103 k( 19) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0043103 k( 20) = ( 0.0000000 0.3166667 -0.0000000), wk = 0.0043103 k( 21) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0043103 k( 22) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0043103 k( 23) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0043103 k( 24) = ( 0.0000000 0.3833333 -0.0000000), wk = 0.0043103 k( 25) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0043103 k( 26) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0043103 k( 27) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0043103 k( 28) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0043103 k( 29) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0043103 k( 30) = ( 0.0000000 0.4833333 -0.0000000), wk = 0.0043103 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043103 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043103 k( 33) = ( 0.0166667 0.5000000 -0.0000000), wk = 0.0043103 k( 34) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0043103 k( 35) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0043103 k( 36) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0043103 k( 37) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0043103 k( 38) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0043103 k( 39) = ( 0.1166667 0.5000000 -0.0000000), wk = 0.0043103 k( 40) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0043103 k( 41) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0043103 k( 42) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0043103 k( 43) = ( 0.1833333 0.5000000 -0.0000000), wk = 0.0043103 k( 44) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0043103 k( 45) = ( 0.2166667 0.5000000 -0.0000000), wk = 0.0043103 k( 46) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0043103 k( 47) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0043103 k( 48) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0043103 k( 49) = ( 0.2833333 0.5000000 -0.0000000), wk = 0.0043103 k( 50) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0043103 k( 51) = ( 0.3166667 0.5000000 -0.0000000), wk = 0.0043103 k( 52) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0043103 k( 53) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0043103 k( 54) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0043103 k( 55) = ( 0.3833333 0.5000000 -0.0000000), wk = 0.0043103 k( 56) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0043103 k( 57) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0043103 k( 58) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0043103 k( 59) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0043103 k( 60) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0043103 k( 61) = ( 0.4833333 0.5000000 -0.0000000), wk = 0.0043103 k( 62) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043103 k( 63) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043103 k( 64) = ( 0.4880952 0.4880952 -0.0000000), wk = 0.0043103 k( 65) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0043103 k( 66) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0043103 k( 67) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0043103 k( 68) = ( 0.4404762 0.4404762 -0.0000000), wk = 0.0043103 k( 69) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0043103 k( 70) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0043103 k( 71) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0043103 k( 72) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0043103 k( 73) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0043103 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0043103 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0043103 k( 76) = ( 0.3452381 0.3452381 -0.0000000), wk = 0.0043103 k( 77) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0043103 k( 78) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0043103 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0043103 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0043103 k( 81) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0043103 k( 82) = ( 0.2738095 0.2738095 -0.0000000), wk = 0.0043103 k( 83) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0043103 k( 84) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0043103 k( 85) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0043103 k( 86) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0043103 k( 87) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0043103 k( 88) = ( 0.2023810 0.2023809 -0.0000000), wk = 0.0043103 k( 89) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0043103 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0043103 k( 91) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0043103 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0043103 k( 93) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0043103 k( 94) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0043103 k( 95) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0043103 k( 96) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0043103 k( 97) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0043103 k( 98) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0043103 k( 99) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0043103 k( 100) = ( 0.0595238 0.0595238 -0.0000000), wk = 0.0043103 k( 101) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0043103 k( 102) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0043103 k( 103) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0043103 k( 104) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0043103 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 107) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0043103 k( 108) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0043103 k( 109) = ( 0.0288462 0.0288461 0.0288461), wk = 0.0043103 k( 110) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0043103 k( 111) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0043103 k( 112) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0043103 k( 113) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0043103 k( 114) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0043103 k( 115) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0043103 k( 116) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0043103 k( 117) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0043103 k( 118) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0043103 k( 119) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0043103 k( 120) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0043103 k( 121) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0043103 k( 122) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0043103 k( 123) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0043103 k( 124) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0043103 k( 125) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0043103 k( 126) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0043103 k( 127) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0043103 k( 128) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0043103 k( 129) = ( 0.2211539 0.2211538 0.2211538), wk = 0.0043103 k( 130) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0043103 k( 131) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0043103 k( 132) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043103 k( 133) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0043103 k( 134) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0043103 k( 135) = ( 0.2788462 0.2788461 0.2788461), wk = 0.0043103 k( 136) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0043103 k( 137) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0043103 k( 138) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0043103 k( 139) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0043103 k( 140) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0043103 k( 141) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0043103 k( 142) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0043103 k( 143) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0043103 k( 144) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0043103 k( 145) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0043103 k( 146) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0043103 k( 147) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0043103 k( 148) = ( 0.4038462 0.4038461 0.4038461), wk = 0.0043103 k( 149) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0043103 k( 150) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0043103 k( 151) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0043103 k( 152) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0043103 k( 153) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0043103 k( 154) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0043103 k( 155) = ( 0.4711538 0.4711538 0.4711538), wk = 0.0043103 k( 156) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0043103 k( 157) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0043103 k( 158) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 k( 159) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 k( 160) = ( 0.4880952 0.5000000 0.4880952), wk = 0.0043103 k( 161) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0043103 k( 162) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0043103 k( 163) = ( 0.4523810 0.5000000 0.4523809), wk = 0.0043103 k( 164) = ( 0.4404762 0.5000000 0.4404762), wk = 0.0043103 k( 165) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0043103 k( 166) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0043103 k( 167) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0043103 k( 168) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0043103 k( 169) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0043103 k( 170) = ( 0.3690476 0.5000000 0.3690476), wk = 0.0043103 k( 171) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0043103 k( 172) = ( 0.3452381 0.5000000 0.3452381), wk = 0.0043103 k( 173) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0043103 k( 174) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0043103 k( 175) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0043103 k( 176) = ( 0.2976190 0.5000000 0.2976190), wk = 0.0043103 k( 177) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0043103 k( 178) = ( 0.2738095 0.5000000 0.2738095), wk = 0.0043103 k( 179) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0043103 k( 180) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0043103 k( 181) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0043103 k( 182) = ( 0.2261905 0.5000000 0.2261905), wk = 0.0043103 k( 183) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0043103 k( 184) = ( 0.2023810 0.5000000 0.2023809), wk = 0.0043103 k( 185) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0043103 k( 186) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0043103 k( 187) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0043103 k( 188) = ( 0.1547619 0.5000000 0.1547619), wk = 0.0043103 k( 189) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0043103 k( 190) = ( 0.1309524 0.5000000 0.1309524), wk = 0.0043103 k( 191) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0043103 k( 192) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0043103 k( 193) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0043103 k( 194) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0043103 k( 195) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0043103 k( 196) = ( 0.0595238 0.5000000 0.0595238), wk = 0.0043103 k( 197) = ( 0.0476191 0.5000000 0.0476190), wk = 0.0043103 k( 198) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0043103 k( 199) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0043103 k( 200) = ( 0.0119048 0.5000000 0.0119048), wk = 0.0043103 k( 201) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0043103 k( 202) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043103 k( 203) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0043103 k( 204) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0043103 k( 205) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0043103 k( 206) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0043103 k( 207) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0043103 k( 208) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0043103 k( 209) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0043103 k( 210) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0043103 k( 211) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0043103 k( 212) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0043103 k( 213) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0043103 k( 214) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0043103 k( 215) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0043103 k( 216) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0043103 k( 217) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0043103 k( 218) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0043103 k( 219) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0043103 k( 220) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0043103 k( 221) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0043103 k( 222) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0043103 k( 223) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0043103 k( 224) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0043103 k( 225) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0043103 k( 226) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0043103 k( 227) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0043103 k( 228) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0043103 k( 229) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0043103 k( 230) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0043103 k( 231) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0043103 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 2) = ( 0.0000000 0.0166667 0.0000000), wk = 0.0043103 k( 3) = ( 0.0000000 0.0333333 0.0000000), wk = 0.0043103 k( 4) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0043103 k( 5) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0043103 k( 6) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0043103 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0043103 k( 8) = ( 0.0000000 0.1166667 0.0000000), wk = 0.0043103 k( 9) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0043103 k( 10) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0043103 k( 11) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0043103 k( 12) = ( 0.0000000 0.1833333 0.0000000), wk = 0.0043103 k( 13) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0043103 k( 14) = ( 0.0000000 0.2166667 0.0000000), wk = 0.0043103 k( 15) = ( 0.0000000 0.2333333 0.0000000), wk = 0.0043103 k( 16) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0043103 k( 17) = ( 0.0000000 0.2666667 0.0000000), wk = 0.0043103 k( 18) = ( 0.0000000 0.2833333 0.0000000), wk = 0.0043103 k( 19) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0043103 k( 20) = ( 0.0000000 0.3166667 0.0000000), wk = 0.0043103 k( 21) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0043103 k( 22) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0043103 k( 23) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0043103 k( 24) = ( 0.0000000 0.3833333 0.0000000), wk = 0.0043103 k( 25) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0043103 k( 26) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0043103 k( 27) = ( 0.0000000 0.4333333 0.0000000), wk = 0.0043103 k( 28) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0043103 k( 29) = ( 0.0000000 0.4666667 0.0000000), wk = 0.0043103 k( 30) = ( 0.0000000 0.4833333 0.0000000), wk = 0.0043103 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043103 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043103 k( 33) = ( 0.0166667 0.5000000 0.0000000), wk = 0.0043103 k( 34) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0043103 k( 35) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0043103 k( 36) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0043103 k( 37) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0043103 k( 38) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0043103 k( 39) = ( 0.1166667 0.5000000 0.0000000), wk = 0.0043103 k( 40) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0043103 k( 41) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0043103 k( 42) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0043103 k( 43) = ( 0.1833333 0.5000000 0.0000000), wk = 0.0043103 k( 44) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0043103 k( 45) = ( 0.2166667 0.5000000 0.0000000), wk = 0.0043103 k( 46) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0043103 k( 47) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0043103 k( 48) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0043103 k( 49) = ( 0.2833333 0.5000000 -0.0000000), wk = 0.0043103 k( 50) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0043103 k( 51) = ( 0.3166667 0.5000000 0.0000000), wk = 0.0043103 k( 52) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0043103 k( 53) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0043103 k( 54) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0043103 k( 55) = ( 0.3833333 0.5000000 0.0000000), wk = 0.0043103 k( 56) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0043103 k( 57) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0043103 k( 58) = ( 0.4333333 0.5000000 0.0000000), wk = 0.0043103 k( 59) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0043103 k( 60) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0043103 k( 61) = ( 0.4833333 0.5000000 0.0000000), wk = 0.0043103 k( 62) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043103 k( 63) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043103 k( 64) = ( 0.4880952 0.4880952 0.0000000), wk = 0.0043103 k( 65) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0043103 k( 66) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0043103 k( 67) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0043103 k( 68) = ( 0.4404762 0.4404762 0.0000000), wk = 0.0043103 k( 69) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0043103 k( 70) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0043103 k( 71) = ( 0.4047619 0.4047619 0.0000000), wk = 0.0043103 k( 72) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0043103 k( 73) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0043103 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0043103 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0043103 k( 76) = ( 0.3452381 0.3452381 0.0000000), wk = 0.0043103 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0043103 k( 78) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0043103 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0043103 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0043103 k( 81) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0043103 k( 82) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0043103 k( 83) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0043103 k( 84) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0043103 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0043103 k( 86) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0043103 k( 87) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0043103 k( 88) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0043103 k( 89) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0043103 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0043103 k( 91) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0043103 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0043103 k( 93) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0043103 k( 94) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0043103 k( 95) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0043103 k( 96) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0043103 k( 97) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0043103 k( 98) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0043103 k( 99) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0043103 k( 100) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0043103 k( 101) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0043103 k( 102) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0043103 k( 103) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0043103 k( 104) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0043103 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043103 k( 107) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0043103 k( 108) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0043103 k( 109) = ( 0.0288462 0.0288462 0.0288462), wk = 0.0043103 k( 110) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0043103 k( 111) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0043103 k( 112) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0043103 k( 113) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0043103 k( 114) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0043103 k( 115) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0043103 k( 116) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0043103 k( 117) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0043103 k( 118) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0043103 k( 119) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0043103 k( 120) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0043103 k( 121) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0043103 k( 122) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0043103 k( 123) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0043103 k( 124) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0043103 k( 125) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0043103 k( 126) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0043103 k( 127) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0043103 k( 128) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0043103 k( 129) = ( 0.2211539 0.2211539 0.2211539), wk = 0.0043103 k( 130) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0043103 k( 131) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0043103 k( 132) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043103 k( 133) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0043103 k( 134) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0043103 k( 135) = ( 0.2788462 0.2788462 0.2788462), wk = 0.0043103 k( 136) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0043103 k( 137) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0043103 k( 138) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0043103 k( 139) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0043103 k( 140) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0043103 k( 141) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0043103 k( 142) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0043103 k( 143) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0043103 k( 144) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0043103 k( 145) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0043103 k( 146) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0043103 k( 147) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0043103 k( 148) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0043103 k( 149) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0043103 k( 150) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0043103 k( 151) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0043103 k( 152) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0043103 k( 153) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0043103 k( 154) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0043103 k( 155) = ( 0.4711538 0.4711538 0.4711538), wk = 0.0043103 k( 156) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0043103 k( 157) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0043103 k( 158) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 k( 159) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 k( 160) = ( 0.4880952 0.5000000 0.4880952), wk = 0.0043103 k( 161) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0043103 k( 162) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0043103 k( 163) = ( 0.4523810 0.5000000 0.4523810), wk = 0.0043103 k( 164) = ( 0.4404762 0.5000000 0.4404762), wk = 0.0043103 k( 165) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0043103 k( 166) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0043103 k( 167) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0043103 k( 168) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0043103 k( 169) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0043103 k( 170) = ( 0.3690476 0.5000000 0.3690476), wk = 0.0043103 k( 171) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0043103 k( 172) = ( 0.3452381 0.5000000 0.3452381), wk = 0.0043103 k( 173) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0043103 k( 174) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0043103 k( 175) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0043103 k( 176) = ( 0.2976190 0.5000000 0.2976190), wk = 0.0043103 k( 177) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0043103 k( 178) = ( 0.2738095 0.5000000 0.2738095), wk = 0.0043103 k( 179) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0043103 k( 180) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0043103 k( 181) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0043103 k( 182) = ( 0.2261905 0.5000000 0.2261905), wk = 0.0043103 k( 183) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0043103 k( 184) = ( 0.2023810 0.5000000 0.2023810), wk = 0.0043103 k( 185) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0043103 k( 186) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0043103 k( 187) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0043103 k( 188) = ( 0.1547619 0.5000000 0.1547619), wk = 0.0043103 k( 189) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0043103 k( 190) = ( 0.1309524 0.5000000 0.1309524), wk = 0.0043103 k( 191) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0043103 k( 192) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0043103 k( 193) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0043103 k( 194) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0043103 k( 195) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0043103 k( 196) = ( 0.0595238 0.5000000 0.0595238), wk = 0.0043103 k( 197) = ( 0.0476191 0.5000000 0.0476191), wk = 0.0043103 k( 198) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0043103 k( 199) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0043103 k( 200) = ( 0.0119048 0.5000000 0.0119048), wk = 0.0043103 k( 201) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0043103 k( 202) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0043103 k( 203) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0043103 k( 204) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0043103 k( 205) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0043103 k( 206) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0043103 k( 207) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0043103 k( 208) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0043103 k( 209) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0043103 k( 210) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0043103 k( 211) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0043103 k( 212) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0043103 k( 213) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0043103 k( 214) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0043103 k( 215) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0043103 k( 216) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0043103 k( 217) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0043103 k( 218) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0043103 k( 219) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0043103 k( 220) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0043103 k( 221) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0043103 k( 222) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0043103 k( 223) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0043103 k( 224) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0043103 k( 225) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0043103 k( 226) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0043103 k( 227) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0043103 k( 228) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0043103 k( 229) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0043103 k( 230) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0043103 k( 231) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0043103 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043103 Dense grid: 279065 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 98985 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 720, 50) NL pseudopotentials 0.76 Mb ( 360, 138) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7754) G-vector shells 0.01 Mb ( 1142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 720, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 138, 2, 50) The potential is recalculated from file : ./CsCdBr3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.8 secs Computing kpt #: 2 total cpu time spent up to now is 5.6 secs Computing kpt #: 3 total cpu time spent up to now is 6.4 secs Computing kpt #: 4 total cpu time spent up to now is 7.2 secs Computing kpt #: 5 total cpu time spent up to now is 8.0 secs Computing kpt #: 6 total cpu time spent up to now is 8.8 secs Computing kpt #: 7 total cpu time spent up to now is 9.6 secs Computing kpt #: 8 total cpu time spent up to now is 10.4 secs Computing kpt #: 9 total cpu time spent up to now is 11.2 secs Computing kpt #: 10 total cpu time spent up to now is 12.0 secs Computing kpt #: 11 total cpu time spent up to now is 12.8 secs Computing kpt #: 12 total cpu time spent up to now is 13.6 secs Computing kpt #: 13 total cpu time spent up to now is 14.4 secs Computing kpt #: 14 total cpu time spent up to now is 15.2 secs Computing kpt #: 15 total cpu time spent up to now is 16.0 secs Computing kpt #: 16 total cpu time spent up to now is 16.8 secs Computing kpt #: 17 total cpu time spent up to now is 17.6 secs Computing kpt #: 18 total cpu time spent up to now is 18.4 secs Computing kpt #: 19 total cpu time spent up to now is 19.3 secs Computing kpt #: 20 total cpu time spent up to now is 20.1 secs Computing kpt #: 21 total cpu time spent up to now is 20.9 secs Computing kpt #: 22 total cpu time spent up to now is 21.9 secs Computing kpt #: 23 total cpu time spent up to now is 22.9 secs Computing kpt #: 24 total cpu time spent up to now is 24.0 secs Computing kpt #: 25 total cpu time spent up to now is 25.0 secs Computing kpt #: 26 total cpu time spent up to now is 26.1 secs Computing kpt #: 27 total cpu time spent up to now is 27.1 secs Computing kpt #: 28 total cpu time spent up to now is 28.1 secs Computing kpt #: 29 total cpu time spent up to now is 29.1 secs Computing kpt #: 30 total cpu time spent up to now is 30.2 secs Computing kpt #: 31 total cpu time spent up to now is 31.2 secs Computing kpt #: 32 total cpu time spent up to now is 32.2 secs Computing kpt #: 33 total cpu time spent up to now is 33.2 secs Computing kpt #: 34 total cpu time spent up to now is 34.2 secs Computing kpt #: 35 total cpu time spent up to now is 35.2 secs Computing kpt #: 36 total cpu time spent up to now is 36.3 secs Computing kpt #: 37 total cpu time spent up to now is 37.3 secs Computing kpt #: 38 total cpu time spent up to now is 38.3 secs Computing kpt #: 39 total cpu time spent up to now is 39.4 secs Computing kpt #: 40 total cpu time spent up to now is 40.5 secs Computing kpt #: 41 total cpu time spent up to now is 41.5 secs Computing kpt #: 42 total cpu time spent up to now is 42.6 secs Computing kpt #: 43 total cpu time spent up to now is 43.7 secs Computing kpt #: 44 total cpu time spent up to now is 45.1 secs Computing kpt #: 45 total cpu time spent up to now is 47.0 secs Computing kpt #: 46 total cpu time spent up to now is 48.3 secs Computing kpt #: 47 total cpu time spent up to now is 49.5 secs Computing kpt #: 48 total cpu time spent up to now is 50.6 secs Computing kpt #: 49 total cpu time spent up to now is 51.8 secs Computing kpt #: 50 total cpu time spent up to now is 52.9 secs Computing kpt #: 51 total cpu time spent up to now is 54.0 secs Computing kpt #: 52 total cpu time spent up to now is 55.1 secs Computing kpt #: 53 total cpu time spent up to now is 56.2 secs Computing kpt #: 54 total cpu time spent up to now is 57.3 secs Computing kpt #: 55 total cpu time spent up to now is 58.4 secs Computing kpt #: 56 total cpu time spent up to now is 59.4 secs Computing kpt #: 57 total cpu time spent up to now is 60.4 secs Computing kpt #: 58 total cpu time spent up to now is 61.4 secs Computing kpt #: 59 total cpu time spent up to now is 62.3 secs Computing kpt #: 60 total cpu time spent up to now is 63.3 secs Computing kpt #: 61 total cpu time spent up to now is 64.2 secs Computing kpt #: 62 total cpu time spent up to now is 65.1 secs Computing kpt #: 63 total cpu time spent up to now is 66.0 secs Computing kpt #: 64 total cpu time spent up to now is 67.0 secs Computing kpt #: 65 total cpu time spent up to now is 67.9 secs Computing kpt #: 66 total cpu time spent up to now is 68.9 secs Computing kpt #: 67 total cpu time spent up to now is 69.9 secs Computing kpt #: 68 total cpu time spent up to now is 70.9 secs Computing kpt #: 69 total cpu time spent up to now is 72.0 secs Computing kpt #: 70 total cpu time spent up to now is 73.0 secs Computing kpt #: 71 total cpu time spent up to now is 74.1 secs Computing kpt #: 72 total cpu time spent up to now is 75.1 secs Computing kpt #: 73 total cpu time spent up to now is 76.1 secs Computing kpt #: 74 total cpu time spent up to now is 77.2 secs Computing kpt #: 75 total cpu time spent up to now is 78.3 secs Computing kpt #: 76 total cpu time spent up to now is 79.4 secs Computing kpt #: 77 total cpu time spent up to now is 80.5 secs Computing kpt #: 78 total cpu time spent up to now is 81.5 secs Computing kpt #: 79 total cpu time spent up to now is 82.7 secs Computing kpt #: 80 total cpu time spent up to now is 83.8 secs Computing kpt #: 81 total cpu time spent up to now is 84.7 secs Computing kpt #: 82 total cpu time spent up to now is 85.5 secs Computing kpt #: 83 total cpu time spent up to now is 86.4 secs Computing kpt #: 84 total cpu time spent up to now is 87.2 secs Computing kpt #: 85 total cpu time spent up to now is 88.1 secs Computing kpt #: 86 total cpu time spent up to now is 88.9 secs Computing kpt #: 87 total cpu time spent up to now is 89.8 secs Computing kpt #: 88 total cpu time spent up to now is 90.6 secs Computing kpt #: 89 total cpu time spent up to now is 91.4 secs Computing kpt #: 90 total cpu time spent up to now is 92.3 secs Computing kpt #: 91 total cpu time spent up to now is 93.1 secs Computing kpt #: 92 total cpu time spent up to now is 93.9 secs Computing kpt #: 93 total cpu time spent up to now is 94.7 secs Computing kpt #: 94 total cpu time spent up to now is 95.5 secs Computing kpt #: 95 total cpu time spent up to now is 96.3 secs Computing kpt #: 96 total cpu time spent up to now is 97.1 secs Computing kpt #: 97 total cpu time spent up to now is 98.0 secs Computing kpt #: 98 total cpu time spent up to now is 98.8 secs Computing kpt #: 99 total cpu time spent up to now is 99.6 secs Computing kpt #: 100 total cpu time spent up to now is 100.4 secs Computing kpt #: 101 total cpu time spent up to now is 101.2 secs Computing kpt #: 102 total cpu time spent up to now is 102.0 secs Computing kpt #: 103 total cpu time spent up to now is 102.8 secs Computing kpt #: 104 total cpu time spent up to now is 103.6 secs Computing kpt #: 105 total cpu time spent up to now is 104.4 secs Computing kpt #: 106 total cpu time spent up to now is 105.3 secs Computing kpt #: 107 total cpu time spent up to now is 106.1 secs Computing kpt #: 108 total cpu time spent up to now is 106.9 secs Computing kpt #: 109 total cpu time spent up to now is 107.7 secs Computing kpt #: 110 total cpu time spent up to now is 108.5 secs Computing kpt #: 111 total cpu time spent up to now is 109.3 secs Computing kpt #: 112 total cpu time spent up to now is 110.1 secs Computing kpt #: 113 total cpu time spent up to now is 110.9 secs Computing kpt #: 114 total cpu time spent up to now is 111.7 secs Computing kpt #: 115 total cpu time spent up to now is 112.5 secs Computing kpt #: 116 total cpu time spent up to now is 113.3 secs Computing kpt #: 117 total cpu time spent up to now is 114.1 secs Computing kpt #: 118 total cpu time spent up to now is 114.9 secs Computing kpt #: 119 total cpu time spent up to now is 115.8 secs Computing kpt #: 120 total cpu time spent up to now is 116.6 secs Computing kpt #: 121 total cpu time spent up to now is 117.4 secs Computing kpt #: 122 total cpu time spent up to now is 118.2 secs Computing kpt #: 123 total cpu time spent up to now is 119.0 secs Computing kpt #: 124 total cpu time spent up to now is 119.8 secs Computing kpt #: 125 total cpu time spent up to now is 120.7 secs Computing kpt #: 126 total cpu time spent up to now is 121.5 secs Computing kpt #: 127 total cpu time spent up to now is 122.3 secs Computing kpt #: 128 total cpu time spent up to now is 123.1 secs Computing kpt #: 129 total cpu time spent up to now is 123.9 secs Computing kpt #: 130 total cpu time spent up to now is 124.8 secs Computing kpt #: 131 total cpu time spent up to now is 125.6 secs Computing kpt #: 132 total cpu time spent up to now is 126.4 secs Computing kpt #: 133 total cpu time spent up to now is 127.2 secs Computing kpt #: 134 total cpu time spent up to now is 128.1 secs Computing kpt #: 135 total cpu time spent up to now is 128.9 secs Computing kpt #: 136 total cpu time spent up to now is 129.8 secs Computing kpt #: 137 total cpu time spent up to now is 130.6 secs Computing kpt #: 138 total cpu time spent up to now is 131.4 secs Computing kpt #: 139 total cpu time spent up to now is 132.2 secs Computing kpt #: 140 total cpu time spent up to now is 133.1 secs Computing kpt #: 141 total cpu time spent up to now is 133.9 secs Computing kpt #: 142 total cpu time spent up to now is 134.7 secs Computing kpt #: 143 total cpu time spent up to now is 135.5 secs Computing kpt #: 144 total cpu time spent up to now is 136.5 secs Computing kpt #: 145 total cpu time spent up to now is 137.4 secs Computing kpt #: 146 total cpu time spent up to now is 138.3 secs Computing kpt #: 147 total cpu time spent up to now is 139.2 secs Computing kpt #: 148 total cpu time spent up to now is 140.2 secs Computing kpt #: 149 total cpu time spent up to now is 141.2 secs Computing kpt #: 150 total cpu time spent up to now is 142.1 secs Computing kpt #: 151 total cpu time spent up to now is 143.1 secs Computing kpt #: 152 total cpu time spent up to now is 144.1 secs Computing kpt #: 153 total cpu time spent up to now is 145.2 secs Computing kpt #: 154 total cpu time spent up to now is 146.1 secs Computing kpt #: 155 total cpu time spent up to now is 147.1 secs Computing kpt #: 156 total cpu time spent up to now is 148.1 secs Computing kpt #: 157 total cpu time spent up to now is 149.1 secs Computing kpt #: 158 total cpu time spent up to now is 150.0 secs Computing kpt #: 159 total cpu time spent up to now is 151.0 secs Computing kpt #: 160 total cpu time spent up to now is 151.9 secs Computing kpt #: 161 total cpu time spent up to now is 152.9 secs Computing kpt #: 162 total cpu time spent up to now is 153.9 secs Computing kpt #: 163 total cpu time spent up to now is 154.9 secs Computing kpt #: 164 total cpu time spent up to now is 155.9 secs Computing kpt #: 165 total cpu time spent up to now is 156.9 secs Computing kpt #: 166 total cpu time spent up to now is 157.9 secs Computing kpt #: 167 total cpu time spent up to now is 158.9 secs Computing kpt #: 168 total cpu time spent up to now is 160.0 secs Computing kpt #: 169 total cpu time spent up to now is 161.0 secs Computing kpt #: 170 total cpu time spent up to now is 161.9 secs Computing kpt #: 171 total cpu time spent up to now is 162.9 secs Computing kpt #: 172 total cpu time spent up to now is 163.8 secs Computing kpt #: 173 total cpu time spent up to now is 164.6 secs Computing kpt #: 174 total cpu time spent up to now is 165.4 secs Computing kpt #: 175 total cpu time spent up to now is 166.3 secs Computing kpt #: 176 total cpu time spent up to now is 167.1 secs Computing kpt #: 177 total cpu time spent up to now is 167.9 secs Computing kpt #: 178 total cpu time spent up to now is 168.9 secs Computing kpt #: 179 total cpu time spent up to now is 169.9 secs Computing kpt #: 180 total cpu time spent up to now is 170.9 secs Computing kpt #: 181 total cpu time spent up to now is 171.9 secs Computing kpt #: 182 total cpu time spent up to now is 172.9 secs Computing kpt #: 183 total cpu time spent up to now is 174.0 secs Computing kpt #: 184 total cpu time spent up to now is 175.2 secs Computing kpt #: 185 total cpu time spent up to now is 176.3 secs Computing kpt #: 186 total cpu time spent up to now is 177.9 secs Computing kpt #: 187 total cpu time spent up to now is 178.9 secs Computing kpt #: 188 total cpu time spent up to now is 179.9 secs Computing kpt #: 189 total cpu time spent up to now is 180.9 secs Computing kpt #: 190 total cpu time spent up to now is 181.9 secs Computing kpt #: 191 total cpu time spent up to now is 183.0 secs Computing kpt #: 192 total cpu time spent up to now is 184.1 secs Computing kpt #: 193 total cpu time spent up to now is 185.2 secs Computing kpt #: 194 total cpu time spent up to now is 186.3 secs Computing kpt #: 195 total cpu time spent up to now is 187.3 secs Computing kpt #: 196 total cpu time spent up to now is 188.4 secs Computing kpt #: 197 total cpu time spent up to now is 189.4 secs Computing kpt #: 198 total cpu time spent up to now is 190.4 secs Computing kpt #: 199 total cpu time spent up to now is 191.4 secs Computing kpt #: 200 total cpu time spent up to now is 192.4 secs Computing kpt #: 201 total cpu time spent up to now is 193.4 secs Computing kpt #: 202 total cpu time spent up to now is 194.3 secs Computing kpt #: 203 total cpu time spent up to now is 195.3 secs Computing kpt #: 204 total cpu time spent up to now is 196.2 secs Computing kpt #: 205 total cpu time spent up to now is 197.2 secs Computing kpt #: 206 total cpu time spent up to now is 198.1 secs Computing kpt #: 207 total cpu time spent up to now is 199.1 secs Computing kpt #: 208 total cpu time spent up to now is 200.0 secs Computing kpt #: 209 total cpu time spent up to now is 200.8 secs Computing kpt #: 210 total cpu time spent up to now is 201.6 secs Computing kpt #: 211 total cpu time spent up to now is 202.5 secs Computing kpt #: 212 total cpu time spent up to now is 203.3 secs Computing kpt #: 213 total cpu time spent up to now is 204.1 secs Computing kpt #: 214 total cpu time spent up to now is 204.9 secs Computing kpt #: 215 total cpu time spent up to now is 205.7 secs Computing kpt #: 216 total cpu time spent up to now is 206.5 secs Computing kpt #: 217 total cpu time spent up to now is 207.3 secs Computing kpt #: 218 total cpu time spent up to now is 208.2 secs Computing kpt #: 219 total cpu time spent up to now is 209.0 secs Computing kpt #: 220 total cpu time spent up to now is 209.9 secs Computing kpt #: 221 total cpu time spent up to now is 210.8 secs Computing kpt #: 222 total cpu time spent up to now is 212.6 secs Computing kpt #: 223 total cpu time spent up to now is 213.6 secs Computing kpt #: 224 total cpu time spent up to now is 214.6 secs Computing kpt #: 225 total cpu time spent up to now is 215.6 secs Computing kpt #: 226 total cpu time spent up to now is 216.6 secs Computing kpt #: 227 total cpu time spent up to now is 217.5 secs Computing kpt #: 228 total cpu time spent up to now is 218.5 secs Computing kpt #: 229 total cpu time spent up to now is 219.5 secs Computing kpt #: 230 total cpu time spent up to now is 220.5 secs Computing kpt #: 231 total cpu time spent up to now is 221.4 secs Computing kpt #: 232 total cpu time spent up to now is 222.5 secs ethr = 2.38E-08, avg # of iterations = 24.5 total cpu time spent up to now is 222.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12293 PWs) bands (ev): -13.7585 -13.7585 -9.4211 -9.4211 -8.8094 -8.8094 -8.8094 -8.8094 -2.9513 -2.9513 -2.9513 -2.9513 -2.5836 -2.5836 -2.3506 -2.3506 -2.1669 -2.1669 -2.1669 -2.1669 -1.2221 -1.2221 -1.2221 -1.2221 1.3675 1.3675 1.3675 1.3675 1.3723 1.3723 3.4997 3.4997 3.4997 3.4997 3.6303 3.6303 3.7250 3.7250 4.2203 4.2203 4.2203 4.2203 5.5142 5.5142 9.7702 9.7702 9.8043 9.8043 9.8043 9.8043 k = 0.0000 0.0167-0.0000 ( 12309 PWs) bands (ev): -13.7585 -13.7585 -9.4208 -9.4208 -8.8096 -8.8096 -8.8094 -8.8094 -2.9519 -2.9519 -2.9513 -2.9513 -2.5833 -2.5833 -2.3507 -2.3507 -2.1688 -2.1688 -2.1669 -2.1669 -1.2218 -1.2218 -1.2215 -1.2215 1.3675 1.3675 1.3682 1.3682 1.3729 1.3729 3.4991 3.4991 3.4991 3.4991 3.6285 3.6285 3.7243 3.7243 4.2155 4.2155 4.2195 4.2195 5.5232 5.5232 9.7744 9.7744 9.8070 9.8070 9.8077 9.8077 k = 0.0000 0.0333-0.0000 ( 12341 PWs) bands (ev): -13.7584 -13.7584 -9.4196 -9.4196 -8.8101 -8.8101 -8.8094 -8.8094 -2.9539 -2.9539 -2.9514 -2.9514 -2.5824 -2.5824 -2.3511 -2.3511 -2.1747 -2.1747 -2.1669 -2.1669 -1.2207 -1.2207 -1.2196 -1.2196 1.3675 1.3675 1.3698 1.3698 1.3749 1.3749 3.4972 3.4972 3.4975 3.4975 3.6231 3.6231 3.7225 3.7225 4.2018 4.2018 4.2173 4.2173 5.5498 5.5498 9.7870 9.7870 9.8151 9.8151 9.8179 9.8179 k = 0.0000 0.0500-0.0000 ( 12353 PWs) bands (ev): -13.7582 -13.7582 -9.4178 -9.4178 -8.8110 -8.8110 -8.8093 -8.8093 -2.9571 -2.9571 -2.9515 -2.9515 -2.5810 -2.5810 -2.3516 -2.3516 -2.1842 -2.1842 -2.1670 -2.1670 -1.2190 -1.2190 -1.2166 -1.2166 1.3675 1.3675 1.3720 1.3720 1.3790 1.3790 3.4941 3.4941 3.4948 3.4948 3.6140 3.6140 3.7195 3.7195 4.1802 4.1802 4.2137 4.2137 5.5929 5.5929 9.8075 9.8075 9.8288 9.8288 9.8350 9.8350 k = 0.0000 0.0667-0.0000 ( 12341 PWs) bands (ev): -13.7580 -13.7580 -9.4152 -9.4152 -8.8121 -8.8121 -8.8092 -8.8092 -2.9616 -2.9616 -2.9517 -2.9517 -2.5790 -2.5790 -2.3522 -2.3522 -2.1972 -2.1972 -2.1671 -2.1671 -1.2166 -1.2166 -1.2125 -1.2125 1.3675 1.3675 1.3746 1.3746 1.3850 1.3850 3.4899 3.4899 3.4911 3.4911 3.6010 3.6010 3.7154 3.7154 4.1525 4.1525 4.2086 4.2086 5.6510 5.6510 9.8348 9.8348 9.8494 9.8494 9.8586 9.8586 k = 0.0000 0.0833-0.0000 ( 12341 PWs) bands (ev): -13.7577 -13.7577 -9.4120 -9.4120 -8.8136 -8.8136 -8.8090 -8.8090 -2.9673 -2.9673 -2.9519 -2.9519 -2.5766 -2.5766 -2.3531 -2.3531 -2.2134 -2.2134 -2.1672 -2.1672 -1.2136 -1.2136 -1.2074 -1.2074 1.3675 1.3675 1.3775 1.3775 1.3930 1.3930 3.4847 3.4847 3.4864 3.4864 3.5842 3.5842 3.7104 3.7104 4.1204 4.1204 4.2021 4.2021 5.7223 5.7223 9.8642 9.8642 9.8810 9.8810 9.8888 9.8888 k = 0.0000 0.1000-0.0000 ( 12329 PWs) bands (ev): -13.7573 -13.7573 -9.4081 -9.4081 -8.8154 -8.8154 -8.8088 -8.8088 -2.9743 -2.9743 -2.9522 -2.9522 -2.5737 -2.5737 -2.3541 -2.3541 -2.2323 -2.2323 -2.1673 -2.1673 -1.2100 -1.2100 -1.2016 -1.2016 1.3674 1.3674 1.3809 1.3809 1.4028 1.4028 3.4784 3.4784 3.4807 3.4807 3.5634 3.5634 3.7045 3.7045 4.0856 4.0856 4.1942 4.1942 5.8054 5.8054 9.8945 9.8945 9.9246 9.9246 9.9253 9.9253 k = 0.0000 0.1167-0.0000 ( 12341 PWs) bands (ev): -13.7569 -13.7569 -9.4035 -9.4035 -8.8175 -8.8175 -8.8086 -8.8086 -2.9825 -2.9825 -2.9525 -2.9525 -2.5704 -2.5704 -2.3553 -2.3553 -2.2535 -2.2535 -2.1674 -2.1674 -1.2058 -1.2058 -1.1950 -1.1950 1.3672 1.3672 1.3847 1.3847 1.4141 1.4141 3.4712 3.4712 3.4742 3.4742 3.5385 3.5385 3.6979 3.6979 4.0496 4.0496 4.1850 4.1850 5.8987 5.8987 9.9285 9.9285 9.9679 9.9679 9.9771 9.9771 k = 0.0000 0.1333-0.0000 ( 12349 PWs) bands (ev): -13.7564 -13.7564 -9.3984 -9.3984 -8.8198 -8.8198 -8.8084 -8.8084 -2.9920 -2.9920 -2.9528 -2.9528 -2.5668 -2.5668 -2.3566 -2.3566 -2.2766 -2.2766 -2.1676 -2.1676 -1.2011 -1.2011 -1.1879 -1.1879 1.3670 1.3670 1.3890 1.3890 1.4270 1.4270 3.4631 3.4631 3.4668 3.4668 3.5096 3.5096 3.6908 3.6908 4.0136 4.0136 4.1745 4.1745 6.0012 6.0012 9.9670 9.9670 10.0163 10.0163 10.0372 10.0372 k = 0.0000 0.1500-0.0000 ( 12349 PWs) bands (ev): -13.7559 -13.7559 -9.3926 -9.3926 -8.8224 -8.8224 -8.8081 -8.8081 -3.0026 -3.0026 -2.9532 -2.9532 -2.5629 -2.5629 -2.3581 -2.3581 -2.3011 -2.3011 -2.1677 -2.1677 -1.1959 -1.1959 -1.1803 -1.1803 1.3667 1.3667 1.3937 1.3937 1.4413 1.4413 3.4538 3.4538 3.4587 3.4587 3.4775 3.4775 3.6835 3.6835 3.9784 3.9784 4.1628 4.1628 6.1119 6.1119 10.0100 10.0100 10.0703 10.0703 10.1043 10.1043 k = 0.0000 0.1667-0.0000 ( 12341 PWs) bands (ev): -13.7554 -13.7554 -9.3864 -9.3864 -8.8253 -8.8253 -8.8079 -8.8079 -3.0144 -3.0144 -2.9536 -2.9536 -2.5589 -2.5589 -2.3597 -2.3597 -2.3265 -2.3265 -2.1679 -2.1679 -1.1903 -1.1903 -1.1725 -1.1725 1.3663 1.3663 1.3987 1.3987 1.4568 1.4568 3.4351 3.4351 3.4499 3.4499 3.4504 3.4504 3.6761 3.6761 3.9446 3.9446 4.1499 4.1499 6.2299 6.2299 10.0575 10.0575 10.1294 10.1294 10.1780 10.1780 k = 0.0000 0.1833-0.0000 ( 12353 PWs) bands (ev): -13.7548 -13.7548 -9.3798 -9.3798 -8.8284 -8.8284 -8.8076 -8.8076 -3.0273 -3.0273 -2.9541 -2.9541 -2.5546 -2.5546 -2.3613 -2.3613 -2.3523 -2.3523 -2.1680 -2.1680 -1.1843 -1.1843 -1.1645 -1.1645 1.3658 1.3658 1.4041 1.4041 1.4736 1.4736 3.3975 3.3975 3.4388 3.4388 3.4406 3.4406 3.6689 3.6689 3.9125 3.9125 4.1359 4.1359 6.3546 6.3546 10.1093 10.1093 10.1933 10.1933 10.2577 10.2577 k = 0.0000 0.2000-0.0000 ( 12349 PWs) bands (ev): -13.7542 -13.7542 -9.3727 -9.3727 -8.8316 -8.8316 -8.8073 -8.8073 -3.0413 -3.0413 -2.9545 -2.9545 -2.5504 -2.5504 -2.3782 -2.3782 -2.3630 -2.3630 -2.1682 -2.1682 -1.1780 -1.1780 -1.1564 -1.1564 1.3651 1.3651 1.4097 1.4097 1.4913 1.4913 3.3549 3.3549 3.4291 3.4291 3.4307 3.4307 3.6619 3.6619 3.8821 3.8821 4.1209 4.1209 6.4852 6.4852 10.1652 10.1652 10.2615 10.2615 10.3430 10.3430 k = 0.0000 0.2167-0.0000 ( 12365 PWs) bands (ev): -13.7535 -13.7535 -9.3653 -9.3653 -8.8351 -8.8351 -8.8069 -8.8069 -3.0564 -3.0564 -2.9550 -2.9550 -2.5462 -2.5462 -2.4035 -2.4035 -2.3648 -2.3648 -2.1684 -2.1684 -1.1714 -1.1714 -1.1484 -1.1484 1.3643 1.3643 1.4155 1.4155 1.5101 1.5101 3.3098 3.3098 3.4197 3.4197 3.4204 3.4204 3.6556 3.6556 3.8535 3.8535 4.1050 4.1050 6.6212 6.6212 10.2249 10.2249 10.3336 10.3336 10.4334 10.4334 k = 0.0000 0.2333-0.0000 ( 12361 PWs) bands (ev): -13.7529 -13.7529 -9.3577 -9.3577 -8.8386 -8.8386 -8.8066 -8.8066 -3.0722 -3.0722 -2.9555 -2.9555 -2.5422 -2.5422 -2.4279 -2.4279 -2.3666 -2.3666 -2.1686 -2.1686 -1.1647 -1.1647 -1.1404 -1.1404 1.3633 1.3633 1.4214 1.4214 1.5297 1.5297 3.2628 3.2628 3.4098 3.4098 3.4105 3.4105 3.6500 3.6500 3.8266 3.8266 4.0882 4.0882 6.7619 6.7619 10.2880 10.2880 10.4091 10.4091 10.5282 10.5282 k = 0.0000 0.2500-0.0000 ( 12393 PWs) bands (ev): -13.7522 -13.7522 -9.3499 -9.3499 -8.8423 -8.8423 -8.8063 -8.8063 -3.0889 -3.0889 -2.9560 -2.9560 -2.5386 -2.5386 -2.4510 -2.4510 -2.3684 -2.3684 -2.1687 -2.1687 -1.1579 -1.1579 -1.1325 -1.1325 1.3622 1.3622 1.4273 1.4273 1.5500 1.5500 3.2148 3.2148 3.3989 3.3989 3.4017 3.4017 3.6454 3.6454 3.8010 3.8010 4.0707 4.0707 6.9069 6.9069 10.3543 10.3543 10.4873 10.4873 10.6270 10.6270 k = 0.0000 0.2667-0.0000 ( 12377 PWs) bands (ev): -13.7515 -13.7515 -9.3420 -9.3420 -8.8461 -8.8461 -8.8059 -8.8059 -3.1062 -3.1062 -2.9565 -2.9565 -2.5359 -2.5359 -2.4720 -2.4720 -2.3702 -2.3702 -2.1689 -2.1689 -1.1511 -1.1511 -1.1249 -1.1249 1.3610 1.3610 1.4332 1.4332 1.5709 1.5709 3.1662 3.1662 3.3880 3.3880 3.3934 3.3934 3.6418 3.6418 3.7769 3.7769 4.0526 4.0526 7.0553 7.0553 10.4231 10.4231 10.5677 10.5677 10.7291 10.7291 k = 0.0000 0.2833-0.0000 ( 12377 PWs) bands (ev): -13.7509 -13.7509 -9.3341 -9.3341 -8.8499 -8.8499 -8.8056 -8.8056 -3.1238 -3.1238 -2.9570 -2.9570 -2.5352 -2.5352 -2.4896 -2.4896 -2.3720 -2.3720 -2.1690 -2.1690 -1.1444 -1.1444 -1.1175 -1.1175 1.3597 1.3597 1.4391 1.4391 1.5922 1.5922 3.1176 3.1176 3.3771 3.3771 3.3855 3.3855 3.6394 3.6394 3.7540 3.7540 4.0339 4.0339 7.2064 7.2064 10.4940 10.4940 10.6495 10.6495 10.8337 10.8337 k = 0.0000 0.3000-0.0000 ( 12377 PWs) bands (ev): -13.7502 -13.7502 -9.3262 -9.3262 -8.8536 -8.8536 -8.8053 -8.8053 -3.1417 -3.1417 -2.9575 -2.9575 -2.5390 -2.5390 -2.5013 -2.5013 -2.3737 -2.3737 -2.1692 -2.1692 -1.1377 -1.1377 -1.1105 -1.1105 1.3582 1.3582 1.4448 1.4448 1.6138 1.6138 3.0695 3.0695 3.3663 3.3663 3.3784 3.3784 3.6382 3.6382 3.7322 3.7322 4.0148 4.0148 7.3596 7.3596 10.5661 10.5661 10.7319 10.7319 10.9402 10.9402 k = 0.0000 0.3167-0.0000 ( 12393 PWs) bands (ev): -13.7496 -13.7496 -9.3185 -9.3185 -8.8574 -8.8574 -8.8050 -8.8050 -3.1594 -3.1594 -2.9580 -2.9580 -2.5488 -2.5488 -2.5056 -2.5056 -2.3754 -2.3754 -2.1693 -2.1693 -1.1313 -1.1313 -1.1039 -1.1039 1.3567 1.3567 1.4503 1.4503 1.6355 1.6355 3.0224 3.0224 3.3559 3.3559 3.3720 3.3720 3.6384 3.6384 3.7116 3.7116 3.9954 3.9954 7.5137 7.5137 10.6387 10.6387 10.8141 10.8141 11.0478 11.0478 k = 0.0000 0.3333-0.0000 ( 12401 PWs) bands (ev): -13.7490 -13.7490 -9.3110 -9.3110 -8.8610 -8.8610 -8.8047 -8.8047 -3.1768 -3.1768 -2.9584 -2.9584 -2.5615 -2.5615 -2.5055 -2.5055 -2.3770 -2.3770 -2.1695 -2.1695 -1.1251 -1.1251 -1.0976 -1.0976 1.3551 1.3551 1.4556 1.4556 1.6572 1.6572 2.9768 2.9768 3.3458 3.3458 3.3663 3.3663 3.6399 3.6399 3.6922 3.6922 3.9760 3.9760 7.6677 7.6677 10.7107 10.7107 10.8951 10.8951 11.1553 11.1553 k = 0.0000 0.3500-0.0000 ( 12392 PWs) bands (ev): -13.7485 -13.7485 -9.3039 -9.3039 -8.8645 -8.8645 -8.8044 -8.8044 -3.1936 -3.1936 -2.9589 -2.9589 -2.5744 -2.5744 -2.5037 -2.5037 -2.3784 -2.3784 -2.1696 -2.1696 -1.1193 -1.1193 -1.0919 -1.0919 1.3535 1.3535 1.4605 1.4605 1.6785 1.6785 2.9332 2.9332 3.3362 3.3362 3.3615 3.3615 3.6427 3.6427 3.6739 3.6739 3.9565 3.9565 7.8201 7.8201 10.7807 10.7807 10.9739 10.9739 11.2567 11.2567 k = 0.0000 0.3667-0.0000 ( 12372 PWs) bands (ev): -13.7479 -13.7479 -9.2972 -9.2972 -8.8679 -8.8679 -8.8042 -8.8042 -3.2095 -3.2095 -2.9592 -2.9592 -2.5864 -2.5864 -2.5014 -2.5014 -2.3798 -2.3798 -2.1697 -2.1697 -1.1138 -1.1138 -1.0866 -1.0866 1.3520 1.3520 1.4651 1.4651 1.6991 1.6991 2.8921 2.8921 3.3273 3.3273 3.3575 3.3575 3.6468 3.6468 3.6570 3.6570 3.9373 3.9373 7.9695 7.9695 10.8474 10.8474 11.0493 11.0493 11.2868 11.2868 k = 0.0000 0.3833-0.0000 ( 12384 PWs) bands (ev): -13.7475 -13.7475 -9.2910 -9.2910 -8.8709 -8.8709 -8.8039 -8.8039 -3.2242 -3.2242 -2.9596 -2.9596 -2.5972 -2.5972 -2.4991 -2.4991 -2.3810 -2.3810 -2.1698 -2.1698 -1.1089 -1.1089 -1.0818 -1.0818 1.3505 1.3505 1.4692 1.4692 1.7189 1.7189 2.8539 2.8539 3.3192 3.3192 3.3543 3.3543 3.6415 3.6415 3.6519 3.6519 3.9185 3.9185 8.1136 8.1136 10.9089 10.9089 11.1200 11.1200 11.3159 11.3159 k = 0.0000 0.4000-0.0000 ( 12380 PWs) bands (ev): -13.7471 -13.7471 -9.2855 -9.2855 -8.8738 -8.8738 -8.8037 -8.8037 -3.2375 -3.2375 -2.9599 -2.9599 -2.6065 -2.6065 -2.4968 -2.4968 -2.3821 -2.3821 -2.1698 -2.1698 -1.1045 -1.1045 -1.0777 -1.0777 1.3491 1.3491 1.4729 1.4729 1.7373 1.7373 2.8192 2.8192 3.3119 3.3119 3.3518 3.3518 3.6275 3.6275 3.6581 3.6581 3.9005 3.9005 8.2501 8.2501 10.9634 10.9634 11.1847 11.1847 11.3436 11.3436 k = 0.0000 0.4167-0.0000 ( 12364 PWs) bands (ev): -13.7467 -13.7467 -9.2806 -9.2806 -8.8762 -8.8762 -8.8035 -8.8035 -3.2492 -3.2492 -2.9602 -2.9602 -2.6143 -2.6143 -2.4948 -2.4948 -2.3830 -2.3830 -2.1699 -2.1699 -1.1006 -1.1006 -1.0741 -1.0741 1.3478 1.3478 1.4760 1.4760 1.7540 1.7540 2.7885 2.7885 3.3056 3.3056 3.3500 3.3500 3.6152 3.6152 3.6648 3.6648 3.8835 3.8835 8.3758 8.3758 11.0090 11.0090 11.2418 11.2418 11.3692 11.3692 k = 0.0000 0.4333-0.0000 ( 12356 PWs) bands (ev): -13.7464 -13.7464 -9.2765 -9.2765 -8.8783 -8.8783 -8.8034 -8.8034 -3.2590 -3.2590 -2.9604 -2.9604 -2.6207 -2.6207 -2.4931 -2.4931 -2.3838 -2.3838 -2.1700 -2.1700 -1.0974 -1.0974 -1.0711 -1.0711 1.3468 1.3468 1.4787 1.4787 1.7686 1.7686 2.7624 2.7624 3.3004 3.3004 3.3488 3.3488 3.6048 3.6048 3.6719 3.6719 3.8679 3.8679 8.4873 8.4873 11.0444 11.0444 11.2901 11.2901 11.3923 11.3923 k = 0.0000 0.4500-0.0000 ( 12340 PWs) bands (ev): -13.7461 -13.7461 -9.2733 -9.2733 -8.8800 -8.8800 -8.8033 -8.8033 -3.2669 -3.2669 -2.9606 -2.9606 -2.6257 -2.6257 -2.4917 -2.4917 -2.3844 -2.3844 -2.1700 -2.1700 -1.0949 -1.0949 -1.0688 -1.0688 1.3459 1.3459 1.4807 1.4807 1.7805 1.7805 2.7414 2.7414 3.2962 3.2962 3.3479 3.3479 3.5965 3.5965 3.6788 3.6788 3.8545 3.8545 8.5805 8.5805 11.0692 11.0692 11.3283 11.3283 11.4122 11.4122 k = 0.0000 0.4667-0.0000 ( 12356 PWs) bands (ev): -13.7460 -13.7460 -9.2709 -9.2709 -8.8812 -8.8812 -8.8032 -8.8032 -3.2726 -3.2726 -2.9608 -2.9608 -2.6292 -2.6292 -2.4908 -2.4908 -2.3849 -2.3849 -2.1700 -2.1700 -1.0931 -1.0931 -1.0671 -1.0671 1.3453 1.3453 1.4822 1.4822 1.7894 1.7894 2.7259 2.7259 3.2932 3.2932 3.3475 3.3475 3.5905 3.5905 3.6847 3.6847 3.8438 3.8438 8.6512 8.6512 11.0845 11.0845 11.3555 11.3555 11.4278 11.4278 k = 0.0000 0.4833-0.0000 ( 12344 PWs) bands (ev): -13.7459 -13.7459 -9.2695 -9.2695 -8.8820 -8.8820 -8.8031 -8.8031 -3.2760 -3.2760 -2.9608 -2.9608 -2.6313 -2.6313 -2.4902 -2.4902 -2.3851 -2.3851 -2.1701 -2.1701 -1.0920 -1.0920 -1.0661 -1.0661 1.3449 1.3449 1.4831 1.4831 1.7949 1.7949 2.7165 2.7165 3.2914 3.2914 3.3472 3.3472 3.5867 3.5867 3.6887 3.6887 3.8369 3.8369 8.6954 8.6954 11.0922 11.0922 11.3716 11.3716 11.4380 11.4380 k = 0.0000 0.5000-0.0000 ( 12356 PWs) bands (ev): -13.7458 -13.7458 -9.2690 -9.2690 -8.8822 -8.8822 -8.8031 -8.8031 -3.2772 -3.2772 -2.9609 -2.9609 -2.6320 -2.6320 -2.4900 -2.4900 -2.3852 -2.3852 -2.1701 -2.1701 -1.0916 -1.0916 -1.0657 -1.0657 1.3447 1.3447 1.4834 1.4834 1.7967 1.7967 2.7133 2.7133 3.2908 3.2908 3.3472 3.3472 3.5855 3.5855 3.6902 3.6902 3.8345 3.8345 8.7105 8.7105 11.0944 11.0944 11.3769 11.3769 11.4416 11.4416 k = 0.0000 0.5000-0.0000 ( 12356 PWs) bands (ev): -13.7458 -13.7458 -9.2690 -9.2690 -8.8822 -8.8822 -8.8031 -8.8031 -3.2772 -3.2772 -2.9609 -2.9609 -2.6320 -2.6320 -2.4900 -2.4900 -2.3852 -2.3852 -2.1701 -2.1701 -1.0916 -1.0916 -1.0657 -1.0657 1.3447 1.3447 1.4834 1.4834 1.7967 1.7967 2.7133 2.7133 3.2908 3.2908 3.3472 3.3472 3.5855 3.5855 3.6902 3.6902 3.8345 3.8345 8.7105 8.7105 11.0944 11.0944 11.3769 11.3769 11.4416 11.4416 k = 0.0167 0.5000-0.0000 ( 12332 PWs) bands (ev): -13.7458 -13.7458 -9.2685 -9.2685 -8.8823 -8.8823 -8.8032 -8.8032 -3.2772 -3.2772 -2.9612 -2.9612 -2.6320 -2.6320 -2.4901 -2.4901 -2.3853 -2.3853 -2.1714 -2.1714 -1.0917 -1.0917 -1.0661 -1.0661 1.3369 1.3369 1.4720 1.4720 1.8193 1.8193 2.7123 2.7123 3.2839 3.2839 3.3542 3.3542 3.5852 3.5852 3.6920 3.6920 3.8348 3.8348 8.7124 8.7124 11.0976 11.0976 11.3784 11.3784 11.4440 11.4440 k = 0.0333 0.5000-0.0000 ( 12318 PWs) bands (ev): -13.7457 -13.7457 -9.2670 -9.2670 -8.8824 -8.8824 -8.8035 -8.8035 -3.2774 -3.2774 -2.9624 -2.9624 -2.6320 -2.6320 -2.4906 -2.4906 -2.3855 -2.3855 -2.1756 -2.1756 -1.0920 -1.0920 -1.0671 -1.0671 1.3102 1.3102 1.4515 1.4515 1.8760 1.8760 2.7091 2.7091 3.2696 3.2696 3.3693 3.3693 3.5844 3.5844 3.6976 3.6976 3.8356 3.8356 8.7179 8.7179 11.1070 11.1070 11.3827 11.3827 11.4514 11.4514 k = 0.0500 0.5000-0.0000 ( 12338 PWs) bands (ev): -13.7456 -13.7456 -9.2647 -9.2647 -8.8826 -8.8826 -8.8041 -8.8041 -3.2778 -3.2778 -2.9643 -2.9643 -2.6321 -2.6321 -2.4914 -2.4914 -2.3859 -2.3859 -2.1824 -2.1824 -1.0926 -1.0926 -1.0687 -1.0687 1.2636 1.2636 1.4389 1.4389 1.9510 1.9510 2.7038 2.7038 3.2539 3.2539 3.3858 3.3858 3.5830 3.5830 3.7069 3.7069 3.8373 3.8373 8.7272 8.7272 11.1227 11.1227 11.3895 11.3895 11.4639 11.4639 k = 0.0667 0.5000-0.0000 ( 12330 PWs) bands (ev): -13.7455 -13.7455 -9.2613 -9.2613 -8.8828 -8.8828 -8.8048 -8.8048 -3.2783 -3.2783 -2.9670 -2.9670 -2.6322 -2.6322 -2.4926 -2.4926 -2.3863 -2.3863 -2.1917 -2.1917 -1.0934 -1.0934 -1.0709 -1.0709 1.2047 1.2047 1.4354 1.4354 2.0351 2.0351 2.6963 2.6963 3.2395 3.2395 3.4010 3.4010 3.5809 3.5809 3.7201 3.7201 3.8400 3.8400 8.7402 8.7402 11.1445 11.1445 11.3983 11.3983 11.4818 11.4818 k = 0.0833 0.5000-0.0000 ( 12330 PWs) bands (ev): -13.7452 -13.7452 -9.2571 -9.2571 -8.8832 -8.8832 -8.8058 -8.8058 -3.2789 -3.2789 -2.9705 -2.9705 -2.6323 -2.6323 -2.4940 -2.4940 -2.3869 -2.3869 -2.2035 -2.2035 -1.0946 -1.0946 -1.0736 -1.0736 1.1410 1.1410 1.4375 1.4375 2.1239 2.1239 2.6866 2.6866 3.2274 3.2274 3.4135 3.4135 3.5782 3.5782 3.7374 3.7374 3.8444 3.8444 8.7570 8.7570 11.1725 11.1725 11.4087 11.4087 11.5053 11.5053 k = 0.1000 0.5000-0.0000 ( 12340 PWs) bands (ev): -13.7450 -13.7450 -9.2520 -9.2520 -8.8836 -8.8836 -8.8070 -8.8070 -3.2797 -3.2797 -2.9747 -2.9747 -2.6325 -2.6325 -2.4958 -2.4958 -2.3877 -2.3877 -2.2174 -2.2174 -1.0963 -1.0963 -1.0764 -1.0764 1.0766 1.0766 1.4429 1.4429 2.2148 2.2148 2.6749 2.6749 3.2182 3.2182 3.4226 3.4226 3.5746 3.5746 3.7585 3.7585 3.8510 3.8510 8.7777 8.7777 11.2064 11.2064 11.4201 11.4201 11.5344 11.5344 k = 0.1167 0.5000-0.0000 ( 12344 PWs) bands (ev): -13.7447 -13.7447 -9.2460 -9.2460 -8.8841 -8.8841 -8.8085 -8.8085 -3.2807 -3.2807 -2.9797 -2.9797 -2.6327 -2.6327 -2.4978 -2.4978 -2.3885 -2.3885 -2.2332 -2.2332 -1.0986 -1.0986 -1.0793 -1.0793 1.0134 1.0134 1.4507 1.4507 2.3060 2.3060 2.6614 2.6614 3.2121 3.2121 3.4282 3.4282 3.5700 3.5700 3.7831 3.7831 3.8604 3.8604 8.8024 8.8024 11.2462 11.2462 11.4321 11.4321 11.5689 11.5689 k = 0.1333 0.5000-0.0000 ( 12346 PWs) bands (ev): -13.7444 -13.7444 -9.2392 -9.2392 -8.8846 -8.8846 -8.8102 -8.8102 -3.2820 -3.2820 -2.9855 -2.9855 -2.6330 -2.6330 -2.5001 -2.5001 -2.3895 -2.3895 -2.2507 -2.2507 -1.1017 -1.1017 -1.0820 -1.0820 0.9526 0.9526 1.4604 1.4604 2.3959 2.3959 2.6466 2.6466 3.2092 3.2092 3.4303 3.4303 3.5639 3.5639 3.8109 3.8109 3.8731 3.8731 8.8312 8.8312 11.2916 11.2916 11.4440 11.4440 11.6087 11.6087 k = 0.1500 0.5000-0.0000 ( 12354 PWs) bands (ev): -13.7440 -13.7440 -9.2316 -9.2316 -8.8852 -8.8852 -8.8121 -8.8121 -3.2834 -3.2834 -2.9920 -2.9920 -2.6334 -2.6334 -2.5027 -2.5027 -2.3906 -2.3906 -2.2694 -2.2694 -1.1058 -1.1058 -1.0843 -1.0843 0.8946 0.8946 1.4715 1.4715 2.4818 2.4818 2.6323 2.6323 3.2096 3.2096 3.4294 3.4294 3.5563 3.5563 3.8411 3.8411 3.8897 3.8897 8.8641 8.8641 11.3422 11.3422 11.4550 11.4550 11.6535 11.6535 k = 0.1667 0.5000-0.0000 ( 12338 PWs) bands (ev): -13.7436 -13.7436 -9.2232 -9.2232 -8.8859 -8.8859 -8.8143 -8.8143 -3.2851 -3.2851 -2.9992 -2.9992 -2.6338 -2.6338 -2.5055 -2.5055 -2.3917 -2.3917 -2.2891 -2.2891 -1.1107 -1.1107 -1.0862 -1.0862 0.8399 0.8399 1.4840 1.4840 2.5534 2.5534 2.6280 2.6280 3.2130 3.2130 3.4258 3.4258 3.5468 3.5468 3.8734 3.8734 3.9107 3.9107 8.9014 8.9014 11.3973 11.3973 11.4641 11.4641 11.7028 11.7028 k = 0.1833 0.5000-0.0000 ( 12340 PWs) bands (ev): -13.7432 -13.7432 -9.2142 -9.2142 -8.8865 -8.8865 -8.8168 -8.8168 -3.2871 -3.2871 -3.0071 -3.0071 -2.6343 -2.6343 -2.5085 -2.5085 -2.3930 -2.3930 -2.3093 -2.3093 -1.1163 -1.1163 -1.0877 -1.0877 0.7885 0.7885 1.4977 1.4977 2.5707 2.5707 2.6731 2.6731 3.2194 3.2194 3.4201 3.4201 3.5355 3.5355 3.9073 3.9073 3.9359 3.9359 8.9431 8.9431 11.4504 11.4504 11.4752 11.4752 11.7559 11.7559 k = 0.2000 0.5000-0.0000 ( 12348 PWs) bands (ev): -13.7428 -13.7428 -9.2046 -9.2046 -8.8873 -8.8873 -8.8196 -8.8196 -3.2895 -3.2895 -3.0157 -3.0157 -2.6349 -2.6349 -2.5117 -2.5117 -2.3945 -2.3945 -2.3296 -2.3296 -1.1225 -1.1225 -1.0889 -1.0889 0.7405 0.7405 1.5123 1.5123 2.5565 2.5565 2.7440 2.7440 3.2283 3.2283 3.4128 3.4128 3.5225 3.5225 3.9426 3.9426 3.9653 3.9653 8.9894 8.9894 11.4602 11.4602 11.5263 11.5263 11.8097 11.8097 k = 0.2167 0.5000-0.0000 ( 12348 PWs) bands (ev): -13.7423 -13.7423 -9.1944 -9.1944 -8.8880 -8.8880 -8.8227 -8.8227 -3.2922 -3.2922 -3.0247 -3.0247 -2.6357 -2.6357 -2.5151 -2.5151 -2.3963 -2.3963 -2.3496 -2.3496 -1.1290 -1.1290 -1.0900 -1.0900 0.6959 0.6959 1.5277 1.5277 2.5374 2.5374 2.8138 2.8138 3.2396 3.2396 3.4043 3.4043 3.5080 3.5080 3.9794 3.9794 3.9984 3.9984 9.0404 9.0404 11.4494 11.4494 11.5906 11.5906 11.8345 11.8346 k = 0.2333 0.5000-0.0000 ( 12352 PWs) bands (ev): -13.7419 -13.7419 -9.1837 -9.1837 -8.8888 -8.8888 -8.8261 -8.8261 -3.2953 -3.2953 -3.0342 -3.0342 -2.6366 -2.6366 -2.5186 -2.5186 -2.3990 -2.3990 -2.3683 -2.3683 -1.1357 -1.1357 -1.0909 -1.0909 0.6546 0.6546 1.5439 1.5439 2.5169 2.5169 2.8785 2.8785 3.2530 3.2530 3.3951 3.3951 3.4921 3.4921 4.0168 4.0168 4.0354 4.0354 9.0964 9.0964 11.4281 11.4281 11.6534 11.6534 11.8242 11.8242 k = 0.2500 0.5000-0.0000 ( 12348 PWs) bands (ev): -13.7414 -13.7414 -9.1725 -9.1725 -8.8895 -8.8895 -8.8298 -8.8298 -3.2989 -3.2989 -3.0440 -3.0440 -2.6376 -2.6376 -2.5223 -2.5223 -2.4043 -2.4043 -2.3836 -2.3836 -1.1426 -1.1426 -1.0916 -1.0916 0.6167 0.6167 1.5605 1.5605 2.4963 2.4963 2.9367 2.9367 3.2679 3.2679 3.3854 3.3854 3.4751 3.4751 4.0535 4.0535 4.0769 4.0769 9.1574 9.1574 11.3979 11.3979 11.7074 11.7074 11.8094 11.8094 k = 0.2667 0.5000-0.0000 ( 12336 PWs) bands (ev): -13.7410 -13.7410 -9.1611 -9.1611 -8.8903 -8.8903 -8.8338 -8.8338 -3.3029 -3.3029 -3.0540 -3.0540 -2.6389 -2.6389 -2.5259 -2.5259 -2.4155 -2.4155 -2.3919 -2.3919 -1.1495 -1.1495 -1.0923 -1.0923 0.5819 0.5819 1.5775 1.5775 2.4758 2.4758 2.9883 2.9883 3.2837 3.2837 3.3760 3.3760 3.4574 3.4574 4.0887 4.0887 4.1226 4.1226 9.2237 9.2237 11.3613 11.3613 11.7472 11.7472 11.7935 11.7935 k = 0.2833 0.5000-0.0000 ( 12340 PWs) bands (ev): -13.7405 -13.7405 -9.1493 -9.1493 -8.8911 -8.8911 -8.8381 -8.8381 -3.3074 -3.3074 -3.0640 -3.0640 -2.6403 -2.6403 -2.5296 -2.5296 -2.4303 -2.4303 -2.3955 -2.3955 -1.1563 -1.1563 -1.0930 -1.0930 0.5501 0.5501 1.5947 1.5947 2.4559 2.4559 3.0332 3.0332 3.2993 3.2993 3.3675 3.3675 3.4393 3.4393 4.1225 4.1225 4.1714 4.1714 9.2954 9.2954 11.3210 11.3210 11.7723 11.7723 11.7805 11.7805 k = 0.3000 0.5000-0.0000 ( 12352 PWs) bands (ev): -13.7400 -13.7400 -9.1374 -9.1374 -8.8918 -8.8918 -8.8427 -8.8427 -3.3124 -3.3124 -3.0737 -3.0737 -2.6420 -2.6420 -2.5333 -2.5333 -2.4451 -2.4451 -2.3975 -2.3975 -1.1629 -1.1629 -1.0935 -1.0935 0.5213 0.5213 1.6118 1.6118 2.4367 2.4367 3.0718 3.0718 3.3123 3.3123 3.3621 3.3621 3.4213 3.4213 4.1550 4.1550 4.2222 4.2222 9.3726 9.3726 11.2790 11.2790 11.7588 11.7588 11.7997 11.7997 k = 0.3167 0.5000-0.0000 ( 12352 PWs) bands (ev): -13.7396 -13.7396 -9.1254 -9.1254 -8.8925 -8.8925 -8.8476 -8.8476 -3.3178 -3.3178 -3.0831 -3.0831 -2.6439 -2.6439 -2.5368 -2.5368 -2.4589 -2.4589 -2.3990 -2.3990 -1.1694 -1.1694 -1.0940 -1.0940 0.4953 0.4953 1.6288 1.6288 2.4186 2.4186 3.1049 3.1049 3.3182 3.3182 3.3631 3.3631 3.4042 3.4042 4.1859 4.1859 4.2737 4.2737 9.4553 9.4553 11.2370 11.2370 11.7417 11.7417 11.8193 11.8193 k = 0.3333 0.5000-0.0000 ( 12346 PWs) bands (ev): -13.7392 -13.7392 -9.1135 -9.1135 -8.8933 -8.8933 -8.8528 -8.8528 -3.3236 -3.3236 -3.0920 -3.0920 -2.6460 -2.6460 -2.5402 -2.5402 -2.4714 -2.4714 -2.4003 -2.4003 -1.1755 -1.1755 -1.0944 -1.0944 0.4720 0.4720 1.6453 1.6453 2.4015 2.4015 3.1329 3.1329 3.3158 3.3158 3.3678 3.3678 3.3918 3.3918 4.2150 4.2150 4.3247 4.3247 9.5436 9.5436 11.1960 11.1960 11.7241 11.7241 11.8367 11.8367 k = 0.3500 0.5000-0.0000 ( 12358 PWs) bands (ev): -13.7388 -13.7388 -9.1016 -9.1016 -8.8939 -8.8939 -8.8582 -8.8582 -3.3296 -3.3296 -3.1002 -3.1002 -2.6482 -2.6482 -2.5433 -2.5433 -2.4824 -2.4824 -2.4014 -2.4014 -1.1812 -1.1812 -1.0947 -1.0947 0.4513 0.4513 1.6611 1.6611 2.3857 2.3857 3.1568 3.1568 3.3093 3.3093 3.3607 3.3607 3.3955 3.3955 4.2422 4.2422 4.3744 4.3744 9.6375 9.6375 11.1569 11.1569 11.7059 11.7059 11.8515 11.8515 k = 0.3667 0.5000-0.0000 ( 12354 PWs) bands (ev): -13.7384 -13.7384 -9.0901 -9.0901 -8.8946 -8.8946 -8.8638 -8.8638 -3.3358 -3.3358 -3.1076 -3.1076 -2.6505 -2.6505 -2.5461 -2.5461 -2.4920 -2.4920 -2.4023 -2.4023 -1.1865 -1.1865 -1.0950 -1.0950 0.4331 0.4331 1.6761 1.6761 2.3713 2.3713 3.1770 3.1770 3.3016 3.3016 3.3466 3.3466 3.4077 3.4077 4.2671 4.2671 4.4215 4.4215 9.7368 9.7368 11.1202 11.1202 11.6854 11.6854 11.8628 11.8628 k = 0.3833 0.5000-0.0000 ( 12354 PWs) bands (ev): -13.7381 -13.7381 -9.0790 -9.0790 -8.8951 -8.8951 -8.8694 -8.8694 -3.3420 -3.3420 -3.1142 -3.1142 -2.6528 -2.6528 -2.5485 -2.5485 -2.5002 -2.5002 -2.4032 -2.4032 -1.1913 -1.1913 -1.0953 -1.0953 0.4173 0.4173 1.6900 1.6900 2.3584 2.3584 3.1941 3.1941 3.2938 3.2938 3.3323 3.3323 3.4205 3.4205 4.2897 4.2897 4.4652 4.4652 9.8413 9.8413 11.0863 11.0863 11.6584 11.6584 11.8622 11.8622 k = 0.4000 0.5000-0.0000 ( 12344 PWs) bands (ev): -13.7378 -13.7378 -9.0685 -9.0685 -8.8957 -8.8957 -8.8750 -8.8750 -3.3479 -3.3479 -3.1198 -3.1198 -2.6551 -2.6551 -2.5506 -2.5506 -2.5071 -2.5071 -2.4039 -2.4039 -1.1955 -1.1955 -1.0955 -1.0955 0.4037 0.4037 1.7026 1.7026 2.3470 2.3470 3.2083 3.2083 3.2864 3.2864 3.3193 3.3193 3.4323 3.4323 4.3096 4.3096 4.5048 4.5048 9.9507 9.9507 11.0553 11.0553 11.6111 11.6111 11.7995 11.7995 k = 0.4167 0.5000-0.0000 ( 12352 PWs) bands (ev): -13.7376 -13.7376 -9.0588 -9.0588 -8.8962 -8.8962 -8.8803 -8.8803 -3.3533 -3.3533 -3.1246 -3.1246 -2.6572 -2.6572 -2.5522 -2.5522 -2.5129 -2.5129 -2.4045 -2.4045 -1.1992 -1.1992 -1.0957 -1.0957 0.3924 0.3924 1.7137 1.7137 2.3372 2.3372 3.2199 3.2199 3.2796 3.2796 3.3081 3.3081 3.4426 3.4426 4.3268 4.3268 4.5393 4.5393 10.0642 10.0642 11.0266 11.0266 11.5239 11.5239 11.7382 11.7382 k = 0.4333 0.5000-0.0000 ( 12352 PWs) bands (ev): -13.7374 -13.7374 -9.0502 -9.0502 -8.8968 -8.8968 -8.8852 -8.8852 -3.3581 -3.3581 -3.1284 -3.1284 -2.6591 -2.6591 -2.5535 -2.5535 -2.5176 -2.5176 -2.4050 -2.4050 -1.2022 -1.2022 -1.0958 -1.0958 0.3832 0.3832 1.7231 1.7231 2.3292 2.3292 3.2291 3.2291 3.2737 3.2737 3.2989 3.2989 3.4511 3.4511 4.3411 4.3411 4.5684 4.5684 10.1809 10.1809 10.9993 10.9993 11.4085 11.4085 11.7083 11.7083 k = 0.4500 0.5000-0.0000 ( 12362 PWs) bands (ev): -13.7372 -13.7372 -9.0430 -9.0430 -8.8975 -8.8975 -8.8893 -8.8893 -3.3621 -3.3621 -3.1313 -3.1313 -2.6607 -2.6607 -2.5543 -2.5543 -2.5212 -2.5212 -2.4054 -2.4054 -1.2046 -1.2046 -1.0959 -1.0959 0.3762 0.3762 1.7306 1.7306 2.3229 2.3229 3.2358 3.2358 3.2690 3.2690 3.2919 3.2919 3.4578 3.4578 4.3524 4.3524 4.5915 4.5915 10.2985 10.2985 10.9701 10.9701 11.2908 11.2908 11.6927 11.6927 k = 0.4667 0.5000-0.0000 ( 12372 PWs) bands (ev): -13.7371 -13.7371 -9.0375 -9.0375 -8.8983 -8.8983 -8.8921 -8.8921 -3.3650 -3.3650 -3.1334 -3.1334 -2.6618 -2.6618 -2.5549 -2.5549 -2.5238 -2.5238 -2.4057 -2.4057 -1.2064 -1.2064 -1.0960 -1.0960 0.3711 0.3711 1.7360 1.7360 2.3183 2.3183 3.2402 3.2402 3.2656 3.2656 3.2869 3.2869 3.4626 3.4626 4.3605 4.3605 4.6082 4.6082 10.4127 10.4127 10.9327 10.9327 11.1905 11.1905 11.6838 11.6838 k = 0.4833 0.5000-0.0000 ( 12372 PWs) bands (ev): -13.7370 -13.7370 -9.0340 -9.0340 -8.8992 -8.8992 -8.8936 -8.8936 -3.3668 -3.3668 -3.1347 -3.1347 -2.6625 -2.6625 -2.5552 -2.5552 -2.5253 -2.5253 -2.4059 -2.4059 -1.2074 -1.2074 -1.0960 -1.0960 0.3681 0.3681 1.7393 1.7393 2.3156 2.3156 3.2425 3.2425 3.2639 3.2639 3.2840 3.2840 3.4655 3.4655 4.3653 4.3653 4.6184 4.6184 10.5110 10.5110 10.8833 10.8833 11.1268 11.1268 11.6790 11.6790 k = 0.5000 0.5000-0.0000 ( 12408 PWs) bands (ev): -13.7370 -13.7370 -9.0328 -9.0328 -8.8996 -8.8996 -8.8940 -8.8940 -3.3674 -3.3674 -3.1351 -3.1351 -2.6628 -2.6628 -2.5553 -2.5553 -2.5258 -2.5258 -2.4059 -2.4059 -1.2078 -1.2078 -1.0961 -1.0961 0.3671 0.3671 1.7404 1.7404 2.3147 2.3147 3.2431 3.2431 3.2633 3.2633 3.2831 3.2831 3.4665 3.4665 4.3670 4.3670 4.6218 4.6218 10.5565 10.5565 10.8530 10.8530 11.1064 11.1064 11.6775 11.6775 k = 0.5000 0.5000-0.0000 ( 12408 PWs) bands (ev): -13.7370 -13.7370 -9.0328 -9.0328 -8.8996 -8.8996 -8.8940 -8.8940 -3.3674 -3.3674 -3.1351 -3.1351 -2.6628 -2.6628 -2.5553 -2.5553 -2.5258 -2.5258 -2.4059 -2.4059 -1.2078 -1.2078 -1.0961 -1.0961 0.3671 0.3671 1.7404 1.7404 2.3147 2.3147 3.2431 3.2431 3.2633 3.2633 3.2831 3.2831 3.4665 3.4665 4.3670 4.3670 4.6218 4.6218 10.5565 10.5565 10.8530 10.8530 11.1064 11.1064 11.6775 11.6775 k = 0.4881 0.4881-0.0000 ( 12380 PWs) bands (ev): -13.7370 -13.7370 -9.0340 -9.0340 -8.8992 -8.8992 -8.8936 -8.8936 -3.3668 -3.3668 -3.1347 -3.1347 -2.6625 -2.6625 -2.5552 -2.5552 -2.5253 -2.5253 -2.4059 -2.4059 -1.2074 -1.2074 -1.0960 -1.0960 0.3681 0.3681 1.7393 1.7393 2.3156 2.3156 3.2424 3.2424 3.2639 3.2639 3.2841 3.2841 3.4655 3.4655 4.3653 4.3653 4.6183 4.6183 10.5097 10.5097 10.8849 10.8849 11.1266 11.1266 11.6789 11.6789 k = 0.4762 0.4762-0.0000 ( 12372 PWs) bands (ev): -13.7371 -13.7371 -9.0376 -9.0376 -8.8981 -8.8981 -8.8922 -8.8922 -3.3649 -3.3649 -3.1334 -3.1334 -2.6618 -2.6618 -2.5549 -2.5549 -2.5237 -2.5237 -2.4057 -2.4057 -1.2064 -1.2064 -1.0960 -1.0960 0.3712 0.3712 1.7359 1.7359 2.3184 2.3184 3.2400 3.2400 3.2657 3.2657 3.2872 3.2872 3.4625 3.4625 4.3602 4.3602 4.6082 4.6082 10.4058 10.4058 10.9457 10.9457 11.1849 11.1849 11.6818 11.6818 k = 0.4643 0.4643-0.0000 ( 12354 PWs) bands (ev): -13.7372 -13.7372 -9.0432 -9.0432 -8.8969 -8.8969 -8.8896 -8.8896 -3.3618 -3.3618 -3.1313 -3.1313 -2.6605 -2.6605 -2.5544 -2.5544 -2.5212 -2.5212 -2.4054 -2.4054 -1.2046 -1.2046 -1.0959 -1.0959 0.3763 0.3763 1.7304 1.7304 2.3231 2.3231 3.2353 3.2353 3.2688 3.2688 3.2928 3.2928 3.4576 3.4576 4.3513 4.3513 4.5921 4.5921 10.2804 10.2804 11.0092 11.0092 11.2710 11.2710 11.6820 11.6820 k = 0.4524 0.4524-0.0000 ( 12362 PWs) bands (ev): -13.7374 -13.7374 -9.0507 -9.0507 -8.8957 -8.8957 -8.8860 -8.8860 -3.3575 -3.3575 -3.1285 -3.1285 -2.6587 -2.6587 -2.5535 -2.5535 -2.5177 -2.5177 -2.4050 -2.4050 -1.2022 -1.2022 -1.0958 -1.0958 0.3833 0.3833 1.7228 1.7228 2.3296 2.3296 3.2281 3.2281 3.2728 3.2728 3.3015 3.3015 3.4508 3.4508 4.3380 4.3380 4.5711 4.5711 10.1454 10.1454 11.0766 11.0766 11.3703 11.3703 11.6740 11.6740 k = 0.4405 0.4405-0.0000 ( 12364 PWs) bands (ev): -13.7376 -13.7376 -9.0597 -9.0597 -8.8944 -8.8944 -8.8816 -8.8816 -3.3519 -3.3519 -3.1249 -3.1249 -2.6564 -2.6564 -2.5524 -2.5524 -2.5133 -2.5133 -2.4045 -2.4045 -1.1993 -1.1993 -1.0957 -1.0957 0.3923 0.3923 1.7133 1.7133 2.3381 2.3381 3.2186 3.2186 3.2772 3.2772 3.3133 3.3133 3.4420 3.4420 4.3198 4.3198 4.5468 4.5468 10.0052 10.0052 11.1525 11.1525 11.4712 11.4712 11.6542 11.6542 k = 0.4286 0.4286-0.0000 ( 12364 PWs) bands (ev): -13.7379 -13.7379 -9.0699 -9.0699 -8.8929 -8.8929 -8.8768 -8.8768 -3.3452 -3.3452 -3.1207 -3.1207 -2.6536 -2.6536 -2.5510 -2.5510 -2.5080 -2.5080 -2.4038 -2.4038 -1.1958 -1.1958 -1.0955 -1.0955 0.4033 0.4033 1.7022 1.7022 2.3485 2.3485 3.2068 3.2068 3.2820 3.2820 3.3281 3.3281 3.4312 3.4312 4.2957 4.2957 4.5209 4.5209 9.8617 9.8617 11.2389 11.2389 11.5653 11.5653 11.6239 11.6239 k = 0.4167 0.4167-0.0000 ( 12368 PWs) bands (ev): -13.7382 -13.7382 -9.0810 -9.0810 -8.8913 -8.8913 -8.8718 -8.8718 -3.3374 -3.3374 -3.1158 -3.1158 -2.6501 -2.6501 -2.5494 -2.5494 -2.5020 -2.5020 -2.4031 -2.4031 -1.1919 -1.1919 -1.0953 -1.0953 0.4161 0.4161 1.6896 1.6896 2.3609 2.3609 3.1927 3.1927 3.2872 3.2872 3.3455 3.3455 3.4186 3.4186 4.2651 4.2651 4.4954 4.4954 9.7160 9.7160 11.3365 11.3365 11.5775 11.5775 11.6548 11.6548 k = 0.4048 0.4048-0.0000 ( 12368 PWs) bands (ev): -13.7386 -13.7386 -9.0929 -9.0929 -8.8896 -8.8896 -8.8668 -8.8668 -3.3284 -3.3284 -3.1103 -3.1103 -2.6460 -2.6460 -2.5475 -2.5475 -2.4952 -2.4952 -2.4022 -2.4022 -1.1877 -1.1877 -1.0951 -1.0951 0.4307 0.4307 1.6758 1.6758 2.3753 2.3753 3.1763 3.1763 3.2927 3.2927 3.3651 3.3651 3.4042 3.4042 4.2282 4.2282 4.4713 4.4713 9.5687 9.5687 11.4447 11.4447 11.5299 11.5299 11.7232 11.7232 k = 0.3929 0.3929-0.0000 ( 12364 PWs) bands (ev): -13.7390 -13.7390 -9.1055 -9.1055 -8.8876 -8.8876 -8.8619 -8.8619 -3.3185 -3.3185 -3.1044 -3.1044 -2.6412 -2.6412 -2.5454 -2.5454 -2.4876 -2.4876 -2.4012 -2.4012 -1.1833 -1.1833 -1.0947 -1.0947 0.4471 0.4471 1.6609 1.6609 2.3918 2.3918 3.1573 3.1573 3.2988 3.2988 3.3845 3.3845 3.3901 3.3901 4.1859 4.1859 4.4491 4.4491 9.4202 9.4202 11.4739 11.4739 11.5652 11.5652 11.7735 11.7735 k = 0.3810 0.3810-0.0000 ( 12348 PWs) bands (ev): -13.7394 -13.7394 -9.1185 -9.1185 -8.8855 -8.8855 -8.8572 -8.8572 -3.3075 -3.3075 -3.0981 -3.0981 -2.6357 -2.6357 -2.5432 -2.5432 -2.4793 -2.4793 -2.4001 -2.4001 -1.1788 -1.1788 -1.0944 -1.0944 0.4652 0.4652 1.6454 1.6454 2.4104 2.4104 3.1354 3.1354 3.3052 3.3052 3.3698 3.3698 3.4102 3.4102 4.1398 4.1398 4.4290 4.4290 9.2710 9.2710 11.4160 11.4160 11.6920 11.6920 11.8024 11.8024 k = 0.3690 0.3690-0.0000 ( 12330 PWs) bands (ev): -13.7399 -13.7399 -9.1319 -9.1319 -8.8832 -8.8832 -8.8527 -8.8527 -3.2956 -3.2956 -3.0915 -3.0915 -2.6294 -2.6294 -2.5410 -2.5410 -2.4703 -2.4703 -2.3989 -2.3989 -1.1744 -1.1744 -1.0939 -1.0939 0.4850 0.4850 1.6293 1.6293 2.4312 2.4312 3.1098 3.1098 3.3119 3.3119 3.3512 3.3512 3.4346 3.4346 4.0916 4.0916 4.4104 4.4104 9.1212 9.1212 11.3547 11.3547 11.7949 11.7949 11.8393 11.8393 k = 0.3571 0.3571-0.0000 ( 12334 PWs) bands (ev): -13.7405 -13.7405 -9.1456 -9.1456 -8.8807 -8.8807 -8.8485 -8.8485 -3.2829 -3.2829 -3.0846 -3.0846 -2.6224 -2.6224 -2.5388 -2.5388 -2.4606 -2.4606 -2.3975 -2.3975 -1.1702 -1.1702 -1.0934 -1.0934 0.5063 0.5063 1.6128 1.6128 2.4542 2.4542 3.0799 3.0799 3.3174 3.3174 3.3338 3.3338 3.4600 3.4600 4.0433 4.0433 4.3930 4.3930 8.9711 8.9711 11.2913 11.2913 11.7821 11.7821 11.9613 11.9613 k = 0.3452 0.3452-0.0000 ( 12338 PWs) bands (ev): -13.7410 -13.7410 -9.1595 -9.1595 -8.8781 -8.8781 -8.8447 -8.8447 -3.2694 -3.2694 -3.0776 -3.0776 -2.6145 -2.6145 -2.5366 -2.5366 -2.4502 -2.4502 -2.3961 -2.3961 -1.1664 -1.1664 -1.0929 -1.0929 0.5291 0.5291 1.5963 1.5963 2.4796 2.4796 3.0445 3.0445 3.3093 3.3093 3.3309 3.3309 3.4861 3.4861 3.9964 3.9964 4.3765 4.3765 8.8209 8.8209 11.2267 11.2267 11.7432 11.7432 11.9137 11.9137 k = 0.3333 0.3333-0.0000 ( 12356 PWs) bands (ev): -13.7417 -13.7417 -9.1735 -9.1735 -8.8753 -8.8753 -8.8411 -8.8411 -3.2552 -3.2552 -3.0705 -3.0705 -2.6058 -2.6058 -2.5347 -2.5347 -2.4393 -2.4393 -2.3944 -2.3944 -1.1631 -1.1631 -1.0924 -1.0924 0.5535 0.5535 1.5798 1.5798 2.5073 2.5073 3.0027 3.0027 3.2928 3.2928 3.3381 3.3381 3.5128 3.5128 3.9524 3.9524 4.3606 4.3606 8.6708 8.6708 11.1613 11.1613 11.6878 11.6878 11.7955 11.7955 k = 0.3214 0.3214-0.0000 ( 12348 PWs) bands (ev): -13.7423 -13.7423 -9.1876 -9.1876 -8.8725 -8.8725 -8.8378 -8.8378 -3.2405 -3.2405 -3.0633 -3.0633 -2.5962 -2.5962 -2.5329 -2.5329 -2.4279 -2.4279 -2.3926 -2.3926 -1.1604 -1.1604 -1.0919 -1.0919 0.5792 0.5792 1.5635 1.5635 2.5373 2.5373 2.9541 2.9541 3.2779 3.2779 3.3467 3.3467 3.5396 3.5396 3.9120 3.9120 4.3454 4.3454 8.5210 8.5210 11.0956 11.0956 11.6203 11.6203 11.6753 11.6753 k = 0.3095 0.3095-0.0000 ( 12348 PWs) bands (ev): -13.7430 -13.7430 -9.2016 -9.2016 -8.8695 -8.8695 -8.8348 -8.8348 -3.2252 -3.2252 -3.0562 -3.0562 -2.5856 -2.5856 -2.5314 -2.5314 -2.4161 -2.4161 -2.3906 -2.3906 -1.1583 -1.1583 -1.0915 -1.0915 0.6064 0.6064 1.5476 1.5476 2.5695 2.5695 2.8986 2.8986 3.2658 3.2658 3.3557 3.3557 3.5665 3.5665 3.8759 3.8759 4.3307 4.3307 8.3717 8.3717 11.0300 11.0300 11.5435 11.5435 11.5569 11.5569 k = 0.2976 0.2976-0.0000 ( 12356 PWs) bands (ev): -13.7437 -13.7437 -9.2155 -9.2155 -8.8664 -8.8664 -8.8320 -8.8320 -3.2096 -3.2096 -3.0491 -3.0491 -2.5741 -2.5741 -2.5301 -2.5301 -2.4043 -2.4043 -2.3880 -2.3880 -1.1570 -1.1570 -1.0913 -1.0913 0.6349 0.6349 1.5321 1.5321 2.6036 2.6036 2.8371 2.8371 3.2570 3.2570 3.3651 3.3651 3.5932 3.5932 3.8440 3.8440 4.3165 4.3165 8.2231 8.2231 10.9647 10.9647 11.4381 11.4381 11.4629 11.4629 k = 0.2857 0.2857-0.0000 ( 12348 PWs) bands (ev): -13.7445 -13.7445 -9.2293 -9.2293 -8.8633 -8.8633 -8.8296 -8.8296 -3.1937 -3.1937 -3.0421 -3.0421 -2.5618 -2.5618 -2.5291 -2.5291 -2.3941 -2.3941 -2.3834 -2.3834 -1.1563 -1.1563 -1.0916 -1.0916 0.6648 0.6648 1.5172 1.5172 2.6373 2.6373 2.7727 2.7727 3.2517 3.2517 3.3748 3.3748 3.6196 3.6196 3.8163 3.8163 4.3030 4.3030 8.0753 8.0753 10.8999 10.8999 11.3235 11.3235 11.3762 11.3762 k = 0.2738 0.2738-0.0000 ( 12356 PWs) bands (ev): -13.7452 -13.7452 -9.2430 -9.2430 -8.8601 -8.8601 -8.8274 -8.8274 -3.1777 -3.1777 -3.0353 -3.0353 -2.5488 -2.5488 -2.5281 -2.5281 -2.3885 -2.3885 -2.3739 -2.3739 -1.1562 -1.1562 -1.0923 -1.0923 0.6959 0.6959 1.5030 1.5030 2.6527 2.6527 2.7244 2.7244 3.2498 3.2498 3.3846 3.3846 3.6454 3.6454 3.7925 3.7925 4.2901 4.2901 7.9285 7.9285 10.8358 10.8358 11.2113 11.2113 11.2868 11.2868 k = 0.2619 0.2619-0.0000 ( 12360 PWs) bands (ev): -13.7460 -13.7460 -9.2564 -9.2564 -8.8568 -8.8568 -8.8254 -8.8254 -3.1617 -3.1617 -3.0287 -3.0287 -2.5369 -2.5369 -2.5254 -2.5254 -2.3854 -2.3854 -2.3615 -2.3615 -1.1568 -1.1568 -1.0936 -1.0936 0.7283 0.7283 1.4894 1.4894 2.6009 2.6009 2.7421 2.7421 3.2510 3.2510 3.3946 3.3946 3.6706 3.6706 3.7723 3.7723 4.2779 4.2779 7.7828 7.7828 10.7726 10.7726 11.1020 11.1020 11.1954 11.1954 k = 0.2500 0.2500-0.0000 ( 12328 PWs) bands (ev): -13.7468 -13.7468 -9.2695 -9.2695 -8.8536 -8.8536 -8.8236 -8.8236 -3.1457 -3.1457 -3.0223 -3.0223 -2.5324 -2.5324 -2.5146 -2.5146 -2.3829 -2.3829 -2.3483 -2.3483 -1.1580 -1.1580 -1.0957 -1.0957 0.7619 0.7619 1.4767 1.4767 2.5251 2.5251 2.7836 2.7836 3.2553 3.2553 3.4045 3.4045 3.6948 3.6948 3.7555 3.7555 4.2666 4.2666 7.6386 7.6386 10.7103 10.7103 10.9958 10.9958 11.1029 11.1029 k = 0.2381 0.2381-0.0000 ( 12348 PWs) bands (ev): -13.7476 -13.7476 -9.2822 -9.2822 -8.8503 -8.8503 -8.8219 -8.8219 -3.1299 -3.1299 -3.0160 -3.0160 -2.5323 -2.5323 -2.4988 -2.4988 -2.3806 -2.3806 -2.3349 -2.3349 -1.1597 -1.1597 -1.0987 -1.0987 0.7966 0.7966 1.4647 1.4647 2.4445 2.4445 2.8305 2.8305 3.2624 3.2624 3.4144 3.4144 3.7166 3.7166 3.7431 3.7431 4.2562 4.2562 7.4958 7.4958 10.6488 10.6488 10.8930 10.8930 11.0100 11.0100 k = 0.2262 0.2262-0.0000 ( 12342 PWs) bands (ev): -13.7484 -13.7484 -9.2946 -9.2946 -8.8470 -8.8470 -8.8205 -8.8205 -3.1144 -3.1144 -3.0101 -3.0101 -2.5333 -2.5333 -2.4813 -2.4813 -2.3784 -2.3784 -2.3214 -2.3214 -1.1619 -1.1619 -1.1025 -1.1025 0.8324 0.8324 1.4536 1.4536 2.3623 2.3623 2.8806 2.8806 3.2720 3.2720 3.4242 3.4242 3.7230 3.7230 3.7476 3.7476 4.2469 4.2469 7.3549 7.3549 10.5883 10.5883 10.7938 10.7938 10.9171 10.9171 k = 0.2143 0.2143-0.0000 ( 12338 PWs) bands (ev): -13.7493 -13.7493 -9.3066 -9.3066 -8.8438 -8.8438 -8.8192 -8.8192 -3.0992 -3.0992 -3.0043 -3.0043 -2.5349 -2.5349 -2.4627 -2.4627 -2.3761 -2.3761 -2.3081 -2.3081 -1.1645 -1.1645 -1.1072 -1.1072 0.8691 0.8691 1.4432 1.4432 2.2797 2.2797 2.9329 2.9329 3.2838 3.2838 3.4337 3.4337 3.7153 3.7153 3.7677 3.7677 4.2386 4.2386 7.2158 7.2158 10.5288 10.5288 10.6984 10.6984 10.8248 10.8248 k = 0.2024 0.2024-0.0000 ( 12340 PWs) bands (ev): -13.7501 -13.7501 -9.3182 -9.3182 -8.8406 -8.8406 -8.8180 -8.8180 -3.0846 -3.0846 -2.9989 -2.9989 -2.5370 -2.5370 -2.4432 -2.4432 -2.3739 -2.3739 -2.2949 -2.2949 -1.1674 -1.1674 -1.1127 -1.1127 0.9065 0.9065 1.4337 1.4337 2.1975 2.1975 2.9871 2.9871 3.2977 3.2977 3.4429 3.4429 3.7076 3.7076 3.7890 3.7890 4.2314 4.2314 7.0789 7.0789 10.4701 10.4701 10.6069 10.6069 10.7334 10.7334 k = 0.1905 0.1905-0.0000 ( 12348 PWs) bands (ev): -13.7509 -13.7509 -9.3293 -9.3293 -8.8375 -8.8375 -8.8169 -8.8169 -3.0704 -3.0704 -2.9936 -2.9936 -2.5395 -2.5395 -2.4229 -2.4229 -2.3716 -2.3716 -2.2821 -2.2821 -1.1708 -1.1708 -1.1191 -1.1191 0.9446 0.9446 1.4250 1.4250 2.1167 2.1167 3.0427 3.0427 3.3133 3.3133 3.4516 3.4516 3.7013 3.7013 3.8102 3.8102 4.2254 4.2254 6.9444 6.9444 10.4124 10.4124 10.5196 10.5196 10.6435 10.6435 k = 0.1786 0.1786-0.0000 ( 12356 PWs) bands (ev): -13.7517 -13.7517 -9.3398 -9.3398 -8.8345 -8.8345 -8.8160 -8.8160 -3.0569 -3.0569 -2.9887 -2.9887 -2.5423 -2.5423 -2.4020 -2.4020 -2.3693 -2.3693 -2.2696 -2.2696 -1.1743 -1.1743 -1.1263 -1.1263 0.9830 0.9830 1.4171 1.4171 2.0376 2.0376 3.0990 3.0990 3.3304 3.3304 3.4598 3.4598 3.6965 3.6965 3.8313 3.8313 4.2206 4.2206 6.8125 6.8125 10.3555 10.3555 10.4367 10.4367 10.5554 10.5554 k = 0.1667 0.1667-0.0000 ( 12362 PWs) bands (ev): -13.7524 -13.7524 -9.3498 -9.3498 -8.8316 -8.8316 -8.8151 -8.8151 -3.0441 -3.0441 -2.9840 -2.9840 -2.5454 -2.5454 -2.3810 -2.3810 -2.3667 -2.3667 -2.2576 -2.2576 -1.1782 -1.1782 -1.1340 -1.1340 1.0215 1.0215 1.4099 1.4099 1.9610 1.9610 3.1554 3.1554 3.3487 3.3487 3.4674 3.4674 3.6931 3.6931 3.8524 3.8524 4.2168 4.2168 6.6834 6.6834 10.2996 10.2996 10.3583 10.3583 10.4696 10.4696 k = 0.1548 0.1548-0.0000 ( 12358 PWs) bands (ev): -13.7532 -13.7532 -9.3593 -9.3593 -8.8288 -8.8288 -8.8143 -8.8143 -3.0319 -3.0319 -2.9797 -2.9797 -2.5488 -2.5488 -2.3670 -2.3670 -2.3567 -2.3567 -2.2461 -2.2461 -1.1822 -1.1822 -1.1423 -1.1423 1.0598 1.0598 1.4034 1.4034 1.8873 1.8873 3.2110 3.2110 3.3681 3.3681 3.4744 3.4744 3.6912 3.6912 3.8741 3.8741 4.2142 4.2142 6.5575 6.5575 10.2446 10.2446 10.2846 10.2846 10.3865 10.3865 k = 0.1429 0.1429-0.0000 ( 12360 PWs) bands (ev): -13.7539 -13.7539 -9.3682 -9.3682 -8.8261 -8.8261 -8.8136 -8.8136 -3.0205 -3.0205 -2.9756 -2.9756 -2.5524 -2.5524 -2.3641 -2.3641 -2.3357 -2.3357 -2.2352 -2.2352 -1.1864 -1.1864 -1.1509 -1.1509 1.0976 1.0976 1.3977 1.3977 1.8169 1.8169 3.2645 3.2645 3.3885 3.3885 3.4807 3.4807 3.6906 3.6906 3.8967 3.8967 4.2125 4.2125 6.4351 6.4351 10.1908 10.1908 10.2157 10.2157 10.3065 10.3065 k = 0.1310 0.1310-0.0000 ( 12349 PWs) bands (ev): -13.7546 -13.7546 -9.3764 -9.3764 -8.8236 -8.8236 -8.8129 -8.8129 -3.0099 -3.0099 -2.9718 -2.9718 -2.5561 -2.5561 -2.3620 -2.3620 -2.3141 -2.3141 -2.2249 -2.2249 -1.1906 -1.1906 -1.1597 -1.1597 1.1344 1.1344 1.3926 1.3926 1.7504 1.7504 3.3144 3.3144 3.4101 3.4101 3.4864 3.4864 3.6912 3.6912 3.9207 3.9207 4.2116 4.2116 6.3166 6.3166 10.1383 10.1383 10.1520 10.1520 10.2301 10.2301 k = 0.1190 0.1190-0.0000 ( 12361 PWs) bands (ev): -13.7552 -13.7552 -9.3840 -9.3840 -8.8213 -8.8213 -8.8123 -8.8123 -3.0001 -3.0001 -2.9683 -2.9683 -2.5598 -2.5598 -2.3601 -2.3601 -2.2928 -2.2928 -2.2153 -2.2153 -1.1949 -1.1949 -1.1685 -1.1685 1.1700 1.1700 1.3881 1.3881 1.6881 1.6881 3.3585 3.3585 3.4337 3.4337 3.4920 3.4920 3.6929 3.6929 3.9467 3.9467 4.2115 4.2115 6.2025 6.2025 10.0869 10.0869 10.0940 10.0940 10.1579 10.1579 k = 0.1071 0.1071-0.0000 ( 12341 PWs) bands (ev): -13.7558 -13.7558 -9.3909 -9.3909 -8.8191 -8.8191 -8.8118 -8.8118 -2.9911 -2.9911 -2.9651 -2.9651 -2.5635 -2.5635 -2.3584 -2.3584 -2.2722 -2.2722 -2.2064 -2.2064 -1.1991 -1.1991 -1.1771 -1.1771 1.2038 1.2038 1.3842 1.3842 1.6304 1.6304 3.3943 3.3943 3.4588 3.4588 3.4985 3.4985 3.6955 3.6955 3.9752 3.9752 4.2119 4.2119 6.0932 6.0932 10.0364 10.0364 10.0426 10.0426 10.0902 10.0902 k = 0.0952 0.0952-0.0000 ( 12337 PWs) bands (ev): -13.7564 -13.7564 -9.3972 -9.3972 -8.8172 -8.8172 -8.8113 -8.8113 -2.9829 -2.9829 -2.9623 -2.9623 -2.5671 -2.5671 -2.3569 -2.3569 -2.2526 -2.2526 -2.1984 -2.1984 -1.2032 -1.2032 -1.1854 -1.1854 1.2356 1.2356 1.3808 1.3808 1.5777 1.5777 3.4215 3.4215 3.4801 3.4801 3.5110 3.5110 3.6990 3.6990 4.0063 4.0063 4.2128 4.2128 5.9896 5.9896 9.9889 9.9889 9.9964 9.9964 10.0276 10.0276 k = 0.0833 0.0833-0.0000 ( 12333 PWs) bands (ev): -13.7569 -13.7569 -9.4027 -9.4027 -8.8154 -8.8154 -8.8109 -8.8109 -2.9757 -2.9757 -2.9597 -2.9597 -2.5705 -2.5705 -2.3555 -2.3555 -2.2342 -2.2342 -2.1912 -2.1912 -1.2071 -1.2071 -1.1932 -1.1932 1.2648 1.2648 1.3779 1.3779 1.5303 1.5303 3.4422 3.4422 3.4902 3.4902 3.5338 3.5338 3.7030 3.7030 4.0399 4.0399 4.2140 4.2140 5.8924 5.8924 9.9462 9.9462 9.9540 9.9540 9.9709 9.9709 k = 0.0714 0.0714-0.0000 ( 12337 PWs) bands (ev): -13.7573 -13.7573 -9.4076 -9.4076 -8.8138 -8.8138 -8.8105 -8.8105 -2.9693 -2.9693 -2.9575 -2.9575 -2.5737 -2.5737 -2.3542 -2.3542 -2.2175 -2.2175 -2.1848 -2.1848 -1.2108 -1.2108 -1.2003 -1.2003 1.2911 1.2911 1.3755 1.3755 1.4885 1.4885 3.4584 3.4584 3.4943 3.4943 3.5590 3.5590 3.7074 3.7074 4.0752 4.0752 4.2152 4.2152 5.8027 5.8027 9.9088 9.9088 9.9145 9.9145 9.9216 9.9216 k = 0.0595 0.0595-0.0000 ( 12351 PWs) bands (ev): -13.7577 -13.7577 -9.4117 -9.4117 -8.8125 -8.8125 -8.8102 -8.8102 -2.9639 -2.9639 -2.9556 -2.9556 -2.5765 -2.5765 -2.3532 -2.3532 -2.2028 -2.2028 -2.1794 -2.1794 -1.2140 -1.2140 -1.2067 -1.2067 1.3140 1.3140 1.3735 1.3735 1.4526 1.4526 3.4714 3.4714 3.4966 3.4966 3.5814 3.5814 3.7118 3.7118 4.1108 4.1108 4.2165 4.2165 5.7220 5.7220 9.8740 9.8740 9.8771 9.8771 9.8847 9.8847 k = 0.0476 0.0476-0.0000 ( 12351 PWs) bands (ev): -13.7580 -13.7580 -9.4151 -9.4151 -8.8114 -8.8114 -8.8099 -8.8099 -2.9594 -2.9594 -2.9541 -2.9541 -2.5790 -2.5790 -2.3523 -2.3523 -2.1903 -2.1903 -2.1749 -2.1749 -1.2168 -1.2168 -1.2121 -1.2121 1.3333 1.3333 1.3719 1.3719 1.4230 1.4230 3.4818 3.4818 3.4979 3.4979 3.5995 3.5995 3.7160 3.7160 4.1449 4.1449 4.2178 4.2178 5.6517 5.6517 9.8376 9.8376 9.8510 9.8510 9.8562 9.8562 k = 0.0357 0.0357-0.0000 ( 12347 PWs) bands (ev): -13.7582 -13.7582 -9.4177 -9.4177 -8.8106 -8.8106 -8.8097 -8.8097 -2.9559 -2.9559 -2.9529 -2.9529 -2.5809 -2.5809 -2.3516 -2.3516 -2.1802 -2.1802 -2.1714 -2.1714 -1.2191 -1.2191 -1.2164 -1.2164 1.3486 1.3486 1.3707 1.3707 1.3997 1.3997 3.4897 3.4897 3.4988 3.4988 3.6133 3.6133 3.7196 3.7196 4.1752 4.1752 4.2188 4.2188 5.5938 5.5938 9.8085 9.8085 9.8306 9.8306 9.8337 9.8337 k = 0.0238 0.0238-0.0000 ( 12341 PWs) bands (ev): -13.7584 -13.7584 -9.4196 -9.4196 -8.8099 -8.8099 -8.8096 -8.8096 -2.9533 -2.9533 -2.9520 -2.9520 -2.5824 -2.5824 -2.3511 -2.3511 -2.1729 -2.1729 -2.1689 -2.1689 -1.2208 -1.2208 -1.2195 -1.2195 1.3596 1.3596 1.3698 1.3698 1.3831 1.3831 3.4952 3.4952 3.4993 3.4993 3.6229 3.6229 3.7225 3.7225 4.1993 4.1993 4.2196 4.2196 5.5504 5.5504 9.7873 9.7873 9.8160 9.8160 9.8174 9.8174 k = 0.0119 0.0119-0.0000 ( 12309 PWs) bands (ev): -13.7585 -13.7585 -9.4208 -9.4208 -8.8096 -8.8096 -8.8095 -8.8095 -2.9518 -2.9518 -2.9515 -2.9515 -2.5833 -2.5833 -2.3508 -2.3508 -2.1684 -2.1684 -2.1674 -2.1674 -1.2218 -1.2218 -1.2215 -1.2215 1.3659 1.3659 1.3688 1.3688 1.3739 1.3739 3.4986 3.4986 3.4996 3.4996 3.6285 3.6285 3.7243 3.7243 4.2149 4.2149 4.2201 4.2201 5.5234 5.5234 9.7745 9.7745 9.8072 9.8072 9.8076 9.8076 k = 0.0000 0.0000 0.0000 ( 12293 PWs) bands (ev): -13.7585 -13.7585 -9.4211 -9.4211 -8.8094 -8.8094 -8.8094 -8.8094 -2.9513 -2.9513 -2.9513 -2.9513 -2.5836 -2.5836 -2.3506 -2.3506 -2.1669 -2.1669 -2.1669 -2.1669 -1.2221 -1.2221 -1.2221 -1.2221 1.3675 1.3675 1.3675 1.3675 1.3723 1.3723 3.4997 3.4997 3.4997 3.4997 3.6303 3.6303 3.7250 3.7250 4.2203 4.2203 4.2203 4.2203 5.5142 5.5142 9.7702 9.7702 9.8043 9.8043 9.8043 9.8043 k = 0.0000 0.0000 0.0000 ( 12293 PWs) bands (ev): -13.7585 -13.7585 -9.4211 -9.4211 -8.8094 -8.8094 -8.8094 -8.8094 -2.9513 -2.9513 -2.9513 -2.9513 -2.5836 -2.5836 -2.3506 -2.3506 -2.1669 -2.1669 -2.1669 -2.1669 -1.2221 -1.2221 -1.2221 -1.2221 1.3675 1.3675 1.3675 1.3675 1.3723 1.3723 3.4997 3.4997 3.4997 3.4997 3.6303 3.6303 3.7250 3.7250 4.2203 4.2203 4.2203 4.2203 5.5142 5.5142 9.7702 9.7702 9.8043 9.8043 9.8043 9.8043 k = 0.0096 0.0096 0.0096 ( 12311 PWs) bands (ev): -13.7585 -13.7585 -9.4208 -9.4208 -8.8095 -8.8095 -8.8095 -8.8095 -2.9517 -2.9517 -2.9516 -2.9516 -2.5833 -2.5833 -2.3508 -2.3508 -2.1679 -2.1679 -2.1678 -2.1678 -1.2218 -1.2218 -1.2215 -1.2215 1.3651 1.3651 1.3697 1.3697 1.3737 1.3737 3.4985 3.4985 3.4997 3.4997 3.6285 3.6285 3.7243 3.7243 4.2148 4.2148 4.2203 4.2203 5.5232 5.5232 9.7744 9.7744 9.8073 9.8073 9.8074 9.8074 k = 0.0192 0.0192 0.0192 ( 12341 PWs) bands (ev): -13.7584 -13.7584 -9.4196 -9.4196 -8.8098 -8.8098 -8.8097 -8.8097 -2.9529 -2.9529 -2.9524 -2.9524 -2.5824 -2.5824 -2.3511 -2.3511 -2.1710 -2.1710 -2.1706 -2.1706 -1.2208 -1.2208 -1.2196 -1.2196 1.3558 1.3558 1.3763 1.3763 1.3803 1.3803 3.4951 3.4951 3.4996 3.4996 3.6230 3.6230 3.7226 3.7226 4.1992 4.1992 4.2203 4.2203 5.5496 5.5496 9.7869 9.7869 9.8163 9.8163 9.8166 9.8166 k = 0.0288 0.0288 0.0288 ( 12341 PWs) bands (ev): -13.7582 -13.7582 -9.4178 -9.4178 -8.8102 -8.8102 -8.8101 -8.8101 -2.9549 -2.9549 -2.9537 -2.9537 -2.5810 -2.5810 -2.3515 -2.3515 -2.1760 -2.1760 -2.1752 -2.1752 -1.2192 -1.2192 -1.2165 -1.2165 1.3398 1.3398 1.3872 1.3872 1.3919 1.3919 3.4894 3.4894 3.4992 3.4992 3.6136 3.6136 3.7198 3.7198 4.1750 4.1750 4.2203 4.2203 5.5920 5.5920 9.8077 9.8077 9.8311 9.8311 9.8319 9.8319 k = 0.0385 0.0385 0.0385 ( 12350 PWs) bands (ev): -13.7580 -13.7580 -9.4152 -9.4152 -8.8107 -8.8107 -8.8106 -8.8106 -2.9576 -2.9576 -2.9556 -2.9556 -2.5791 -2.5791 -2.3522 -2.3522 -2.1830 -2.1830 -2.1816 -2.1816 -1.2170 -1.2170 -1.2122 -1.2122 1.3175 1.3175 1.4023 1.4023 1.4080 1.4080 3.4815 3.4815 3.4982 3.4982 3.6000 3.6000 3.7163 3.7163 4.1448 4.1448 4.2203 4.2203 5.6483 5.6483 9.8362 9.8362 9.8516 9.8516 9.8529 9.8529 k = 0.0481 0.0481 0.0481 ( 12338 PWs) bands (ev): -13.7577 -13.7577 -9.4119 -9.4119 -8.8114 -8.8114 -8.8112 -8.8112 -2.9610 -2.9610 -2.9581 -2.9581 -2.5767 -2.5767 -2.3531 -2.3531 -2.1918 -2.1918 -2.1897 -2.1897 -1.2143 -1.2143 -1.2068 -1.2068 1.2893 1.2893 1.4218 1.4218 1.4288 1.4288 3.4716 3.4716 3.4959 3.4959 3.5823 3.5823 3.7125 3.7125 4.1113 4.1113 4.2205 4.2205 5.7165 5.7165 9.8722 9.8722 9.8774 9.8774 9.8796 9.8796 k = 0.0577 0.0577 0.0577 ( 12344 PWs) bands (ev): -13.7573 -13.7573 -9.4078 -9.4078 -8.8122 -8.8122 -8.8120 -8.8120 -2.9652 -2.9652 -2.9610 -2.9610 -2.5740 -2.5740 -2.3542 -2.3542 -2.2022 -2.2022 -2.1992 -2.1992 -1.2113 -1.2113 -1.2005 -1.2005 1.2555 1.2555 1.4454 1.4454 1.4540 1.4540 3.4597 3.4597 3.4907 3.4907 3.5610 3.5610 3.7085 3.7085 4.0770 4.0770 4.2207 4.2207 5.7945 5.7945 9.9083 9.9083 9.9114 9.9114 9.9151 9.9151 k = 0.0673 0.0673 0.0673 ( 12338 PWs) bands (ev): -13.7569 -13.7569 -9.4030 -9.4030 -8.8132 -8.8132 -8.8129 -8.8129 -2.9700 -2.9700 -2.9646 -2.9646 -2.5709 -2.5709 -2.3554 -2.3554 -2.2142 -2.2142 -2.2102 -2.2102 -1.2079 -1.2079 -1.1934 -1.1934 1.2165 1.2165 1.4732 1.4732 1.4835 1.4835 3.4462 3.4462 3.4793 3.4793 3.5388 3.5388 3.7049 3.7049 4.0442 4.0442 4.2211 4.2211 5.8808 5.8808 9.9437 9.9437 9.9480 9.9480 9.9642 9.9642 k = 0.0769 0.0769 0.0769 ( 12344 PWs) bands (ev): -13.7564 -13.7564 -9.3975 -9.3975 -8.8144 -8.8144 -8.8139 -8.8139 -2.9754 -2.9754 -2.9687 -2.9687 -2.5677 -2.5677 -2.3567 -2.3567 -2.2275 -2.2275 -2.2225 -2.2225 -1.2044 -1.2044 -1.1855 -1.1855 1.1727 1.1727 1.5049 1.5049 1.5174 1.5174 3.4310 3.4310 3.4567 3.4567 3.5202 3.5202 3.7020 3.7020 4.0146 4.0146 4.2217 4.2217 5.9738 5.9738 9.9834 9.9834 9.9891 9.9891 10.0188 10.0188 k = 0.0865 0.0865 0.0865 ( 12341 PWs) bands (ev): -13.7559 -13.7559 -9.3912 -9.3912 -8.8156 -8.8156 -8.8150 -8.8150 -2.9815 -2.9815 -2.9734 -2.9734 -2.5643 -2.5643 -2.3582 -2.3582 -2.2420 -2.2420 -2.2360 -2.2360 -1.2008 -1.2008 -1.1771 -1.1771 1.1245 1.1245 1.5406 1.5406 1.5553 1.5553 3.4146 3.4146 3.4215 3.4215 3.5064 3.5064 3.7005 3.7005 3.9893 3.9893 4.2226 4.2226 6.0724 6.0724 10.0269 10.0269 10.0340 10.0340 10.0780 10.0780 k = 0.0962 0.0962 0.0962 ( 12353 PWs) bands (ev): -13.7553 -13.7553 -9.3842 -9.3842 -8.8170 -8.8170 -8.8163 -8.8163 -2.9881 -2.9881 -2.9786 -2.9786 -2.5609 -2.5609 -2.3598 -2.3598 -2.2575 -2.2575 -2.2504 -2.2504 -1.1972 -1.1972 -1.1682 -1.1682 1.0723 1.0723 1.5800 1.5800 1.5973 1.5973 3.3774 3.3774 3.3970 3.3970 3.4940 3.4940 3.7007 3.7007 3.9688 3.9688 4.2237 4.2237 6.1758 6.1758 10.0735 10.0735 10.0824 10.0824 10.1410 10.1410 k = 0.1058 0.1058 0.1058 ( 12362 PWs) bands (ev): -13.7546 -13.7546 -9.3765 -9.3765 -8.8185 -8.8185 -8.8177 -8.8177 -2.9952 -2.9952 -2.9845 -2.9845 -2.5575 -2.5575 -2.3615 -2.3615 -2.2739 -2.2739 -2.2656 -2.2656 -1.1938 -1.1938 -1.1592 -1.1592 1.0165 1.0165 1.6231 1.6231 1.6431 1.6431 3.3274 3.3274 3.3785 3.3785 3.4806 3.4806 3.7031 3.7031 3.9529 3.9529 4.2252 4.2252 6.2830 6.2830 10.1230 10.1230 10.1337 10.1337 10.2066 10.2066 k = 0.1154 0.1154 0.1154 ( 12371 PWs) bands (ev): -13.7539 -13.7539 -9.3682 -9.3682 -8.8201 -8.8201 -8.8191 -8.8191 -3.0028 -3.0028 -2.9909 -2.9909 -2.5544 -2.5544 -2.3632 -2.3632 -2.2909 -2.2909 -2.2815 -2.2815 -1.1906 -1.1906 -1.1501 -1.1501 0.9577 0.9577 1.6697 1.6697 1.6927 1.6927 3.2738 3.2738 3.3593 3.3593 3.4653 3.4653 3.7079 3.7079 3.9413 3.9413 4.2271 4.2271 6.3936 6.3936 10.1748 10.1748 10.1875 10.1875 10.2740 10.2740 k = 0.1250 0.1250 0.1250 ( 12362 PWs) bands (ev): -13.7532 -13.7532 -9.3591 -9.3591 -8.8218 -8.8218 -8.8207 -8.8207 -3.0108 -3.0108 -2.9979 -2.9979 -2.5515 -2.5515 -2.3649 -2.3649 -2.3084 -2.3084 -2.2980 -2.2980 -1.1877 -1.1877 -1.1411 -1.1411 0.8961 0.8961 1.7196 1.7196 1.7459 1.7459 3.2179 3.2179 3.3398 3.3398 3.4480 3.4480 3.7150 3.7150 3.9335 3.9335 4.2294 4.2294 6.5069 6.5069 10.2286 10.2286 10.2434 10.2434 10.3420 10.3420 k = 0.1346 0.1346 0.1346 ( 12362 PWs) bands (ev): -13.7525 -13.7525 -9.3493 -9.3493 -8.8237 -8.8237 -8.8223 -8.8223 -3.0194 -3.0194 -3.0055 -3.0055 -2.5490 -2.5490 -2.3666 -2.3666 -2.3263 -2.3263 -2.3148 -2.3148 -1.1851 -1.1851 -1.1323 -1.1323 0.8322 0.8322 1.7728 1.7728 1.8025 1.8025 3.1609 3.1609 3.3201 3.3201 3.4289 3.4289 3.7243 3.7243 3.9290 3.9290 4.2322 4.2322 6.6226 6.6226 10.2839 10.2839 10.3009 10.3009 10.4096 10.4096 k = 0.1442 0.1442 0.1442 ( 12359 PWs) bands (ev): -13.7517 -13.7517 -9.3389 -9.3389 -8.8256 -8.8256 -8.8241 -8.8241 -3.0283 -3.0283 -3.0137 -3.0137 -2.5470 -2.5470 -2.3683 -2.3683 -2.3443 -2.3443 -2.3318 -2.3318 -1.1831 -1.1831 -1.1241 -1.1241 0.7664 0.7664 1.8290 1.8290 1.8624 1.8624 3.1040 3.1040 3.3006 3.3006 3.4083 3.4083 3.7355 3.7355 3.9273 3.9273 4.2355 4.2355 6.7402 6.7402 10.3405 10.3405 10.3596 10.3596 10.4759 10.4759 k = 0.1538 0.1538 0.1538 ( 12359 PWs) bands (ev): -13.7509 -13.7509 -9.3279 -9.3279 -8.8275 -8.8275 -8.8258 -8.8258 -3.0377 -3.0377 -3.0224 -3.0224 -2.5456 -2.5456 -2.3699 -2.3699 -2.3625 -2.3625 -2.3488 -2.3488 -1.1816 -1.1816 -1.1165 -1.1165 0.6989 0.6989 1.8880 1.8880 1.9254 1.9254 3.0479 3.0479 3.2813 3.2813 3.3867 3.3867 3.7485 3.7485 3.9280 3.9280 4.2394 4.2394 6.8594 6.8594 10.3981 10.3981 10.4194 10.4194 10.5398 10.5398 k = 0.1635 0.1635 0.1635 ( 12371 PWs) bands (ev): -13.7500 -13.7500 -9.3162 -9.3162 -8.8296 -8.8296 -8.8277 -8.8277 -3.0475 -3.0475 -3.0318 -3.0318 -2.5449 -2.5449 -2.3805 -2.3805 -2.3725 -2.3725 -2.3647 -2.3647 -1.1806 -1.1806 -1.1096 -1.1096 0.6301 0.6301 1.9497 1.9497 1.9914 1.9914 2.9935 2.9935 3.2627 3.2627 3.3644 3.3644 3.7631 3.7631 3.9309 3.9309 4.2438 4.2438 6.9800 6.9800 10.4563 10.4563 10.4798 10.4798 10.6007 10.6007 k = 0.1731 0.1731 0.1731 ( 12353 PWs) bands (ev): -13.7492 -13.7492 -9.3039 -9.3039 -8.8317 -8.8317 -8.8296 -8.8296 -3.0577 -3.0577 -3.0417 -3.0417 -2.5450 -2.5450 -2.3984 -2.3984 -2.3848 -2.3848 -2.3705 -2.3705 -1.1802 -1.1802 -1.1038 -1.1038 0.5603 0.5603 2.0137 2.0137 2.0601 2.0601 2.9413 2.9413 3.2450 3.2450 3.3417 3.3417 3.7790 3.7790 3.9356 3.9356 4.2488 4.2488 7.1015 7.1015 10.5150 10.5150 10.5406 10.5406 10.6578 10.6578 k = 0.1827 0.1827 0.1827 ( 12365 PWs) bands (ev): -13.7483 -13.7483 -9.2910 -9.2910 -8.8338 -8.8338 -8.8316 -8.8316 -3.0682 -3.0682 -3.0521 -3.0521 -2.5460 -2.5460 -2.4161 -2.4161 -2.4013 -2.4013 -2.3715 -2.3715 -1.1805 -1.1805 -1.0990 -1.0990 0.4898 0.4898 2.0799 2.0799 2.1314 2.1314 2.8920 2.8920 3.2284 3.2284 3.3190 3.3190 3.7960 3.7960 3.9421 3.9421 4.2545 4.2545 7.2239 7.2239 10.5738 10.5738 10.6016 10.6016 10.7104 10.7104 k = 0.1923 0.1923 0.1923 ( 12359 PWs) bands (ev): -13.7474 -13.7474 -9.2776 -9.2776 -8.8360 -8.8360 -8.8335 -8.8335 -3.0791 -3.0791 -3.0630 -3.0630 -2.5480 -2.5480 -2.4334 -2.4334 -2.4179 -2.4179 -2.3719 -2.3719 -1.1813 -1.1813 -1.0954 -1.0954 0.4187 0.4187 2.1479 2.1479 2.2051 2.2051 2.8460 2.8460 3.2132 3.2132 3.2964 3.2964 3.8140 3.8140 3.9502 3.9502 4.2608 4.2608 7.3468 7.3468 10.6326 10.6326 10.6624 10.6624 10.7582 10.7582 k = 0.2019 0.2019 0.2019 ( 12389 PWs) bands (ev): -13.7466 -13.7466 -9.2636 -9.2636 -8.8382 -8.8382 -8.8355 -8.8355 -3.0904 -3.0904 -3.0744 -3.0744 -2.5509 -2.5509 -2.4503 -2.4503 -2.4342 -2.4342 -2.3718 -2.3718 -1.1829 -1.1829 -1.0931 -1.0931 0.3473 0.3473 2.2173 2.2173 2.2809 2.2809 2.8037 2.8037 3.1997 3.1997 3.2744 3.2744 3.8329 3.8329 3.9597 3.9597 4.2678 4.2678 7.4700 7.4700 10.6910 10.6910 10.7227 10.7227 10.8007 10.8007 k = 0.2115 0.2115 0.2115 ( 12383 PWs) bands (ev): -13.7457 -13.7457 -9.2492 -9.2492 -8.8404 -8.8404 -8.8376 -8.8376 -3.1019 -3.1019 -3.0863 -3.0863 -2.5549 -2.5549 -2.4667 -2.4667 -2.4501 -2.4501 -2.3713 -2.3713 -1.1850 -1.1850 -1.0923 -1.0923 0.2759 0.2759 2.2878 2.2878 2.3586 2.3586 2.7655 2.7655 3.1883 3.1883 3.2530 3.2530 3.8525 3.8525 3.9707 3.9707 4.2754 4.2754 7.5934 7.5934 10.7486 10.7486 10.7821 10.7821 10.8378 10.8378 k = 0.2212 0.2212 0.2212 ( 12374 PWs) bands (ev): -13.7448 -13.7448 -9.2343 -9.2343 -8.8427 -8.8427 -8.8396 -8.8396 -3.1137 -3.1137 -3.0986 -3.0986 -2.5600 -2.5600 -2.4825 -2.4825 -2.4655 -2.4655 -2.3704 -2.3704 -1.1878 -1.1878 -1.0928 -1.0928 0.2045 0.2045 2.3588 2.3588 2.4378 2.4378 2.7317 2.7317 3.1795 3.1795 3.2325 3.2325 3.8726 3.8726 3.9830 3.9830 4.2838 4.2838 7.7166 7.7166 10.8050 10.8050 10.8398 10.8398 10.8695 10.8695 k = 0.2308 0.2308 0.2308 ( 12362 PWs) bands (ev): -13.7440 -13.7440 -9.2190 -9.2190 -8.8449 -8.8449 -8.8417 -8.8417 -3.1258 -3.1258 -3.1112 -3.1112 -2.5660 -2.5660 -2.4979 -2.4979 -2.4803 -2.4803 -2.3691 -2.3691 -1.1912 -1.1912 -1.0949 -1.0949 0.1334 0.1334 2.4295 2.4295 2.5178 2.5178 2.7029 2.7029 3.1739 3.1739 3.2132 3.2132 3.8932 3.8932 3.9966 3.9966 4.2929 4.2929 7.8396 7.8396 10.8593 10.8593 10.8905 10.8905 10.9004 10.9004 k = 0.2404 0.2404 0.2404 ( 12353 PWs) bands (ev): -13.7431 -13.7431 -9.2033 -9.2033 -8.8472 -8.8472 -8.8437 -8.8437 -3.1380 -3.1380 -3.1241 -3.1241 -2.5731 -2.5731 -2.5126 -2.5126 -2.4946 -2.4946 -2.3675 -2.3675 -1.1951 -1.1951 -1.0983 -1.0983 0.0628 0.0628 2.4991 2.4991 2.5962 2.5962 2.6811 2.6811 3.1722 3.1722 3.1954 3.1954 3.9142 3.9142 4.0115 4.0115 4.3027 4.3027 7.9621 7.9621 10.9109 10.9109 10.9140 10.9140 10.9499 10.9499 k = 0.2500 0.2500 0.2500 ( 12341 PWs) bands (ev): -13.7423 -13.7423 -9.1873 -9.1873 -8.8494 -8.8494 -8.8457 -8.8457 -3.1505 -3.1505 -3.1373 -3.1373 -2.5810 -2.5810 -2.5267 -2.5267 -2.5082 -2.5082 -2.3656 -2.3656 -1.1996 -1.1996 -1.1032 -1.1032 -0.0071 -0.0071 2.5662 2.5662 2.6430 2.6430 2.6958 2.6958 3.1755 3.1755 3.1798 3.1798 3.9355 3.9355 4.0276 4.0276 4.3133 4.3133 8.0837 8.0837 10.9297 10.9297 10.9584 10.9584 10.9977 10.9977 k = 0.2596 0.2596 0.2596 ( 12344 PWs) bands (ev): -13.7415 -13.7415 -9.1711 -9.1711 -8.8516 -8.8516 -8.8477 -8.8477 -3.1630 -3.1630 -3.1506 -3.1506 -2.5898 -2.5898 -2.5402 -2.5402 -2.5213 -2.5213 -2.3634 -2.3634 -1.2046 -1.2046 -1.1095 -1.1095 -0.0763 -0.0763 2.6295 2.6295 2.6347 2.6347 2.7690 2.7690 3.1672 3.1672 3.1852 3.1852 3.9570 3.9570 4.0449 4.0449 4.3245 4.3245 8.2044 8.2044 10.9406 10.9406 11.0003 11.0003 11.0394 11.0394 k = 0.2692 0.2692 0.2692 ( 12353 PWs) bands (ev): -13.7407 -13.7407 -9.1546 -9.1546 -8.8538 -8.8538 -8.8497 -8.8497 -3.1757 -3.1757 -3.1641 -3.1641 -2.5994 -2.5994 -2.5531 -2.5531 -2.5337 -2.5337 -2.3611 -2.3611 -1.2100 -1.2100 -1.1171 -1.1171 -0.1446 -0.1446 2.6246 2.6246 2.6869 2.6869 2.8455 2.8455 3.1596 3.1596 3.2030 3.2030 3.9786 3.9786 4.0632 4.0632 4.3364 4.3364 8.3237 8.3237 10.9478 10.9478 11.0346 11.0346 11.0723 11.0723 k = 0.2788 0.2788 0.2788 ( 12343 PWs) bands (ev): -13.7399 -13.7399 -9.1380 -9.1380 -8.8559 -8.8559 -8.8516 -8.8516 -3.1883 -3.1883 -3.1776 -3.1776 -2.6095 -2.6095 -2.5653 -2.5653 -2.5457 -2.5457 -2.3585 -2.3585 -1.2158 -1.2158 -1.1257 -1.1257 -0.2117 -0.2117 2.6179 2.6179 2.7367 2.7367 2.9152 2.9152 3.1615 3.1615 3.2304 3.2304 4.0005 4.0005 4.0824 4.0824 4.3489 4.3489 8.4413 8.4413 10.9520 10.9520 11.0588 11.0588 11.0932 11.0932 k = 0.2885 0.2885 0.2885 ( 12331 PWs) bands (ev): -13.7392 -13.7392 -9.1213 -9.1213 -8.8580 -8.8580 -8.8535 -8.8535 -3.2010 -3.2010 -3.1911 -3.1911 -2.6201 -2.6201 -2.5769 -2.5769 -2.5571 -2.5571 -2.3559 -2.3559 -1.2220 -1.2220 -1.1355 -1.1355 -0.2775 -0.2775 2.6151 2.6151 2.7775 2.7775 2.9687 2.9687 3.1812 3.1812 3.2684 3.2684 4.0226 4.0226 4.1024 4.1024 4.3621 4.3621 8.5567 8.5567 10.9542 10.9542 11.0702 11.0702 11.0989 11.0989 k = 0.2981 0.2981 0.2981 ( 12340 PWs) bands (ev): -13.7384 -13.7384 -9.1046 -9.1046 -8.8600 -8.8600 -8.8554 -8.8554 -3.2135 -3.2135 -3.2045 -3.2045 -2.6310 -2.6310 -2.5880 -2.5880 -2.5682 -2.5682 -2.3531 -2.3531 -1.2284 -1.2284 -1.1461 -1.1461 -0.3419 -0.3419 2.6162 2.6162 2.8093 2.8093 2.9983 2.9983 3.2260 3.2260 3.3170 3.3170 4.0449 4.0449 4.1231 4.1231 4.3759 4.3759 8.6695 8.6695 10.9555 10.9555 11.0660 11.0660 11.0860 11.0860 k = 0.3077 0.3077 0.3077 ( 12322 PWs) bands (ev): -13.7378 -13.7378 -9.0879 -9.0879 -8.8620 -8.8620 -8.8572 -8.8572 -3.2260 -3.2260 -3.2178 -3.2178 -2.6421 -2.6421 -2.5984 -2.5984 -2.5788 -2.5788 -2.3503 -2.3503 -1.2351 -1.2351 -1.1574 -1.1574 -0.4047 -0.4047 2.6207 2.6207 2.8328 2.8328 3.0082 3.0082 3.2914 3.2914 3.3749 3.3749 4.0675 4.0675 4.1443 4.1443 4.3903 4.3903 8.7791 8.7791 10.9567 10.9567 11.0441 11.0441 11.0531 11.0531 k = 0.3173 0.3173 0.3173 ( 12322 PWs) bands (ev): -13.7371 -13.7371 -9.0714 -9.0714 -8.8639 -8.8639 -8.8589 -8.8589 -3.2382 -3.2382 -3.2309 -3.2309 -2.6533 -2.6533 -2.6082 -2.6082 -2.5891 -2.5891 -2.3475 -2.3475 -1.2419 -1.2419 -1.1693 -1.1693 -0.4657 -0.4657 2.6286 2.6286 2.8498 2.8498 3.0079 3.0079 3.3673 3.3673 3.4401 3.4401 4.0906 4.0906 4.1658 4.1658 4.4051 4.4051 8.8848 8.8848 10.9573 10.9573 11.0022 11.0022 11.0041 11.0041 k = 0.3269 0.3269 0.3269 ( 12310 PWs) bands (ev): -13.7365 -13.7365 -9.0550 -9.0550 -8.8657 -8.8657 -8.8606 -8.8606 -3.2502 -3.2502 -3.2437 -3.2437 -2.6646 -2.6646 -2.6175 -2.6175 -2.5991 -2.5991 -2.3447 -2.3447 -1.2488 -1.2488 -1.1815 -1.1815 -0.5248 -0.5248 2.6394 2.6394 2.8619 2.8619 3.0031 3.0031 3.4475 3.4475 3.5106 3.5106 4.1142 4.1142 4.1876 4.1876 4.4204 4.4204 8.9858 8.9858 10.9230 10.9230 10.9470 10.9470 10.9716 10.9716 k = 0.3365 0.3365 0.3365 ( 12310 PWs) bands (ev): -13.7359 -13.7359 -9.0390 -9.0390 -8.8675 -8.8675 -8.8622 -8.8622 -3.2619 -3.2619 -3.2562 -3.2562 -2.6757 -2.6757 -2.6262 -2.6262 -2.6086 -2.6086 -2.3419 -2.3419 -1.2558 -1.2558 -1.1940 -1.1940 -0.5818 -0.5818 2.6528 2.6528 2.8704 2.8704 2.9964 2.9964 3.5288 3.5288 3.5846 3.5846 4.1386 4.1386 4.2095 4.2095 4.4361 4.4361 9.0813 9.0813 10.8411 10.8411 10.8755 10.8755 10.9787 10.9787 k = 0.3462 0.3462 0.3462 ( 12316 PWs) bands (ev): -13.7353 -13.7353 -9.0233 -9.0233 -8.8691 -8.8691 -8.8637 -8.8637 -3.2733 -3.2733 -3.2682 -3.2682 -2.6868 -2.6868 -2.6344 -2.6344 -2.6179 -2.6179 -2.3392 -2.3392 -1.2627 -1.2627 -1.2066 -1.2066 -0.6364 -0.6364 2.6684 2.6684 2.8765 2.8765 2.9890 2.9890 3.6092 3.6092 3.6605 3.6605 4.1638 4.1638 4.2315 4.2315 4.4522 4.4522 9.1702 9.1702 10.7473 10.7473 10.7928 10.7928 10.9931 10.9931 k = 0.3558 0.3558 0.3558 ( 12328 PWs) bands (ev): -13.7348 -13.7348 -9.0080 -9.0080 -8.8707 -8.8707 -8.8652 -8.8652 -3.2842 -3.2842 -3.2798 -3.2798 -2.6976 -2.6976 -2.6420 -2.6420 -2.6267 -2.6267 -2.3365 -2.3365 -1.2696 -1.2696 -1.2191 -1.2191 -0.6887 -0.6887 2.6857 2.6857 2.8810 2.8810 2.9815 2.9815 3.6874 3.6874 3.7371 3.7371 4.1900 4.1900 4.2536 4.2536 4.4686 4.4686 9.2517 9.2517 10.6470 10.6470 10.7024 10.7024 11.0140 11.0140 k = 0.3654 0.3654 0.3654 ( 12316 PWs) bands (ev): -13.7343 -13.7343 -8.9932 -8.9932 -8.8722 -8.8722 -8.8666 -8.8666 -3.2947 -3.2947 -3.2910 -3.2910 -2.7081 -2.7081 -2.6492 -2.6492 -2.6351 -2.6351 -2.3340 -2.3340 -1.2762 -1.2762 -1.2314 -1.2314 -0.7383 -0.7383 2.7045 2.7045 2.8842 2.8842 2.9743 2.9743 3.7619 3.7619 3.8134 3.8134 4.2173 4.2173 4.2761 4.2761 4.4852 4.4852 9.3248 9.3248 10.5432 10.5432 10.6071 10.6071 11.0419 11.0419 k = 0.3750 0.3750 0.3750 ( 12316 PWs) bands (ev): -13.7339 -13.7339 -8.9790 -8.9790 -8.8736 -8.8736 -8.8678 -8.8678 -3.3047 -3.3047 -3.3015 -3.3015 -2.7183 -2.7183 -2.6558 -2.6558 -2.6431 -2.6431 -2.3315 -2.3315 -1.2827 -1.2827 -1.2434 -1.2434 -0.7852 -0.7852 2.7242 2.7242 2.8867 2.8867 2.9675 2.9675 3.8317 3.8317 3.8883 3.8883 4.2453 4.2453 4.2996 4.2996 4.5021 4.5021 9.3890 9.3890 10.4386 10.4386 10.5096 10.5096 11.0771 11.0771 k = 0.3846 0.3846 0.3846 ( 12328 PWs) bands (ev): -13.7335 -13.7335 -8.9655 -8.9655 -8.8749 -8.8749 -8.8690 -8.8690 -3.3141 -3.3141 -3.3115 -3.3115 -2.7281 -2.7281 -2.6618 -2.6618 -2.6507 -2.6507 -2.3292 -2.3292 -1.2890 -1.2890 -1.2549 -1.2549 -0.8292 -0.8292 2.7444 2.7444 2.8886 2.8886 2.9611 2.9611 3.8955 3.8955 3.9610 3.9610 4.2729 4.2729 4.3257 4.3257 4.5192 4.5192 9.4436 9.4436 10.3353 10.3353 10.4120 10.4120 11.1189 11.1189 k = 0.3942 0.3942 0.3942 ( 12337 PWs) bands (ev): -13.7331 -13.7331 -8.9528 -8.9528 -8.8761 -8.8761 -8.8702 -8.8702 -3.3230 -3.3230 -3.3208 -3.3208 -2.7373 -2.7373 -2.6674 -2.6674 -2.6577 -2.6577 -2.3270 -2.3270 -1.2949 -1.2949 -1.2659 -1.2659 -0.8702 -0.8702 2.7648 2.7648 2.8900 2.8900 2.9553 2.9553 3.9522 3.9522 4.0306 4.0306 4.2985 4.2985 4.3562 4.3562 4.5365 4.5365 9.4887 9.4887 10.2349 10.2349 10.3162 10.3162 11.1653 11.1653 k = 0.4038 0.4038 0.4038 ( 12343 PWs) bands (ev): -13.7327 -13.7327 -8.9409 -8.9409 -8.8771 -8.8771 -8.8712 -8.8712 -3.3312 -3.3312 -3.3294 -3.3294 -2.7461 -2.7461 -2.6725 -2.6725 -2.6643 -2.6643 -2.3249 -2.3249 -1.3004 -1.3004 -1.2762 -1.2762 -0.9081 -0.9081 2.7849 2.7849 2.8912 2.8912 2.9500 2.9500 4.0014 4.0014 4.0962 4.0962 4.3206 4.3206 4.3921 4.3921 4.5540 4.5540 9.5244 9.5244 10.1391 10.1391 10.2235 10.2235 11.2114 11.2114 k = 0.4135 0.4135 0.4135 ( 12340 PWs) bands (ev): -13.7324 -13.7324 -8.9299 -8.9299 -8.8781 -8.8781 -8.8721 -8.8721 -3.3388 -3.3388 -3.3373 -3.3373 -2.7543 -2.7543 -2.6771 -2.6771 -2.6702 -2.6702 -2.3230 -2.3230 -1.3056 -1.3056 -1.2857 -1.2857 -0.9426 -0.9426 2.8043 2.8043 2.8922 2.8922 2.9454 2.9454 4.0431 4.0431 4.1571 4.1571 4.3394 4.3394 4.4324 4.4324 4.5718 4.5718 9.5510 9.5510 10.0495 10.0495 10.1355 10.1355 11.2474 11.2475 k = 0.4231 0.4231 0.4231 ( 12340 PWs) bands (ev): -13.7321 -13.7321 -8.9199 -8.9199 -8.8789 -8.8789 -8.8730 -8.8730 -3.3456 -3.3456 -3.3445 -3.3445 -2.7618 -2.7618 -2.6812 -2.6812 -2.6757 -2.6757 -2.3213 -2.3213 -1.3103 -1.3103 -1.2945 -1.2945 -0.9738 -0.9738 2.8227 2.8227 2.8930 2.8930 2.9414 2.9414 4.0777 4.0777 4.2124 4.2124 4.3555 4.3555 4.4751 4.4751 4.5897 4.5897 9.5691 9.5691 9.9677 9.9677 10.0533 10.0533 11.2614 11.2614 k = 0.4327 0.4327 0.4327 ( 12352 PWs) bands (ev): -13.7319 -13.7319 -8.9109 -8.9109 -8.8795 -8.8795 -8.8737 -8.8737 -3.3517 -3.3517 -3.3509 -3.3509 -2.7686 -2.7686 -2.6848 -2.6848 -2.6805 -2.6805 -2.3198 -2.3198 -1.3146 -1.3146 -1.3023 -1.3023 -1.0015 -1.0015 2.8396 2.8396 2.8937 2.8937 2.9380 2.9380 4.1060 4.1060 4.2615 4.2615 4.3695 4.3695 4.5179 4.5179 4.6077 4.6077 9.5790 9.5790 9.8954 9.8954 9.9780 9.9780 11.2515 11.2515 k = 0.4423 0.4423 0.4423 ( 12358 PWs) bands (ev): -13.7317 -13.7317 -8.9032 -8.9032 -8.8800 -8.8800 -8.8744 -8.8744 -3.3571 -3.3571 -3.3565 -3.3565 -2.7746 -2.7746 -2.6880 -2.6880 -2.6847 -2.6847 -2.3184 -2.3184 -1.3184 -1.3184 -1.3093 -1.3093 -1.0257 -1.0257 2.8547 2.8547 2.8943 2.8943 2.9353 2.9353 4.1291 4.1291 4.3037 4.3037 4.3815 4.3815 4.5589 4.5589 4.6255 4.6255 9.5807 9.5807 9.8348 9.8348 9.9105 9.9105 11.2281 11.2281 k = 0.4519 0.4519 0.4519 ( 12373 PWs) bands (ev): -13.7315 -13.7315 -8.8968 -8.8968 -8.8801 -8.8801 -8.8749 -8.8749 -3.3617 -3.3617 -3.3613 -3.3613 -2.7797 -2.7797 -2.6906 -2.6906 -2.6884 -2.6884 -2.3173 -2.3173 -1.3216 -1.3216 -1.3152 -1.3152 -1.0463 -1.0463 2.8677 2.8677 2.8948 2.8948 2.9333 2.9333 4.1475 4.1475 4.3389 4.3389 4.3916 4.3916 4.5964 4.5964 4.6426 4.6426 9.5744 9.5744 9.7876 9.7876 9.8518 9.8518 11.2012 11.2012 k = 0.4615 0.4615 0.4615 ( 12373 PWs) bands (ev): -13.7313 -13.7313 -8.8919 -8.8919 -8.8798 -8.8798 -8.8754 -8.8754 -3.3655 -3.3655 -3.3652 -3.3652 -2.7840 -2.7840 -2.6928 -2.6928 -2.6913 -2.6913 -2.3163 -2.3163 -1.3243 -1.3243 -1.3202 -1.3202 -1.0632 -1.0632 2.8783 2.8783 2.8952 2.8952 2.9321 2.9321 4.1619 4.1619 4.3671 4.3671 4.3999 4.3999 4.6290 4.6290 4.6583 4.6583 9.5613 9.5613 9.7543 9.7543 9.8026 9.8026 11.1760 11.1760 k = 0.4712 0.4712 0.4712 ( 12373 PWs) bands (ev): -13.7312 -13.7312 -8.8887 -8.8887 -8.8789 -8.8789 -8.8757 -8.8757 -3.3684 -3.3684 -3.3683 -3.3683 -2.7874 -2.7874 -2.6945 -2.6945 -2.6937 -2.6937 -2.3156 -2.3156 -1.3263 -1.3263 -1.3240 -1.3240 -1.0764 -1.0764 2.8864 2.8864 2.8955 2.8955 2.9317 2.9317 4.1727 4.1727 4.3884 4.3884 4.4064 4.4064 4.6555 4.6555 4.6719 4.6719 9.5448 9.5448 9.7331 9.7331 9.7636 9.7636 11.1550 11.1550 k = 0.4808 0.4808 0.4808 ( 12388 PWs) bands (ev): -13.7312 -13.7312 -8.8871 -8.8871 -8.8776 -8.8776 -8.8760 -8.8760 -3.3705 -3.3705 -3.3705 -3.3705 -2.7898 -2.7898 -2.6957 -2.6957 -2.6953 -2.6953 -2.3151 -2.3151 -1.3279 -1.3279 -1.3268 -1.3268 -1.0858 -1.0858 2.8918 2.8918 2.8957 2.8957 2.9317 2.9317 4.1802 4.1802 4.4032 4.4032 4.4111 4.4111 4.6751 4.6751 4.6823 4.6823 9.5294 9.5294 9.7207 9.7207 9.7353 9.7353 11.1395 11.1395 k = 0.4904 0.4904 0.4904 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8864 -8.8864 -8.8766 -8.8766 -8.8761 -8.8761 -3.3718 -3.3718 -3.3718 -3.3718 -2.7913 -2.7913 -2.6964 -2.6964 -2.6963 -2.6963 -2.3147 -2.3147 -1.3288 -1.3288 -1.3285 -1.3285 -1.0915 -1.0915 2.8949 2.8949 2.8958 2.8958 2.9320 2.9320 4.1847 4.1847 4.4119 4.4119 4.4139 4.4139 4.6871 4.6871 4.6889 4.6889 9.5187 9.5187 9.7144 9.7144 9.7182 9.7182 11.1299 11.1299 k = 0.5000 0.5000 0.5000 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8862 -8.8862 -8.8762 -8.8762 -8.8762 -8.8762 -3.3722 -3.3722 -3.3722 -3.3722 -2.7918 -2.7918 -2.6967 -2.6967 -2.6967 -2.6967 -2.3146 -2.3146 -1.3291 -1.3291 -1.3291 -1.3291 -1.0934 -1.0934 2.8959 2.8959 2.8959 2.8959 2.9322 2.9322 4.1861 4.1861 4.4148 4.4148 4.4148 4.4148 4.6911 4.6911 4.6911 4.6911 9.5149 9.5149 9.7124 9.7124 9.7124 9.7124 11.1267 11.1267 k = 0.5000 0.5000 0.5000 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8862 -8.8862 -8.8762 -8.8762 -8.8762 -8.8762 -3.3722 -3.3722 -3.3722 -3.3722 -2.7918 -2.7918 -2.6967 -2.6967 -2.6967 -2.6967 -2.3146 -2.3146 -1.3291 -1.3291 -1.3291 -1.3291 -1.0934 -1.0934 2.8959 2.8959 2.8959 2.8959 2.9322 2.9322 4.1861 4.1861 4.4148 4.4148 4.4148 4.4148 4.6911 4.6911 4.6911 4.6911 9.5149 9.5149 9.7124 9.7124 9.7124 9.7124 11.1267 11.1267 k = 0.4881 0.5000 0.4881 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8864 -8.8864 -8.8766 -8.8766 -8.8761 -8.8761 -3.3720 -3.3720 -3.3716 -3.3716 -2.7913 -2.7913 -2.6965 -2.6965 -2.6963 -2.6963 -2.3147 -2.3147 -1.3288 -1.3288 -1.3285 -1.3285 -1.0914 -1.0914 2.8948 2.8948 2.8959 2.8959 2.9320 2.9320 4.1846 4.1846 4.4120 4.4120 4.4137 4.4137 4.6864 4.6864 4.6894 4.6894 9.5188 9.5188 9.7147 9.7147 9.7181 9.7181 11.1300 11.1300 k = 0.4762 0.5000 0.4762 ( 12380 PWs) bands (ev): -13.7312 -13.7312 -8.8871 -8.8871 -8.8776 -8.8776 -8.8760 -8.8760 -3.3713 -3.3713 -3.3696 -3.3696 -2.7898 -2.7898 -2.6959 -2.6959 -2.6951 -2.6951 -2.3151 -2.3151 -1.3278 -1.3278 -1.3268 -1.3268 -1.0856 -1.0856 2.8915 2.8915 2.8959 2.8959 2.9318 2.9318 4.1801 4.1801 4.4034 4.4034 4.4105 4.4105 4.6725 4.6725 4.6844 4.6844 9.5299 9.5299 9.7214 9.7214 9.7351 9.7351 11.1398 11.1398 k = 0.4643 0.5000 0.4643 ( 12368 PWs) bands (ev): -13.7312 -13.7312 -8.8886 -8.8886 -8.8790 -8.8790 -8.8758 -8.8758 -3.3702 -3.3702 -3.3663 -3.3663 -2.7873 -2.7873 -2.6950 -2.6950 -2.6931 -2.6931 -2.3156 -2.3156 -1.3263 -1.3263 -1.3239 -1.3239 -1.0760 -1.0760 2.8857 2.8857 2.8958 2.8958 2.9318 2.9318 4.1723 4.1723 4.3887 4.3887 4.4051 4.4051 4.6505 4.6505 4.6759 4.6759 9.5469 9.5469 9.7331 9.7331 9.7640 9.7640 11.1558 11.1558 k = 0.4524 0.5000 0.4524 ( 12356 PWs) bands (ev): -13.7314 -13.7314 -8.8915 -8.8915 -8.8803 -8.8803 -8.8755 -8.8755 -3.3687 -3.3687 -3.3618 -3.3618 -2.7838 -2.7838 -2.6937 -2.6937 -2.6903 -2.6903 -2.3164 -2.3164 -1.3241 -1.3241 -1.3200 -1.3200 -1.0625 -1.0625 2.8771 2.8771 2.8958 2.8958 2.9324 2.9324 4.1612 4.1612 4.3673 4.3673 4.3975 4.3975 4.6220 4.6220 4.6642 4.6642 9.5674 9.5674 9.7501 9.7501 9.8052 9.8052 11.1778 11.1778 k = 0.4405 0.5000 0.4405 ( 12372 PWs) bands (ev): -13.7315 -13.7315 -8.8960 -8.8960 -8.8812 -8.8812 -8.8749 -8.8749 -3.3667 -3.3667 -3.3560 -3.3560 -2.7795 -2.7795 -2.6920 -2.6920 -2.6867 -2.6867 -2.3174 -2.3174 -1.3213 -1.3213 -1.3150 -1.3150 -1.0451 -1.0451 2.8657 2.8657 2.8956 2.8956 2.9339 2.9339 4.1461 4.1461 4.3385 4.3385 4.3878 4.3878 4.5892 4.5892 4.6493 4.6493 9.5891 9.5891 9.7732 9.7732 9.8588 9.8588 11.2053 11.2053 k = 0.4286 0.5000 0.4286 ( 12356 PWs) bands (ev): -13.7317 -13.7317 -8.9020 -8.9020 -8.8818 -8.8818 -8.8741 -8.8741 -3.3644 -3.3644 -3.3489 -3.3489 -2.7742 -2.7742 -2.6900 -2.6900 -2.6824 -2.6824 -2.3185 -2.3185 -1.3180 -1.3180 -1.3090 -1.3090 -1.0239 -1.0239 2.8518 2.8518 2.8954 2.8954 2.9362 2.9362 4.1261 4.1261 4.3021 4.3021 4.3759 4.3759 4.5544 4.5544 4.6313 4.6313 9.6099 9.6099 9.8029 9.8029 9.9244 9.9244 11.2375 11.2375 k = 0.4167 0.5000 0.4167 ( 12348 PWs) bands (ev): -13.7319 -13.7319 -8.9092 -8.9092 -8.8823 -8.8823 -8.8731 -8.8731 -3.3617 -3.3617 -3.3407 -3.3407 -2.7680 -2.7680 -2.6877 -2.6877 -2.6773 -2.6773 -2.3199 -2.3199 -1.3141 -1.3141 -1.3020 -1.3020 -0.9989 -0.9989 2.8357 2.8357 2.8951 2.8951 2.9392 2.9392 4.0993 4.0993 4.2594 4.2594 4.3617 4.3617 4.5197 4.5197 4.6104 4.6104 9.6282 9.6282 9.8396 9.8396 10.0011 10.0011 11.2737 11.2737 k = 0.4048 0.5000 0.4048 ( 12372 PWs) bands (ev): -13.7321 -13.7321 -8.9175 -8.9175 -8.8829 -8.8829 -8.8719 -8.8719 -3.3588 -3.3588 -3.3313 -3.3313 -2.7611 -2.7611 -2.6850 -2.6850 -2.6714 -2.6714 -2.3216 -2.3216 -1.3096 -1.3096 -1.2941 -1.2941 -0.9700 -0.9700 2.8177 2.8177 2.8947 2.8947 2.9431 2.9431 4.0623 4.0623 4.2139 4.2139 4.3452 4.3452 4.4864 4.4864 4.5867 4.5867 9.6430 9.6430 9.8830 9.8830 10.0876 10.0876 11.3129 11.3129 k = 0.3929 0.5000 0.3929 ( 12372 PWs) bands (ev): -13.7324 -13.7324 -8.9268 -8.9268 -8.8834 -8.8834 -8.8704 -8.8704 -3.3556 -3.3556 -3.3209 -3.3209 -2.7535 -2.7535 -2.6821 -2.6821 -2.6647 -2.6647 -2.3234 -2.3234 -1.3046 -1.3046 -1.2854 -1.2854 -0.9375 -0.9375 2.7982 2.7982 2.8941 2.8941 2.9476 2.9476 4.0112 4.0112 4.1707 4.1707 4.3262 4.3262 4.4549 4.4549 4.5604 4.5604 9.6535 9.6535 9.9328 9.9328 10.1824 10.1824 11.3536 11.3536 k = 0.3810 0.5000 0.3810 ( 12364 PWs) bands (ev): -13.7327 -13.7327 -8.9370 -8.9370 -8.8840 -8.8840 -8.8687 -8.8687 -3.3521 -3.3521 -3.3094 -3.3094 -2.7452 -2.7452 -2.6789 -2.6789 -2.6572 -2.6572 -2.3254 -2.3254 -1.2990 -1.2990 -1.2760 -1.2760 -0.9012 -0.9012 2.7775 2.7775 2.8933 2.8933 2.9527 2.9527 3.9447 3.9447 4.1328 4.1328 4.3044 4.3044 4.4252 4.4252 4.5318 4.5318 9.6594 9.6594 9.9881 9.9881 10.2841 10.2841 11.3863 11.3863 k = 0.3690 0.5000 0.3690 ( 12350 PWs) bands (ev): -13.7331 -13.7331 -8.9480 -8.9480 -8.8846 -8.8846 -8.8668 -8.8668 -3.3485 -3.3485 -3.2970 -3.2970 -2.7364 -2.7364 -2.6753 -2.6753 -2.6490 -2.6490 -2.3276 -2.3276 -1.2930 -1.2930 -1.2660 -1.2660 -0.8613 -0.8613 2.7561 2.7561 2.8923 2.8923 2.9584 2.9584 3.8652 3.8652 4.0993 4.0993 4.2797 4.2797 4.3968 4.3968 4.5011 4.5011 9.6600 9.6600 10.0484 10.0484 10.3912 10.3912 11.3391 11.3391 k = 0.3571 0.5000 0.3571 ( 12342 PWs) bands (ev): -13.7334 -13.7334 -8.9598 -8.9598 -8.8852 -8.8852 -8.8648 -8.8648 -3.3448 -3.3448 -3.2837 -3.2837 -2.7272 -2.7272 -2.6715 -2.6715 -2.6399 -2.6399 -2.3300 -2.3300 -1.2865 -1.2865 -1.2554 -1.2554 -0.8178 -0.8178 2.7343 2.7343 2.8908 2.8908 2.9646 2.9646 3.7766 3.7766 4.0683 4.0683 4.2521 4.2521 4.3696 4.3696 4.4687 4.4687 9.6548 9.6548 10.1131 10.1131 10.5024 10.5024 11.2955 11.2955 k = 0.3452 0.5000 0.3452 ( 12330 PWs) bands (ev): -13.7338 -13.7338 -8.9722 -8.9722 -8.8858 -8.8858 -8.8626 -8.8626 -3.3410 -3.3410 -3.2696 -3.2696 -2.7177 -2.7177 -2.6674 -2.6674 -2.6301 -2.6301 -2.3325 -2.3325 -1.2795 -1.2795 -1.2444 -1.2444 -0.7707 -0.7707 2.7126 2.7126 2.8887 2.8887 2.9712 2.9712 3.6817 3.6817 4.0384 4.0384 4.2213 4.2213 4.3431 4.3431 4.4349 4.4349 9.6434 9.6434 10.1817 10.1817 10.6166 10.6166 11.2631 11.2631 k = 0.3333 0.5000 0.3333 ( 12330 PWs) bands (ev): -13.7342 -13.7342 -8.9852 -8.9852 -8.8864 -8.8864 -8.8603 -8.8603 -3.3371 -3.3371 -3.2548 -3.2548 -2.7081 -2.7081 -2.6628 -2.6628 -2.6194 -2.6194 -2.3352 -2.3352 -1.2720 -1.2720 -1.2332 -1.2332 -0.7203 -0.7203 2.6914 2.6914 2.8858 2.8858 2.9783 2.9783 3.5829 3.5829 4.0089 4.0089 4.1875 4.1875 4.3172 4.3172 4.4002 4.4002 9.6256 9.6256 10.2535 10.2535 10.7325 10.7325 11.2427 11.2427 k = 0.3214 0.5000 0.3214 ( 12322 PWs) bands (ev): -13.7347 -13.7347 -8.9987 -8.9987 -8.8870 -8.8870 -8.8578 -8.8578 -3.3332 -3.3332 -3.2395 -3.2395 -2.6986 -2.6986 -2.6577 -2.6577 -2.6079 -2.6079 -2.3381 -2.3381 -1.2642 -1.2642 -1.2217 -1.2217 -0.6664 -0.6664 2.6709 2.6709 2.8815 2.8815 2.9857 2.9857 3.4820 3.4820 3.9793 3.9793 4.1508 4.1508 4.2915 4.2915 4.3649 4.3649 9.6015 9.6015 10.3283 10.3283 10.8491 10.8491 11.2342 11.2342 k = 0.3095 0.5000 0.3095 ( 12334 PWs) bands (ev): -13.7351 -13.7351 -9.0126 -9.0126 -8.8875 -8.8875 -8.8553 -8.8553 -3.3293 -3.3293 -3.2237 -3.2237 -2.6896 -2.6896 -2.6519 -2.6519 -2.5955 -2.5955 -2.3411 -2.3411 -1.2560 -1.2560 -1.2102 -1.2102 -0.6094 -0.6094 2.6516 2.6516 2.8750 2.8750 2.9932 2.9932 3.3808 3.3808 3.9496 3.9496 4.1115 4.1115 4.2657 4.2657 4.3293 4.3293 9.5715 9.5715 10.4055 10.4055 10.9655 10.9655 11.2370 11.2370 k = 0.2976 0.5000 0.2976 ( 12342 PWs) bands (ev): -13.7356 -13.7356 -9.0267 -9.0267 -8.8879 -8.8879 -8.8526 -8.8526 -3.3255 -3.3255 -3.2075 -3.2075 -2.6814 -2.6814 -2.6452 -2.6452 -2.5822 -2.5822 -2.3442 -2.3442 -1.2475 -1.2475 -1.1988 -1.1988 -0.5492 -0.5492 2.6337 2.6337 2.8648 2.8648 3.0010 3.0010 3.2816 3.2816 3.9198 3.9198 4.0700 4.0700 4.2397 4.2397 4.2940 4.2940 9.5363 9.5363 10.4849 10.4849 11.0809 11.0809 11.2504 11.2504 k = 0.2857 0.5000 0.2857 ( 12342 PWs) bands (ev): -13.7361 -13.7361 -9.0411 -9.0411 -8.8883 -8.8883 -8.8499 -8.8499 -3.3217 -3.3217 -3.1911 -3.1911 -2.6741 -2.6741 -2.6375 -2.6375 -2.5681 -2.5681 -2.3473 -2.3473 -1.2386 -1.2386 -1.1876 -1.1876 -0.4860 -0.4860 2.6175 2.6175 2.8481 2.8481 3.0087 3.0087 3.1875 3.1875 3.8898 3.8898 4.0266 4.0266 4.2133 4.2133 4.2592 4.2592 9.4968 9.4968 10.5659 10.5659 11.1941 11.1941 11.2734 11.2734 k = 0.2738 0.5000 0.2738 ( 12326 PWs) bands (ev): -13.7366 -13.7366 -9.0556 -9.0556 -8.8886 -8.8886 -8.8471 -8.8471 -3.3181 -3.3181 -3.1746 -3.1746 -2.6679 -2.6679 -2.6287 -2.6287 -2.5530 -2.5530 -2.3506 -2.3506 -1.2295 -1.2295 -1.1767 -1.1767 -0.4199 -0.4199 2.6034 2.6034 2.8202 2.8202 3.0164 3.0164 3.1039 3.1039 3.8596 3.8596 3.9820 3.9820 4.1862 4.1862 4.2252 4.2252 9.4539 9.4539 10.6481 10.6481 11.2966 11.2966 11.3123 11.3123 k = 0.2619 0.5000 0.2619 ( 12330 PWs) bands (ev): -13.7372 -13.7372 -9.0702 -9.0702 -8.8888 -8.8888 -8.8443 -8.8443 -3.3145 -3.3145 -3.1582 -3.1582 -2.6627 -2.6627 -2.6191 -2.6191 -2.5370 -2.5370 -2.3539 -2.3539 -1.2203 -1.2203 -1.1662 -1.1662 -0.3510 -0.3510 2.5914 2.5914 2.7746 2.7746 3.0232 3.0232 3.0379 3.0379 3.8293 3.8293 3.9371 3.9371 4.1585 4.1585 4.1922 4.1922 9.4086 9.4086 10.7312 10.7312 11.3397 11.3397 11.4126 11.4126 k = 0.2500 0.5000 0.2500 ( 12338 PWs) bands (ev): -13.7377 -13.7377 -9.0848 -9.0848 -8.8889 -8.8889 -8.8415 -8.8415 -3.3111 -3.3111 -3.1419 -3.1419 -2.6582 -2.6582 -2.6090 -2.6090 -2.5201 -2.5201 -2.3572 -2.3572 -1.2108 -1.2108 -1.1563 -1.1563 -0.2796 -0.2796 2.5816 2.5816 2.7088 2.7088 2.9893 2.9893 3.0320 3.0320 3.7986 3.7986 3.8927 3.8927 4.1303 4.1303 4.1604 4.1604 9.3616 9.3616 10.8147 10.8147 11.3825 11.3825 11.5039 11.5039 k = 0.2381 0.5000 0.2381 ( 12342 PWs) bands (ev): -13.7383 -13.7383 -9.0992 -9.0992 -8.8890 -8.8890 -8.8386 -8.8386 -3.3078 -3.3078 -3.1259 -3.1259 -2.6543 -2.6543 -2.5987 -2.5987 -2.5023 -2.5023 -2.3604 -2.3604 -1.2012 -1.2012 -1.1469 -1.1469 -0.2056 -0.2056 2.5733 2.5733 2.6286 2.6286 2.9562 2.9562 3.0392 3.0392 3.7675 3.7675 3.8500 3.8500 4.1016 4.1016 4.1297 4.1297 9.3138 9.3138 10.8978 10.8978 11.4289 11.4289 11.5386 11.5386 k = 0.2262 0.5000 0.2262 ( 12338 PWs) bands (ev): -13.7388 -13.7388 -9.1134 -9.1134 -8.8889 -8.8889 -8.8358 -8.8358 -3.3047 -3.3047 -3.1103 -3.1103 -2.6510 -2.6510 -2.5882 -2.5882 -2.4836 -2.4836 -2.3635 -2.3635 -1.1916 -1.1916 -1.1381 -1.1381 -0.1293 -0.1293 2.5336 2.5336 2.5740 2.5740 2.9295 2.9295 3.0465 3.0465 3.7359 3.7359 3.8102 3.8102 4.0727 4.0727 4.0999 4.0999 9.2657 9.2657 10.9798 10.9798 11.4773 11.4773 11.5349 11.5349 k = 0.2143 0.5000 0.2143 ( 12350 PWs) bands (ev): -13.7394 -13.7394 -9.1274 -9.1274 -8.8888 -8.8888 -8.8330 -8.8330 -3.3017 -3.3017 -3.0952 -3.0952 -2.6481 -2.6481 -2.5779 -2.5779 -2.4643 -2.4643 -2.3665 -2.3665 -1.1821 -1.1821 -1.1301 -1.1301 -0.0509 -0.0509 2.4427 2.4427 2.5699 2.5699 2.9036 2.9036 3.0539 3.0539 3.7041 3.7041 3.7741 3.7741 4.0439 4.0439 4.0711 4.0711 9.2179 9.2179 11.0595 11.0595 11.5175 11.5175 11.5346 11.5346 k = 0.2024 0.5000 0.2024 ( 12346 PWs) bands (ev): -13.7400 -13.7400 -9.1410 -9.1410 -8.8886 -8.8886 -8.8302 -8.8302 -3.2989 -3.2989 -3.0807 -3.0807 -2.6455 -2.6455 -2.5679 -2.5679 -2.4443 -2.4443 -2.3692 -2.3692 -1.1725 -1.1725 -1.1227 -1.1227 0.0296 0.0296 2.3496 2.3496 2.5700 2.5700 2.8752 2.8752 3.0616 3.0616 3.6730 3.6730 3.7419 3.7419 4.0155 4.0155 4.0431 4.0431 9.1709 9.1709 11.1348 11.1348 11.5131 11.5131 11.5795 11.5795 k = 0.1905 0.5000 0.1905 ( 12350 PWs) bands (ev): -13.7405 -13.7405 -9.1542 -9.1542 -8.8883 -8.8883 -8.8275 -8.8275 -3.2963 -3.2963 -3.0669 -3.0669 -2.6432 -2.6432 -2.5582 -2.5582 -2.4240 -2.4240 -2.3714 -2.3714 -1.1632 -1.1632 -1.1161 -1.1161 0.1120 0.1120 2.2573 2.2573 2.5726 2.5726 2.8420 2.8420 3.0698 3.0698 3.6435 3.6435 3.7132 3.7132 3.9877 3.9877 4.0161 4.0161 9.1250 9.1250 11.2024 11.2024 11.5093 11.5093 11.6272 11.6272 k = 0.1786 0.5000 0.1786 ( 12346 PWs) bands (ev): -13.7411 -13.7411 -9.1669 -9.1669 -8.8879 -8.8879 -8.8249 -8.8249 -3.2939 -3.2939 -3.0539 -3.0539 -2.6412 -2.6412 -2.5491 -2.5491 -2.4043 -2.4043 -2.3723 -2.3723 -1.1540 -1.1540 -1.1102 -1.1102 0.1960 0.1960 2.1672 2.1672 2.5774 2.5774 2.8029 2.8029 3.0786 3.0786 3.6168 3.6168 3.6878 3.6878 3.9603 3.9603 3.9902 3.9902 9.0804 9.0804 11.2563 11.2563 11.5161 11.5161 11.6549 11.6549 k = 0.1667 0.5000 0.1667 ( 12324 PWs) bands (ev): -13.7416 -13.7416 -9.1791 -9.1791 -8.8875 -8.8875 -8.8224 -8.8224 -3.2916 -3.2916 -3.0416 -3.0416 -2.6394 -2.6394 -2.5404 -2.5404 -2.3892 -2.3892 -2.3681 -2.3681 -1.1452 -1.1452 -1.1050 -1.1050 0.2816 0.2816 2.0800 2.0800 2.5840 2.5840 2.7573 2.7573 3.0881 3.0881 3.5932 3.5932 3.6651 3.6651 3.9335 3.9335 3.9658 3.9658 9.0375 9.0375 11.2900 11.2900 11.5393 11.5393 11.6222 11.6222 k = 0.1548 0.5000 0.1548 ( 12338 PWs) bands (ev): -13.7421 -13.7421 -9.1908 -9.1908 -8.8871 -8.8871 -8.8199 -8.8199 -3.2895 -3.2895 -3.0302 -3.0302 -2.6379 -2.6379 -2.5324 -2.5324 -2.3848 -2.3848 -2.3526 -2.3526 -1.1367 -1.1367 -1.1004 -1.1004 0.3686 0.3686 1.9963 1.9963 2.5916 2.5916 2.7056 2.7056 3.0986 3.0986 3.5726 3.5726 3.6452 3.6452 3.9072 3.9072 3.9432 3.9432 8.9965 8.9965 11.3025 11.3025 11.5771 11.5771 11.5904 11.5904 k = 0.1429 0.5000 0.1429 ( 12342 PWs) bands (ev): -13.7426 -13.7426 -9.2017 -9.2017 -8.8866 -8.8866 -8.8176 -8.8176 -3.2876 -3.2876 -3.0197 -3.0197 -2.6367 -2.6367 -2.5251 -2.5251 -2.3848 -2.3848 -2.3325 -2.3325 -1.1287 -1.1287 -1.0964 -1.0964 0.4568 0.4568 1.9167 1.9167 2.5969 2.5969 2.6513 2.6513 3.1099 3.1099 3.5542 3.5542 3.6282 3.6282 3.8815 3.8815 3.9226 3.9226 8.9575 8.9575 11.3001 11.3001 11.5576 11.5576 11.6252 11.6252 k = 0.1310 0.5000 0.1310 ( 12336 PWs) bands (ev): -13.7431 -13.7431 -9.2120 -9.2120 -8.8861 -8.8861 -8.8155 -8.8155 -3.2859 -3.2859 -3.0101 -3.0101 -2.6356 -2.6356 -2.5186 -2.5186 -2.3856 -2.3856 -2.3115 -2.3115 -1.1213 -1.1213 -1.0927 -1.0927 0.5459 0.5459 1.8415 1.8415 2.5696 2.5696 2.6249 2.6249 3.1222 3.1222 3.5371 3.5371 3.6141 3.6141 3.8564 3.8564 3.9044 3.9044 8.9208 8.9208 11.2890 11.2890 11.5296 11.5296 11.6649 11.6649 k = 0.1190 0.5000 0.1190 ( 12316 PWs) bands (ev): -13.7435 -13.7435 -9.2215 -9.2215 -8.8855 -8.8855 -8.8134 -8.8134 -3.2843 -3.2843 -3.0013 -3.0013 -2.6347 -2.6347 -2.5127 -2.5127 -2.3863 -2.3863 -2.2908 -2.2908 -1.1145 -1.1145 -1.0894 -1.0894 0.6358 0.6358 1.7714 1.7714 2.5046 2.5046 2.6319 2.6319 3.1355 3.1355 3.5204 3.5204 3.6031 3.6031 3.8322 3.8322 3.8885 3.8885 8.8865 8.8865 11.2731 11.2731 11.5041 11.5041 11.6837 11.6837 k = 0.1071 0.5000 0.1071 ( 12324 PWs) bands (ev): -13.7439 -13.7439 -9.2303 -9.2303 -8.8850 -8.8850 -8.8115 -8.8115 -3.2829 -3.2829 -2.9935 -2.9935 -2.6340 -2.6340 -2.5077 -2.5077 -2.3868 -2.3868 -2.2708 -2.2708 -1.1087 -1.1087 -1.0863 -1.0863 0.7262 0.7262 1.7066 1.7066 2.4316 2.4316 2.6432 2.6432 3.1496 3.1496 3.5035 3.5035 3.5950 3.5950 3.8090 3.8090 3.8751 3.8751 8.8547 8.8547 11.2541 11.2541 11.4811 11.4811 11.6707 11.6707 k = 0.0952 0.5000 0.0952 ( 12338 PWs) bands (ev): -13.7443 -13.7443 -9.2382 -9.2382 -8.8845 -8.8845 -8.8098 -8.8098 -3.2817 -3.2817 -2.9865 -2.9865 -2.6334 -2.6334 -2.5034 -2.5034 -2.3870 -2.3870 -2.2518 -2.2518 -1.1038 -1.1038 -1.0832 -1.0832 0.8168 0.8168 1.6476 1.6476 2.3545 2.3545 2.6551 2.6551 3.1647 3.1647 3.4859 3.4859 3.5893 3.5893 3.7872 3.7872 3.8640 3.8640 8.8257 8.8257 11.2329 11.2329 11.4605 11.4605 11.6342 11.6342 k = 0.0833 0.5000 0.0833 ( 12334 PWs) bands (ev): -13.7447 -13.7447 -9.2453 -9.2453 -8.8840 -8.8840 -8.8083 -8.8083 -3.2806 -3.2806 -2.9804 -2.9804 -2.6330 -2.6330 -2.4998 -2.4998 -2.3870 -2.3870 -2.2341 -2.2341 -1.0999 -1.0999 -1.0800 -1.0800 0.9071 0.9071 1.5949 1.5949 2.2745 2.2745 2.6669 2.6669 3.1806 3.1806 3.4675 3.4675 3.5857 3.5857 3.7669 3.7669 3.8551 3.8551 8.7996 8.7996 11.2102 11.2102 11.4422 11.4422 11.5900 11.5900 k = 0.0714 0.5000 0.0714 ( 12348 PWs) bands (ev): -13.7450 -13.7450 -9.2515 -9.2515 -8.8836 -8.8836 -8.8069 -8.8069 -3.2797 -3.2797 -2.9752 -2.9752 -2.6327 -2.6327 -2.4969 -2.4969 -2.3869 -2.3869 -2.2181 -2.2181 -1.0970 -1.0970 -1.0768 -1.0768 0.9966 0.9966 1.5490 1.5490 2.1927 2.1927 2.6780 2.6780 3.1973 3.1973 3.4485 3.4485 3.5837 3.5837 3.7484 3.7484 3.8483 3.8483 8.7765 8.7765 11.1865 11.1865 11.4260 11.4260 11.5482 11.5482 k = 0.0595 0.5000 0.0595 ( 12340 PWs) bands (ev): -13.7452 -13.7452 -9.2568 -9.2568 -8.8832 -8.8832 -8.8058 -8.8058 -3.2789 -3.2789 -2.9707 -2.9707 -2.6324 -2.6324 -2.4946 -2.4946 -2.3866 -2.3866 -2.2040 -2.2040 -1.0950 -1.0950 -1.0738 -1.0738 1.0842 1.0842 1.5105 1.5105 2.1100 2.1100 2.6881 2.6881 3.2147 3.2147 3.4290 3.4290 3.5829 3.5829 3.7320 3.7320 3.8432 3.8432 8.7567 8.7567 11.1630 11.1630 11.4119 11.4119 11.5129 11.5129 k = 0.0476 0.5000 0.0476 ( 12334 PWs) bands (ev): -13.7454 -13.7454 -9.2612 -9.2612 -8.8828 -8.8828 -8.8048 -8.8048 -3.2783 -3.2783 -2.9672 -2.9672 -2.6322 -2.6322 -2.4928 -2.4928 -2.3862 -2.3862 -2.1921 -2.1921 -1.0936 -1.0936 -1.0711 -1.0711 1.1681 1.1681 1.4807 1.4807 2.0279 2.0279 2.6968 2.6968 3.2326 3.2326 3.4092 3.4092 3.5830 3.5830 3.7178 3.7178 3.8396 3.8396 8.7403 8.7403 11.1409 11.1409 11.3999 11.3999 11.4853 11.4853 k = 0.0357 0.5000 0.0357 ( 12328 PWs) bands (ev): -13.7456 -13.7456 -9.2646 -9.2646 -8.8826 -8.8826 -8.8041 -8.8041 -3.2778 -3.2778 -2.9644 -2.9644 -2.6321 -2.6321 -2.4915 -2.4915 -2.3858 -2.3858 -2.1826 -2.1826 -1.0926 -1.0926 -1.0688 -1.0688 1.2441 1.2441 1.4617 1.4617 1.9484 1.9484 2.7039 2.7039 3.2508 3.2508 3.3894 3.3894 3.5836 3.5836 3.7062 3.7062 3.8371 3.8371 8.7273 8.7273 11.1217 11.1217 11.3902 11.3902 11.4652 11.4652 k = 0.0238 0.5000 0.0238 ( 12326 PWs) bands (ev): -13.7457 -13.7457 -9.2670 -9.2670 -8.8824 -8.8824 -8.8035 -8.8035 -3.2774 -3.2774 -2.9624 -2.9624 -2.6320 -2.6320 -2.4906 -2.4906 -2.3855 -2.3855 -2.1757 -2.1757 -1.0920 -1.0920 -1.0671 -1.0671 1.3037 1.3037 1.4584 1.4584 1.8759 1.8759 2.7091 2.7091 3.2685 3.2685 3.3705 3.3705 3.5845 3.5845 3.6975 3.6975 3.8356 3.8356 8.7180 8.7180 11.1069 11.1069 11.3829 11.3829 11.4517 11.4517 k = 0.0119 0.5000 0.0119 ( 12332 PWs) bands (ev): -13.7458 -13.7458 -9.2685 -9.2685 -8.8823 -8.8823 -8.8032 -8.8032 -3.2772 -3.2772 -2.9613 -2.9613 -2.6320 -2.6320 -2.4901 -2.4901 -2.3853 -2.3853 -2.1715 -2.1715 -1.0917 -1.0917 -1.0661 -1.0661 1.3362 1.3362 1.4724 1.4724 1.8195 1.8195 2.7123 2.7123 3.2837 3.2837 3.3544 3.3544 3.5852 3.5852 3.6921 3.6921 3.8348 3.8348 8.7124 8.7124 11.0976 11.0976 11.3784 11.3784 11.4441 11.4441 k = 0.0000 0.5000-0.0000 ( 12356 PWs) bands (ev): -13.7458 -13.7458 -9.2690 -9.2690 -8.8822 -8.8822 -8.8031 -8.8031 -3.2772 -3.2772 -2.9609 -2.9609 -2.6320 -2.6320 -2.4900 -2.4900 -2.3852 -2.3852 -2.1701 -2.1701 -1.0916 -1.0916 -1.0657 -1.0657 1.3447 1.3447 1.4834 1.4834 1.7967 1.7967 2.7133 2.7133 3.2908 3.2908 3.3472 3.3472 3.5855 3.5855 3.6902 3.6902 3.8345 3.8345 8.7105 8.7105 11.0944 11.0944 11.3769 11.3769 11.4416 11.4416 k = 0.5000 0.5000-0.0000 ( 12408 PWs) bands (ev): -13.7370 -13.7370 -9.0328 -9.0328 -8.8996 -8.8996 -8.8940 -8.8940 -3.3674 -3.3674 -3.1351 -3.1351 -2.6628 -2.6628 -2.5553 -2.5553 -2.5258 -2.5258 -2.4059 -2.4059 -1.2078 -1.2078 -1.0961 -1.0961 0.3671 0.3671 1.7404 1.7404 2.3147 2.3147 3.2431 3.2431 3.2633 3.2633 3.2831 3.2831 3.4665 3.4665 4.3670 4.3670 4.6218 4.6218 10.5565 10.5565 10.8530 10.8530 11.1064 11.1064 11.6775 11.6775 k = 0.5000 0.5000 0.0167 ( 12376 PWs) bands (ev): -13.7370 -13.7370 -9.0324 -9.0324 -8.8996 -8.8996 -8.8940 -8.8940 -3.3674 -3.3674 -3.1356 -3.1356 -2.6628 -2.6628 -2.5565 -2.5565 -2.5263 -2.5263 -2.4052 -2.4052 -1.2081 -1.2081 -1.0968 -1.0968 0.3555 0.3555 1.7549 1.7549 2.3163 2.3163 3.2221 3.2221 3.2771 3.2771 3.2862 3.2862 3.4740 3.4740 4.3671 4.3671 4.6219 4.6219 10.5573 10.5573 10.8499 10.8499 11.1025 11.1025 11.6697 11.6697 k = 0.5000 0.5000 0.0333 ( 12376 PWs) bands (ev): -13.7369 -13.7369 -9.0312 -9.0312 -8.8994 -8.8994 -8.8938 -8.8938 -3.3675 -3.3675 -3.1370 -3.1370 -2.6631 -2.6631 -2.5597 -2.5597 -2.5276 -2.5276 -2.4031 -2.4031 -1.2092 -1.2092 -1.0990 -1.0990 0.3220 0.3220 1.7967 1.7967 2.3213 2.3213 3.1954 3.1954 3.2615 3.2615 3.3184 3.3184 3.4942 3.4942 4.3675 4.3675 4.6221 4.6221 10.5594 10.5594 10.8405 10.8405 11.0908 11.0908 11.6470 11.6470 k = 0.5000 0.5000 0.0500 ( 12372 PWs) bands (ev): -13.7368 -13.7368 -9.0293 -9.0293 -8.8992 -8.8992 -8.8936 -8.8936 -3.3675 -3.3675 -3.1394 -3.1394 -2.6635 -2.6635 -2.5650 -2.5650 -2.5297 -2.5297 -2.3999 -2.3999 -1.2110 -1.2110 -1.1026 -1.1026 0.2705 0.2705 1.8622 1.8622 2.3294 2.3294 3.1701 3.1701 3.2406 3.2406 3.3528 3.3528 3.5228 3.5228 4.3682 4.3682 4.6225 4.6225 10.5626 10.5626 10.8251 10.8251 11.0713 11.0713 11.6110 11.6110 k = 0.5000 0.5000 0.0667 ( 12372 PWs) bands (ev): -13.7367 -13.7367 -9.0265 -9.0265 -8.8989 -8.8989 -8.8933 -8.8933 -3.3676 -3.3676 -3.1427 -3.1427 -2.6642 -2.6642 -2.5719 -2.5719 -2.5327 -2.5327 -2.3958 -2.3958 -1.2134 -1.2134 -1.1076 -1.1076 0.2056 0.2056 1.9464 1.9464 2.3407 2.3407 3.1467 3.1467 3.2174 3.2174 3.3890 3.3890 3.5567 3.5567 4.3692 4.3692 4.6230 4.6230 10.5663 10.5663 10.8040 10.8040 11.0441 11.0441 11.5642 11.5642 k = 0.5000 0.5000 0.0833 ( 12364 PWs) bands (ev): -13.7366 -13.7366 -9.0231 -9.0231 -8.8985 -8.8985 -8.8928 -8.8928 -3.3677 -3.3677 -3.1470 -3.1470 -2.6649 -2.6649 -2.5801 -2.5801 -2.5364 -2.5364 -2.3910 -2.3910 -1.2165 -1.2165 -1.1139 -1.1139 0.1315 0.1315 2.0450 2.0450 2.3549 2.3549 3.1254 3.1254 3.1935 3.1935 3.4267 3.4267 3.5941 3.5941 4.3704 4.3704 4.6237 4.6237 10.5696 10.5696 10.7780 10.7780 11.0095 11.0095 11.5092 11.5092 k = 0.5000 0.5000 0.1000 ( 12364 PWs) bands (ev): -13.7364 -13.7364 -9.0189 -9.0189 -8.8980 -8.8980 -8.8923 -8.8923 -3.3678 -3.3678 -3.1522 -3.1522 -2.6659 -2.6659 -2.5895 -2.5895 -2.5410 -2.5410 -2.3858 -2.3858 -1.2201 -1.2201 -1.1214 -1.1214 0.0518 0.0518 2.1541 2.1541 2.3720 2.3720 3.1064 3.1064 3.1699 3.1699 3.4658 3.4658 3.6340 3.6340 4.3720 4.3720 4.6246 4.6246 10.5706 10.5706 10.7484 10.7484 10.9676 10.9676 11.4489 11.4489 k = 0.5000 0.5000 0.1167 ( 12360 PWs) bands (ev): -13.7362 -13.7362 -9.0141 -9.0141 -8.8974 -8.8974 -8.8917 -8.8917 -3.3680 -3.3680 -3.1583 -3.1583 -2.6669 -2.6669 -2.5998 -2.5998 -2.5463 -2.5463 -2.3804 -2.3804 -1.2243 -1.2243 -1.1299 -1.1299 -0.0309 -0.0309 2.2705 2.2705 2.3917 2.3917 3.0901 3.0901 3.1471 3.1471 3.5060 3.5060 3.6758 3.6758 4.3738 4.3738 4.6256 4.6256 10.5662 10.5662 10.7179 10.7179 10.9191 10.9191 11.3862 11.3862 k = 0.5000 0.5000 0.1333 ( 12336 PWs) bands (ev): -13.7360 -13.7360 -9.0087 -9.0087 -8.8968 -8.8968 -8.8911 -8.8911 -3.3682 -3.3682 -3.1653 -3.1653 -2.6682 -2.6682 -2.6107 -2.6107 -2.5524 -2.5524 -2.3749 -2.3749 -1.2291 -1.2291 -1.1395 -1.1395 -0.1146 -0.1146 2.3914 2.3914 2.4137 2.4137 3.0769 3.0769 3.1254 3.1254 3.5474 3.5474 3.7190 3.7190 4.3760 4.3760 4.6268 4.6268 10.5514 10.5514 10.6900 10.6900 10.8645 10.8645 11.3243 11.3243 k = 0.5000 0.5000 0.1500 ( 12344 PWs) bands (ev): -13.7358 -13.7358 -9.0027 -9.0027 -8.8961 -8.8961 -8.8904 -8.8904 -3.3683 -3.3683 -3.1732 -3.1732 -2.6696 -2.6696 -2.6220 -2.6220 -2.5591 -2.5591 -2.3695 -2.3695 -1.2342 -1.2342 -1.1498 -1.1498 -0.1977 -0.1977 2.4379 2.4379 2.5140 2.5140 3.0681 3.0681 3.1048 3.1048 3.5896 3.5896 3.7632 3.7632 4.3784 4.3784 4.6282 4.6282 10.5222 10.5222 10.6674 10.6674 10.8046 10.8046 11.2667 11.2667 k = 0.5000 0.5000 0.1667 ( 12316 PWs) bands (ev): -13.7355 -13.7355 -8.9962 -8.9962 -8.8954 -8.8954 -8.8896 -8.8896 -3.3685 -3.3685 -3.1819 -3.1819 -2.6711 -2.6711 -2.6337 -2.6337 -2.5664 -2.5664 -2.3642 -2.3642 -1.2397 -1.2397 -1.1608 -1.1608 -0.2792 -0.2792 2.4640 2.4640 2.6342 2.6342 3.0663 3.0663 3.0854 3.0854 3.6324 3.6324 3.8082 3.8082 4.3812 4.3812 4.6297 4.6297 10.4794 10.4794 10.6469 10.6469 10.7401 10.7401 11.2174 11.2174 k = 0.5000 0.5000 0.1833 ( 12320 PWs) bands (ev): -13.7352 -13.7352 -8.9892 -8.9892 -8.8946 -8.8946 -8.8888 -8.8888 -3.3687 -3.3687 -3.1914 -3.1914 -2.6728 -2.6728 -2.6454 -2.6454 -2.5742 -2.5742 -2.3591 -2.3591 -1.2456 -1.2456 -1.1723 -1.1723 -0.3583 -0.3583 2.4916 2.4916 2.7447 2.7447 3.0673 3.0673 3.0773 3.0773 3.6757 3.6757 3.8537 3.8537 4.3844 4.3844 4.6314 4.6314 10.4269 10.4269 10.6222 10.6222 10.6720 10.6720 11.1805 11.1805 k = 0.5000 0.5000 0.2000 ( 12340 PWs) bands (ev): -13.7349 -13.7349 -8.9819 -8.9819 -8.8938 -8.8938 -8.8879 -8.8879 -3.3690 -3.3690 -3.2017 -3.2017 -2.6748 -2.6748 -2.6571 -2.6571 -2.5825 -2.5825 -2.3543 -2.3543 -1.2516 -1.2516 -1.1842 -1.1842 -0.4343 -0.4343 2.5205 2.5205 2.8321 2.8321 3.0505 3.0505 3.1137 3.1137 3.7191 3.7191 3.8995 3.8995 4.3880 4.3880 4.6333 4.6333 10.3680 10.3680 10.5883 10.5883 10.6012 10.6012 11.1592 11.1592 k = 0.5000 0.5000 0.2167 ( 12332 PWs) bands (ev): -13.7347 -13.7347 -8.9743 -8.9743 -8.8929 -8.8929 -8.8870 -8.8870 -3.3692 -3.3692 -3.2126 -3.2126 -2.6776 -2.6776 -2.6679 -2.6679 -2.5911 -2.5911 -2.3497 -2.3497 -1.2578 -1.2578 -1.1964 -1.1964 -0.5068 -0.5068 2.5503 2.5503 2.8837 2.8837 3.0350 3.0350 3.1871 3.1871 3.7625 3.7625 3.9451 3.9451 4.3921 4.3921 4.6354 4.6354 10.3051 10.3051 10.5286 10.5286 10.5434 10.5434 11.1546 11.1546 k = 0.5000 0.5000 0.2333 ( 12340 PWs) bands (ev): -13.7343 -13.7343 -8.9665 -8.9665 -8.8920 -8.8920 -8.8861 -8.8861 -3.3695 -3.3695 -3.2242 -3.2242 -2.6841 -2.6841 -2.6749 -2.6749 -2.6000 -2.6000 -2.3454 -2.3454 -1.2642 -1.2642 -1.2086 -1.2086 -0.5755 -0.5755 2.5807 2.5807 2.9061 2.9061 3.0207 3.0207 3.2899 3.2899 3.8056 3.8056 3.9904 3.9904 4.3967 4.3967 4.6377 4.6377 10.2397 10.2397 10.4552 10.4552 10.4884 10.4884 11.1655 11.1655 k = 0.5000 0.5000 0.2500 ( 12364 PWs) bands (ev): -13.7340 -13.7340 -8.9586 -8.9586 -8.8911 -8.8911 -8.8851 -8.8851 -3.3697 -3.3697 -3.2362 -3.2362 -2.6944 -2.6944 -2.6780 -2.6780 -2.6091 -2.6091 -2.3414 -2.3414 -1.2705 -1.2705 -1.2208 -1.2208 -0.6401 -0.6401 2.6114 2.6114 2.9139 2.9139 3.0077 3.0077 3.4064 3.4064 3.8480 3.8480 4.0349 4.0349 4.4019 4.4019 4.6402 4.6402 10.1730 10.1730 10.3818 10.3818 10.4259 10.4259 11.1896 11.1896 k = 0.5000 0.5000 0.2667 ( 12340 PWs) bands (ev): -13.7337 -13.7337 -8.9506 -8.9506 -8.8902 -8.8902 -8.8842 -8.8842 -3.3700 -3.3700 -3.2487 -3.2487 -2.7053 -2.7053 -2.6802 -2.6802 -2.6182 -2.6182 -2.3377 -2.3377 -1.2768 -1.2768 -1.2328 -1.2328 -0.7003 -0.7003 2.6420 2.6420 2.9157 2.9157 2.9957 2.9957 3.5272 3.5272 3.8894 3.8894 4.0785 4.0785 4.4078 4.4078 4.6429 4.6429 10.1059 10.1059 10.3092 10.3092 10.3587 10.3587 11.2246 11.2246 k = 0.5000 0.5000 0.2833 ( 12340 PWs) bands (ev): -13.7334 -13.7334 -8.9426 -8.9426 -8.8893 -8.8893 -8.8833 -8.8833 -3.3702 -3.3702 -3.2613 -3.2613 -2.7159 -2.7159 -2.6822 -2.6822 -2.6272 -2.6272 -2.3343 -2.3343 -1.2830 -1.2830 -1.2445 -1.2445 -0.7562 -0.7562 2.6722 2.6722 2.9147 2.9147 2.9850 2.9850 3.6476 3.6476 3.9298 3.9298 4.1207 4.1207 4.4147 4.4147 4.6459 4.6459 10.0394 10.0394 10.2381 10.2381 10.2890 10.2890 11.2684 11.2684 k = 0.5000 0.5000 0.3000 ( 12324 PWs) bands (ev): -13.7331 -13.7331 -8.9348 -8.9348 -8.8884 -8.8884 -8.8824 -8.8824 -3.3705 -3.3705 -3.2741 -3.2741 -2.7262 -2.7262 -2.6840 -2.6840 -2.6361 -2.6361 -2.3312 -2.3312 -1.2890 -1.2890 -1.2558 -1.2558 -0.8077 -0.8077 2.7017 2.7017 2.9127 2.9127 2.9753 2.9753 3.7647 3.7647 3.9689 3.9689 4.1612 4.1612 4.4227 4.4227 4.6492 4.6492 9.9741 9.9741 10.1693 10.1693 10.2187 10.2187 11.3196 11.3196 k = 0.5000 0.5000 0.3167 ( 12340 PWs) bands (ev): -13.7328 -13.7328 -8.9273 -8.9273 -8.8875 -8.8875 -8.8815 -8.8815 -3.3707 -3.3707 -3.2869 -3.2869 -2.7359 -2.7359 -2.6858 -2.6858 -2.6447 -2.6447 -2.3284 -2.3284 -1.2948 -1.2948 -1.2666 -1.2666 -0.8547 -0.8547 2.7302 2.7302 2.9103 2.9103 2.9666 2.9666 3.8754 3.8754 4.0075 4.0075 4.1997 4.1997 4.4323 4.4323 4.6527 4.6527 9.9109 9.9109 10.1033 10.1033 10.1494 10.1494 11.3772 11.3772 k = 0.5000 0.5000 0.3333 ( 12336 PWs) bands (ev): -13.7326 -13.7326 -8.9201 -8.9201 -8.8866 -8.8866 -8.8807 -8.8807 -3.3709 -3.3709 -3.2994 -3.2994 -2.7451 -2.7451 -2.6875 -2.6875 -2.6529 -2.6529 -2.3259 -2.3259 -1.3002 -1.3002 -1.2767 -1.2767 -0.8972 -0.8972 2.7573 2.7573 2.9078 2.9078 2.9590 2.9590 3.9740 3.9740 4.0491 4.0491 4.2358 4.2358 4.4439 4.4439 4.6566 4.6566 9.8502 9.8502 10.0409 10.0409 10.0824 10.0824 11.4353 11.4405 k = 0.5000 0.5000 0.3500 ( 12344 PWs) bands (ev): -13.7323 -13.7323 -8.9133 -8.9133 -8.8857 -8.8857 -8.8799 -8.8799 -3.3712 -3.3712 -3.3114 -3.3114 -2.7536 -2.7536 -2.6891 -2.6891 -2.6606 -2.6606 -2.3237 -2.3237 -1.3053 -1.3053 -1.2862 -1.2862 -0.9354 -0.9354 2.7828 2.7828 2.9055 2.9055 2.9523 2.9523 4.0425 4.0425 4.1092 4.1092 4.2692 4.2692 4.4584 4.4584 4.6607 4.6607 9.7928 9.7928 9.9825 9.9825 10.0185 10.0185 11.3787 11.3787 k = 0.5000 0.5000 0.3667 ( 12364 PWs) bands (ev): -13.7321 -13.7321 -8.9070 -8.9070 -8.8848 -8.8848 -8.8791 -8.8791 -3.3714 -3.3714 -3.3229 -3.3229 -2.7613 -2.7613 -2.6906 -2.6906 -2.6678 -2.6678 -2.3217 -2.3217 -1.3101 -1.3101 -1.2948 -1.2948 -0.9692 -0.9692 2.8063 2.8063 2.9034 2.9034 2.9465 2.9465 4.0805 4.0805 4.1855 4.1855 4.2995 4.2995 4.4770 4.4770 4.6650 4.6650 9.7393 9.7393 9.9287 9.9287 9.9588 9.9588 11.3273 11.3273 k = 0.5000 0.5000 0.3833 ( 12348 PWs) bands (ev): -13.7318 -13.7318 -8.9014 -8.9014 -8.8839 -8.8839 -8.8785 -8.8785 -3.3716 -3.3716 -3.3335 -3.3335 -2.7683 -2.7683 -2.6919 -2.6919 -2.6743 -2.6743 -2.3200 -2.3200 -1.3143 -1.3143 -1.3026 -1.3026 -0.9988 -0.9988 2.8275 2.8275 2.9016 2.9016 2.9417 2.9417 4.1078 4.1078 4.2553 4.2553 4.3266 4.3266 4.5015 4.5015 4.6695 4.6695 9.6902 9.6902 9.8800 9.8800 9.9042 9.9042 11.2813 11.2813 k = 0.5000 0.5000 0.4000 ( 12348 PWs) bands (ev): -13.7317 -13.7317 -8.8966 -8.8966 -8.8828 -8.8828 -8.8779 -8.8779 -3.3717 -3.3717 -3.3432 -3.3432 -2.7744 -2.7744 -2.6931 -2.6931 -2.6800 -2.6800 -2.3186 -2.3186 -1.3181 -1.3181 -1.3095 -1.3095 -1.0242 -1.0242 2.8462 2.8462 2.9000 2.9000 2.9378 2.9378 4.1298 4.1298 4.3105 4.3105 4.3501 4.3501 4.5329 4.5329 4.6741 4.6741 9.6461 9.6461 9.8368 9.8368 9.8552 9.8552 11.2409 11.2409 k = 0.5000 0.5000 0.4167 ( 12356 PWs) bands (ev): -13.7315 -13.7315 -8.8928 -8.8928 -8.8816 -8.8816 -8.8774 -8.8774 -3.3719 -3.3719 -3.3517 -3.3517 -2.7796 -2.7796 -2.6942 -2.6942 -2.6850 -2.6850 -2.3173 -2.3173 -1.3214 -1.3214 -1.3154 -1.3154 -1.0455 -1.0455 2.8621 2.8621 2.8987 2.8987 2.9349 2.9349 4.1477 4.1477 4.3503 4.3503 4.3700 4.3700 4.5698 4.5698 4.6785 4.6785 9.6075 9.6075 9.7996 9.7996 9.8127 9.8127 11.2064 11.2064 k = 0.5000 0.5000 0.4333 ( 12356 PWs) bands (ev): -13.7313 -13.7313 -8.8899 -8.8899 -8.8802 -8.8802 -8.8769 -8.8769 -3.3720 -3.3720 -3.3589 -3.3589 -2.7840 -2.7840 -2.6951 -2.6951 -2.6892 -2.6892 -2.3164 -2.3164 -1.3241 -1.3241 -1.3203 -1.3203 -1.0629 -1.0629 2.8750 2.8750 2.8977 2.8977 2.9330 2.9330 4.1619 4.1619 4.3772 4.3772 4.3863 4.3863 4.6079 4.6079 4.6826 4.6826 9.5750 9.5750 9.7686 9.7686 9.7772 9.7772 11.1779 11.1779 k = 0.5000 0.5000 0.4500 ( 12356 PWs) bands (ev): -13.7312 -13.7312 -8.8881 -8.8881 -8.8787 -8.8787 -8.8766 -8.8766 -3.3721 -3.3721 -3.3647 -3.3647 -2.7874 -2.7874 -2.6958 -2.6958 -2.6924 -2.6924 -2.3156 -2.3156 -1.3263 -1.3263 -1.3241 -1.3241 -1.0763 -1.0763 2.8846 2.8846 2.8969 2.8969 2.9320 2.9320 4.1727 4.1727 4.3950 4.3950 4.3988 4.3988 4.6421 4.6421 4.6861 4.6861 9.5491 9.5491 9.7442 9.7442 9.7491 9.7491 11.1556 11.1556 k = 0.5000 0.5000 0.4667 ( 12384 PWs) bands (ev): -13.7312 -13.7312 -8.8870 -8.8870 -8.8774 -8.8774 -8.8764 -8.8764 -3.3722 -3.3722 -3.3688 -3.3688 -2.7898 -2.7898 -2.6963 -2.6963 -2.6948 -2.6948 -2.3151 -2.3151 -1.3278 -1.3278 -1.3269 -1.3269 -1.0858 -1.0858 2.8911 2.8911 2.8963 2.8963 2.9318 2.9318 4.1802 4.1802 4.4064 4.4064 4.4077 4.4077 4.6687 4.6687 4.6888 4.6888 9.5302 9.5302 9.7266 9.7266 9.7288 9.7288 11.1396 11.1396 k = 0.5000 0.5000 0.4833 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8864 -8.8864 -8.8765 -8.8765 -8.8762 -8.8762 -3.3722 -3.3722 -3.3714 -3.3714 -2.7913 -2.7913 -2.6966 -2.6966 -2.6962 -2.6962 -2.3147 -2.3147 -1.3288 -1.3288 -1.3285 -1.3285 -1.0915 -1.0915 2.8947 2.8947 2.8960 2.8960 2.9320 2.9320 4.1847 4.1847 4.4127 4.4127 4.4130 4.4130 4.6854 4.6854 4.6905 4.6905 9.5187 9.5187 9.7160 9.7160 9.7165 9.7165 11.1299 11.1299 k = 0.5000 0.5000 0.5000 ( 12400 PWs) bands (ev): -13.7311 -13.7311 -8.8862 -8.8862 -8.8762 -8.8762 -8.8762 -8.8762 -3.3722 -3.3722 -3.3722 -3.3722 -2.7918 -2.7918 -2.6967 -2.6967 -2.6967 -2.6967 -2.3146 -2.3146 -1.3291 -1.3291 -1.3291 -1.3291 -1.0934 -1.0934 2.8959 2.8959 2.8959 2.8959 2.9322 2.9322 4.1861 4.1861 4.4148 4.4148 4.4148 4.4148 4.6911 4.6911 4.6911 4.6911 9.5149 9.5149 9.7124 9.7124 9.7124 9.7124 11.1267 11.1267 Writing output data file CsCdBr3.save init_run : 0.76s CPU 1.38s WALL ( 1 calls) electrons : 214.60s CPU 218.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.05s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 214.60s CPU 218.52s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.17s CPU 0.26s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 232 calls) cegterg : 198.12s CPU 199.82s WALL ( 374 calls) Called by sum_band: Called by *egterg: h_psi : 126.84s CPU 127.89s WALL ( 6290 calls) s_psi : 5.03s CPU 4.93s WALL ( 6290 calls) g_psi : 0.46s CPU 0.51s WALL ( 5684 calls) cdiaghg : 44.41s CPU 45.06s WALL ( 5916 calls) cegterg:over : 11.70s CPU 11.73s WALL ( 5684 calls) cegterg:upda : 12.32s CPU 12.39s WALL ( 5684 calls) cegterg:last : 4.65s CPU 4.71s WALL ( 882 calls) cdiaghg:chol : 2.53s CPU 2.61s WALL ( 5916 calls) cdiaghg:inve : 1.88s CPU 1.76s WALL ( 5916 calls) cdiaghg:para : 2.67s CPU 2.73s WALL ( 11832 calls) Called by h_psi: h_psi:vloc : 111.39s CPU 112.50s WALL ( 6290 calls) h_psi:vnl : 14.94s CPU 14.87s WALL ( 6290 calls) add_vuspsi : 7.78s CPU 7.77s WALL ( 6290 calls) General routines calbec : 7.15s CPU 7.08s WALL ( 6290 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 101.92s CPU 103.03s WALL ( 567680 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.22s CPU 0.40s WALL ( 464 calls) Parallel routines fft_scatter : 34.37s CPU 34.51s WALL ( 567703 calls) PWSCF : 3m57.80s CPU 4m31.62s WALL This run was terminated on: 15:56:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=