Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:59: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsIO3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 27 7 931 914 135 Max 28 28 8 936 928 142 Sum 2001 1993 561 67283 66299 10059 bravais-lattice index = 14 lattice parameter (alat) = 8.8099 a.u. unit-cell volume = 683.7752 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.809903 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 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= 263 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 2) = ( 0.0000000 0.0147059 -0.0000000), wk = 0.0038023 k( 3) = ( 0.0000000 0.0294118 -0.0000000), wk = 0.0038023 k( 4) = ( 0.0000000 0.0441177 -0.0000000), wk = 0.0038023 k( 5) = ( 0.0000000 0.0588235 -0.0000000), wk = 0.0038023 k( 6) = ( 0.0000000 0.0735294 -0.0000000), wk = 0.0038023 k( 7) = ( 0.0000000 0.0882353 -0.0000000), wk = 0.0038023 k( 8) = ( 0.0000000 0.1029412 -0.0000000), wk = 0.0038023 k( 9) = ( 0.0000000 0.1176471 -0.0000000), wk = 0.0038023 k( 10) = ( 0.0000000 0.1323529 -0.0000000), wk = 0.0038023 k( 11) = ( 0.0000000 0.1470588 -0.0000000), wk = 0.0038023 k( 12) = ( 0.0000000 0.1617647 -0.0000000), wk = 0.0038023 k( 13) = ( 0.0000000 0.1764706 -0.0000000), wk = 0.0038023 k( 14) = ( 0.0000000 0.1911765 -0.0000000), wk = 0.0038023 k( 15) = ( 0.0000000 0.2058823 -0.0000000), wk = 0.0038023 k( 16) = ( 0.0000000 0.2205882 -0.0000000), wk = 0.0038023 k( 17) = ( 0.0000000 0.2352941 -0.0000000), wk = 0.0038023 k( 18) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0038023 k( 19) = ( 0.0000000 0.2647059 -0.0000000), wk = 0.0038023 k( 20) = ( 0.0000000 0.2794118 -0.0000000), wk = 0.0038023 k( 21) = ( 0.0000000 0.2941177 -0.0000000), wk = 0.0038023 k( 22) = ( 0.0000000 0.3088235 -0.0000000), wk = 0.0038023 k( 23) = ( 0.0000000 0.3235294 -0.0000000), wk = 0.0038023 k( 24) = ( 0.0000000 0.3382353 -0.0000000), wk = 0.0038023 k( 25) = ( 0.0000000 0.3529412 -0.0000000), wk = 0.0038023 k( 26) = ( 0.0000000 0.3676471 -0.0000000), wk = 0.0038023 k( 27) = ( 0.0000000 0.3823529 -0.0000000), wk = 0.0038023 k( 28) = ( 0.0000000 0.3970588 -0.0000000), wk = 0.0038023 k( 29) = ( 0.0000000 0.4117647 -0.0000000), wk = 0.0038023 k( 30) = ( 0.0000000 0.4264706 -0.0000000), wk = 0.0038023 k( 31) = ( 0.0000000 0.4411765 -0.0000000), wk = 0.0038023 k( 32) = ( 0.0000000 0.4558823 -0.0000000), wk = 0.0038023 k( 33) = ( 0.0000000 0.4705882 -0.0000000), wk = 0.0038023 k( 34) = ( 0.0000000 0.4852941 -0.0000000), wk = 0.0038023 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038023 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038023 k( 37) = ( 0.0147059 0.5000000 -0.0000000), wk = 0.0038023 k( 38) = ( 0.0294118 0.5000000 -0.0000000), wk = 0.0038023 k( 39) = ( 0.0441177 0.5000000 -0.0000000), wk = 0.0038023 k( 40) = ( 0.0588235 0.5000000 -0.0000000), wk = 0.0038023 k( 41) = ( 0.0735294 0.5000000 -0.0000000), wk = 0.0038023 k( 42) = ( 0.0882353 0.5000000 -0.0000000), wk = 0.0038023 k( 43) = ( 0.1029412 0.5000000 -0.0000000), wk = 0.0038023 k( 44) = ( 0.1176471 0.5000000 -0.0000000), wk = 0.0038023 k( 45) = ( 0.1323529 0.5000000 -0.0000000), wk = 0.0038023 k( 46) = ( 0.1470588 0.5000000 -0.0000000), wk = 0.0038023 k( 47) = ( 0.1617647 0.5000000 -0.0000000), wk = 0.0038023 k( 48) = ( 0.1764706 0.5000000 -0.0000000), wk = 0.0038023 k( 49) = ( 0.1911765 0.5000000 -0.0000000), wk = 0.0038023 k( 50) = ( 0.2058823 0.5000000 -0.0000000), wk = 0.0038023 k( 51) = ( 0.2205882 0.5000000 -0.0000000), wk = 0.0038023 k( 52) = ( 0.2352941 0.5000000 -0.0000000), wk = 0.0038023 k( 53) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0038023 k( 54) = ( 0.2647059 0.5000000 -0.0000000), wk = 0.0038023 k( 55) = ( 0.2794118 0.5000000 -0.0000000), wk = 0.0038023 k( 56) = ( 0.2941177 0.5000000 -0.0000000), wk = 0.0038023 k( 57) = ( 0.3088235 0.5000000 -0.0000000), wk = 0.0038023 k( 58) = ( 0.3235294 0.5000000 -0.0000000), wk = 0.0038023 k( 59) = ( 0.3382353 0.5000000 -0.0000000), wk = 0.0038023 k( 60) = ( 0.3529412 0.5000000 -0.0000000), wk = 0.0038023 k( 61) = ( 0.3676471 0.5000000 -0.0000000), wk = 0.0038023 k( 62) = ( 0.3823529 0.5000000 -0.0000000), wk = 0.0038023 k( 63) = ( 0.3970588 0.5000000 -0.0000000), wk = 0.0038023 k( 64) = ( 0.4117647 0.5000000 -0.0000000), wk = 0.0038023 k( 65) = ( 0.4264706 0.5000000 -0.0000000), wk = 0.0038023 k( 66) = ( 0.4411765 0.5000000 -0.0000000), wk = 0.0038023 k( 67) = ( 0.4558823 0.5000000 -0.0000000), wk = 0.0038023 k( 68) = ( 0.4705882 0.5000000 -0.0000000), wk = 0.0038023 k( 69) = ( 0.4852941 0.5000000 -0.0000000), wk = 0.0038023 k( 70) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038023 k( 71) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038023 k( 72) = ( 0.4895833 0.4895833 -0.0000000), wk = 0.0038023 k( 73) = ( 0.4791667 0.4791667 -0.0000000), wk = 0.0038023 k( 74) = ( 0.4687500 0.4687500 -0.0000000), wk = 0.0038023 k( 75) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0038023 k( 76) = ( 0.4479167 0.4479167 -0.0000000), wk = 0.0038023 k( 77) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0038023 k( 78) = ( 0.4270833 0.4270833 -0.0000000), wk = 0.0038023 k( 79) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0038023 k( 80) = ( 0.4062500 0.4062500 -0.0000000), wk = 0.0038023 k( 81) = ( 0.3958333 0.3958333 -0.0000000), wk = 0.0038023 k( 82) = ( 0.3854167 0.3854167 -0.0000000), wk = 0.0038023 k( 83) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0038023 k( 84) = ( 0.3645833 0.3645833 -0.0000000), wk = 0.0038023 k( 85) = ( 0.3541667 0.3541667 -0.0000000), wk = 0.0038023 k( 86) = ( 0.3437500 0.3437500 -0.0000000), wk = 0.0038023 k( 87) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0038023 k( 88) = ( 0.3229167 0.3229167 -0.0000000), wk = 0.0038023 k( 89) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0038023 k( 90) = ( 0.3020833 0.3020833 -0.0000000), wk = 0.0038023 k( 91) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0038023 k( 92) = ( 0.2812500 0.2812500 -0.0000000), wk = 0.0038023 k( 93) = ( 0.2708333 0.2708333 -0.0000000), wk = 0.0038023 k( 94) = ( 0.2604167 0.2604167 -0.0000000), wk = 0.0038023 k( 95) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0038023 k( 96) = ( 0.2395833 0.2395833 -0.0000000), wk = 0.0038023 k( 97) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0038023 k( 98) = ( 0.2187500 0.2187500 -0.0000000), wk = 0.0038023 k( 99) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0038023 k( 100) = ( 0.1979167 0.1979167 -0.0000000), wk = 0.0038023 k( 101) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0038023 k( 102) = ( 0.1770833 0.1770833 -0.0000000), wk = 0.0038023 k( 103) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0038023 k( 104) = ( 0.1562500 0.1562500 -0.0000000), wk = 0.0038023 k( 105) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0038023 k( 106) = ( 0.1354167 0.1354167 -0.0000000), wk = 0.0038023 k( 107) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0038023 k( 108) = ( 0.1145833 0.1145833 -0.0000000), wk = 0.0038023 k( 109) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0038023 k( 110) = ( 0.0937500 0.0937500 -0.0000000), wk = 0.0038023 k( 111) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0038023 k( 112) = ( 0.0729167 0.0729167 -0.0000000), wk = 0.0038023 k( 113) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0038023 k( 114) = ( 0.0520833 0.0520833 -0.0000000), wk = 0.0038023 k( 115) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0038023 k( 116) = ( 0.0312500 0.0312500 -0.0000000), wk = 0.0038023 k( 117) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0038023 k( 118) = ( 0.0104167 0.0104167 -0.0000000), wk = 0.0038023 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 121) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0038023 k( 122) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0038023 k( 123) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0038023 k( 124) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0038023 k( 125) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0038023 k( 126) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0038023 k( 127) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0038023 k( 128) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0038023 k( 129) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0038023 k( 130) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0038023 k( 131) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0038023 k( 132) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0038023 k( 133) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0038023 k( 134) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0038023 k( 135) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0038023 k( 136) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0038023 k( 137) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0038023 k( 138) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0038023 k( 139) = ( 0.1610169 0.1610169 0.1610169), wk = 0.0038023 k( 140) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0038023 k( 141) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0038023 k( 142) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0038023 k( 143) = ( 0.1949153 0.1949152 0.1949152), wk = 0.0038023 k( 144) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0038023 k( 145) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0038023 k( 146) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0038023 k( 147) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0038023 k( 148) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0038023 k( 149) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0038023 k( 150) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0038023 k( 151) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0038023 k( 152) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0038023 k( 153) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0038023 k( 154) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0038023 k( 155) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0038023 k( 156) = ( 0.3050848 0.3050847 0.3050847), wk = 0.0038023 k( 157) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0038023 k( 158) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0038023 k( 159) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0038023 k( 160) = ( 0.3389831 0.3389830 0.3389830), wk = 0.0038023 k( 161) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0038023 k( 162) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0038023 k( 163) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0038023 k( 164) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0038023 k( 165) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0038023 k( 166) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0038023 k( 167) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0038023 k( 168) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0038023 k( 169) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0038023 k( 170) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0038023 k( 171) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0038023 k( 172) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0038023 k( 173) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0038023 k( 174) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0038023 k( 175) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0038023 k( 176) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0038023 k( 177) = ( 0.4830508 0.4830508 0.4830508), wk = 0.0038023 k( 178) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0038023 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 k( 181) = ( 0.4895833 0.5000000 0.4895833), wk = 0.0038023 k( 182) = ( 0.4791667 0.5000000 0.4791667), wk = 0.0038023 k( 183) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0038023 k( 184) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0038023 k( 185) = ( 0.4479167 0.5000000 0.4479167), wk = 0.0038023 k( 186) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0038023 k( 187) = ( 0.4270833 0.5000000 0.4270833), wk = 0.0038023 k( 188) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0038023 k( 189) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0038023 k( 190) = ( 0.3958333 0.5000000 0.3958333), wk = 0.0038023 k( 191) = ( 0.3854167 0.5000000 0.3854167), wk = 0.0038023 k( 192) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0038023 k( 193) = ( 0.3645833 0.5000000 0.3645833), wk = 0.0038023 k( 194) = ( 0.3541667 0.5000000 0.3541667), wk = 0.0038023 k( 195) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0038023 k( 196) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0038023 k( 197) = ( 0.3229167 0.5000000 0.3229167), wk = 0.0038023 k( 198) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0038023 k( 199) = ( 0.3020833 0.5000000 0.3020833), wk = 0.0038023 k( 200) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0038023 k( 201) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0038023 k( 202) = ( 0.2708333 0.5000000 0.2708333), wk = 0.0038023 k( 203) = ( 0.2604167 0.5000000 0.2604167), wk = 0.0038023 k( 204) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0038023 k( 205) = ( 0.2395833 0.5000000 0.2395833), wk = 0.0038023 k( 206) = ( 0.2291667 0.5000000 0.2291667), wk = 0.0038023 k( 207) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0038023 k( 208) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0038023 k( 209) = ( 0.1979167 0.5000000 0.1979167), wk = 0.0038023 k( 210) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0038023 k( 211) = ( 0.1770833 0.5000000 0.1770833), wk = 0.0038023 k( 212) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0038023 k( 213) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0038023 k( 214) = ( 0.1458333 0.5000000 0.1458333), wk = 0.0038023 k( 215) = ( 0.1354167 0.5000000 0.1354167), wk = 0.0038023 k( 216) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0038023 k( 217) = ( 0.1145833 0.5000000 0.1145833), wk = 0.0038023 k( 218) = ( 0.1041667 0.5000000 0.1041667), wk = 0.0038023 k( 219) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0038023 k( 220) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0038023 k( 221) = ( 0.0729167 0.5000000 0.0729167), wk = 0.0038023 k( 222) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0038023 k( 223) = ( 0.0520833 0.5000000 0.0520833), wk = 0.0038023 k( 224) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0038023 k( 225) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0038023 k( 226) = ( 0.0208333 0.5000000 0.0208333), wk = 0.0038023 k( 227) = ( 0.0104167 0.5000000 0.0104167), wk = 0.0038023 k( 228) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038023 k( 229) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038023 k( 230) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038023 k( 231) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038023 k( 232) = ( 0.5000000 0.5000000 0.0441176), wk = 0.0038023 k( 233) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038023 k( 234) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038023 k( 235) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038023 k( 236) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038023 k( 237) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038023 k( 238) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038023 k( 239) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038023 k( 240) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038023 k( 241) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038023 k( 242) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038023 k( 243) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038023 k( 244) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038023 k( 245) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038023 k( 246) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038023 k( 247) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038023 k( 248) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038023 k( 249) = ( 0.5000000 0.5000000 0.2941176), wk = 0.0038023 k( 250) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038023 k( 251) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038023 k( 252) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038023 k( 253) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038023 k( 254) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038023 k( 255) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038023 k( 256) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038023 k( 257) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038023 k( 258) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038023 k( 259) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038023 k( 260) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038023 k( 261) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038023 k( 262) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038023 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 2) = ( 0.0000000 0.0147059 0.0000000), wk = 0.0038023 k( 3) = ( 0.0000000 0.0294118 0.0000000), wk = 0.0038023 k( 4) = ( 0.0000000 0.0441177 0.0000000), wk = 0.0038023 k( 5) = ( 0.0000000 0.0588235 0.0000000), wk = 0.0038023 k( 6) = ( 0.0000000 0.0735294 0.0000000), wk = 0.0038023 k( 7) = ( 0.0000000 0.0882353 0.0000000), wk = 0.0038023 k( 8) = ( 0.0000000 0.1029412 0.0000000), wk = 0.0038023 k( 9) = ( 0.0000000 0.1176471 0.0000000), wk = 0.0038023 k( 10) = ( 0.0000000 0.1323529 0.0000000), wk = 0.0038023 k( 11) = ( 0.0000000 0.1470588 0.0000000), wk = 0.0038023 k( 12) = ( 0.0000000 0.1617647 0.0000000), wk = 0.0038023 k( 13) = ( 0.0000000 0.1764706 0.0000000), wk = 0.0038023 k( 14) = ( 0.0000000 0.1911765 0.0000000), wk = 0.0038023 k( 15) = ( 0.0000000 0.2058823 0.0000000), wk = 0.0038023 k( 16) = ( 0.0000000 0.2205882 0.0000000), wk = 0.0038023 k( 17) = ( 0.0000000 0.2352941 0.0000000), wk = 0.0038023 k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0038023 k( 19) = ( 0.0000000 0.2647059 0.0000000), wk = 0.0038023 k( 20) = ( 0.0000000 0.2794118 0.0000000), wk = 0.0038023 k( 21) = ( 0.0000000 0.2941177 0.0000000), wk = 0.0038023 k( 22) = ( 0.0000000 0.3088235 0.0000000), wk = 0.0038023 k( 23) = ( 0.0000000 0.3235294 0.0000000), wk = 0.0038023 k( 24) = ( 0.0000000 0.3382353 0.0000000), wk = 0.0038023 k( 25) = ( 0.0000000 0.3529412 0.0000000), wk = 0.0038023 k( 26) = ( 0.0000000 0.3676471 0.0000000), wk = 0.0038023 k( 27) = ( 0.0000000 0.3823529 0.0000000), wk = 0.0038023 k( 28) = ( 0.0000000 0.3970588 0.0000000), wk = 0.0038023 k( 29) = ( 0.0000000 0.4117647 0.0000000), wk = 0.0038023 k( 30) = ( 0.0000000 0.4264706 0.0000000), wk = 0.0038023 k( 31) = ( 0.0000000 0.4411765 0.0000000), wk = 0.0038023 k( 32) = ( 0.0000000 0.4558823 0.0000000), wk = 0.0038023 k( 33) = ( 0.0000000 0.4705882 0.0000000), wk = 0.0038023 k( 34) = ( 0.0000000 0.4852941 0.0000000), wk = 0.0038023 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038023 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038023 k( 37) = ( 0.0147059 0.5000000 0.0000000), wk = 0.0038023 k( 38) = ( 0.0294118 0.5000000 0.0000000), wk = 0.0038023 k( 39) = ( 0.0441177 0.5000000 0.0000000), wk = 0.0038023 k( 40) = ( 0.0588235 0.5000000 0.0000000), wk = 0.0038023 k( 41) = ( 0.0735294 0.5000000 0.0000000), wk = 0.0038023 k( 42) = ( 0.0882353 0.5000000 0.0000000), wk = 0.0038023 k( 43) = ( 0.1029412 0.5000000 0.0000000), wk = 0.0038023 k( 44) = ( 0.1176471 0.5000000 0.0000000), wk = 0.0038023 k( 45) = ( 0.1323529 0.5000000 0.0000000), wk = 0.0038023 k( 46) = ( 0.1470588 0.5000000 0.0000000), wk = 0.0038023 k( 47) = ( 0.1617647 0.5000000 0.0000000), wk = 0.0038023 k( 48) = ( 0.1764706 0.5000000 0.0000000), wk = 0.0038023 k( 49) = ( 0.1911765 0.5000000 0.0000000), wk = 0.0038023 k( 50) = ( 0.2058823 0.5000000 0.0000000), wk = 0.0038023 k( 51) = ( 0.2205882 0.5000000 0.0000000), wk = 0.0038023 k( 52) = ( 0.2352941 0.5000000 0.0000000), wk = 0.0038023 k( 53) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0038023 k( 54) = ( 0.2647059 0.5000000 0.0000000), wk = 0.0038023 k( 55) = ( 0.2794118 0.5000000 -0.0000000), wk = 0.0038023 k( 56) = ( 0.2941177 0.5000000 -0.0000000), wk = 0.0038023 k( 57) = ( 0.3088235 0.5000000 0.0000000), wk = 0.0038023 k( 58) = ( 0.3235294 0.5000000 0.0000000), wk = 0.0038023 k( 59) = ( 0.3382353 0.5000000 0.0000000), wk = 0.0038023 k( 60) = ( 0.3529412 0.5000000 0.0000000), wk = 0.0038023 k( 61) = ( 0.3676471 0.5000000 0.0000000), wk = 0.0038023 k( 62) = ( 0.3823529 0.5000000 0.0000000), wk = 0.0038023 k( 63) = ( 0.3970588 0.5000000 0.0000000), wk = 0.0038023 k( 64) = ( 0.4117647 0.5000000 0.0000000), wk = 0.0038023 k( 65) = ( 0.4264706 0.5000000 0.0000000), wk = 0.0038023 k( 66) = ( 0.4411765 0.5000000 0.0000000), wk = 0.0038023 k( 67) = ( 0.4558823 0.5000000 0.0000000), wk = 0.0038023 k( 68) = ( 0.4705882 0.5000000 0.0000000), wk = 0.0038023 k( 69) = ( 0.4852941 0.5000000 0.0000000), wk = 0.0038023 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038023 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038023 k( 72) = ( 0.4895833 0.4895833 0.0000000), wk = 0.0038023 k( 73) = ( 0.4791667 0.4791667 0.0000000), wk = 0.0038023 k( 74) = ( 0.4687500 0.4687500 0.0000000), wk = 0.0038023 k( 75) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0038023 k( 76) = ( 0.4479167 0.4479167 0.0000000), wk = 0.0038023 k( 77) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0038023 k( 78) = ( 0.4270833 0.4270833 0.0000000), wk = 0.0038023 k( 79) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0038023 k( 80) = ( 0.4062500 0.4062500 0.0000000), wk = 0.0038023 k( 81) = ( 0.3958333 0.3958333 0.0000000), wk = 0.0038023 k( 82) = ( 0.3854167 0.3854167 0.0000000), wk = 0.0038023 k( 83) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0038023 k( 84) = ( 0.3645833 0.3645833 0.0000000), wk = 0.0038023 k( 85) = ( 0.3541667 0.3541667 0.0000000), wk = 0.0038023 k( 86) = ( 0.3437500 0.3437500 0.0000000), wk = 0.0038023 k( 87) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0038023 k( 88) = ( 0.3229167 0.3229167 0.0000000), wk = 0.0038023 k( 89) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0038023 k( 90) = ( 0.3020833 0.3020833 0.0000000), wk = 0.0038023 k( 91) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0038023 k( 92) = ( 0.2812500 0.2812500 0.0000000), wk = 0.0038023 k( 93) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0038023 k( 94) = ( 0.2604167 0.2604167 0.0000000), wk = 0.0038023 k( 95) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0038023 k( 96) = ( 0.2395833 0.2395833 0.0000000), wk = 0.0038023 k( 97) = ( 0.2291667 0.2291667 0.0000000), wk = 0.0038023 k( 98) = ( 0.2187500 0.2187500 0.0000000), wk = 0.0038023 k( 99) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0038023 k( 100) = ( 0.1979167 0.1979167 0.0000000), wk = 0.0038023 k( 101) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0038023 k( 102) = ( 0.1770833 0.1770833 0.0000000), wk = 0.0038023 k( 103) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0038023 k( 104) = ( 0.1562500 0.1562500 0.0000000), wk = 0.0038023 k( 105) = ( 0.1458333 0.1458333 0.0000000), wk = 0.0038023 k( 106) = ( 0.1354167 0.1354167 0.0000000), wk = 0.0038023 k( 107) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0038023 k( 108) = ( 0.1145833 0.1145833 0.0000000), wk = 0.0038023 k( 109) = ( 0.1041667 0.1041667 0.0000000), wk = 0.0038023 k( 110) = ( 0.0937500 0.0937500 0.0000000), wk = 0.0038023 k( 111) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0038023 k( 112) = ( 0.0729167 0.0729167 0.0000000), wk = 0.0038023 k( 113) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0038023 k( 114) = ( 0.0520833 0.0520833 0.0000000), wk = 0.0038023 k( 115) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0038023 k( 116) = ( 0.0312500 0.0312500 0.0000000), wk = 0.0038023 k( 117) = ( 0.0208333 0.0208333 0.0000000), wk = 0.0038023 k( 118) = ( 0.0104167 0.0104167 0.0000000), wk = 0.0038023 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038023 k( 121) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0038023 k( 122) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0038023 k( 123) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0038023 k( 124) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0038023 k( 125) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0038023 k( 126) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0038023 k( 127) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0038023 k( 128) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0038023 k( 129) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0038023 k( 130) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0038023 k( 131) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0038023 k( 132) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0038023 k( 133) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0038023 k( 134) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0038023 k( 135) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0038023 k( 136) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0038023 k( 137) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0038023 k( 138) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0038023 k( 139) = ( 0.1610169 0.1610169 0.1610169), wk = 0.0038023 k( 140) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0038023 k( 141) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0038023 k( 142) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0038023 k( 143) = ( 0.1949153 0.1949153 0.1949153), wk = 0.0038023 k( 144) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0038023 k( 145) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0038023 k( 146) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0038023 k( 147) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0038023 k( 148) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0038023 k( 149) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0038023 k( 150) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0038023 k( 151) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0038023 k( 152) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0038023 k( 153) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0038023 k( 154) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0038023 k( 155) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0038023 k( 156) = ( 0.3050848 0.3050848 0.3050848), wk = 0.0038023 k( 157) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0038023 k( 158) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0038023 k( 159) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0038023 k( 160) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0038023 k( 161) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0038023 k( 162) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0038023 k( 163) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0038023 k( 164) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0038023 k( 165) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0038023 k( 166) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0038023 k( 167) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0038023 k( 168) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0038023 k( 169) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0038023 k( 170) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0038023 k( 171) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0038023 k( 172) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0038023 k( 173) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0038023 k( 174) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0038023 k( 175) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0038023 k( 176) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0038023 k( 177) = ( 0.4830508 0.4830508 0.4830508), wk = 0.0038023 k( 178) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0038023 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 k( 181) = ( 0.4895833 0.5000000 0.4895833), wk = 0.0038023 k( 182) = ( 0.4791667 0.5000000 0.4791667), wk = 0.0038023 k( 183) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0038023 k( 184) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0038023 k( 185) = ( 0.4479167 0.5000000 0.4479167), wk = 0.0038023 k( 186) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0038023 k( 187) = ( 0.4270833 0.5000000 0.4270833), wk = 0.0038023 k( 188) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0038023 k( 189) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0038023 k( 190) = ( 0.3958333 0.5000000 0.3958333), wk = 0.0038023 k( 191) = ( 0.3854167 0.5000000 0.3854167), wk = 0.0038023 k( 192) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0038023 k( 193) = ( 0.3645833 0.5000000 0.3645833), wk = 0.0038023 k( 194) = ( 0.3541667 0.5000000 0.3541667), wk = 0.0038023 k( 195) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0038023 k( 196) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0038023 k( 197) = ( 0.3229167 0.5000000 0.3229167), wk = 0.0038023 k( 198) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0038023 k( 199) = ( 0.3020833 0.5000000 0.3020833), wk = 0.0038023 k( 200) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0038023 k( 201) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0038023 k( 202) = ( 0.2708333 0.5000000 0.2708333), wk = 0.0038023 k( 203) = ( 0.2604167 0.5000000 0.2604167), wk = 0.0038023 k( 204) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0038023 k( 205) = ( 0.2395833 0.5000000 0.2395833), wk = 0.0038023 k( 206) = ( 0.2291667 0.5000000 0.2291667), wk = 0.0038023 k( 207) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0038023 k( 208) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0038023 k( 209) = ( 0.1979167 0.5000000 0.1979167), wk = 0.0038023 k( 210) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0038023 k( 211) = ( 0.1770833 0.5000000 0.1770833), wk = 0.0038023 k( 212) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0038023 k( 213) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0038023 k( 214) = ( 0.1458333 0.5000000 0.1458333), wk = 0.0038023 k( 215) = ( 0.1354167 0.5000000 0.1354167), wk = 0.0038023 k( 216) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0038023 k( 217) = ( 0.1145833 0.5000000 0.1145833), wk = 0.0038023 k( 218) = ( 0.1041667 0.5000000 0.1041667), wk = 0.0038023 k( 219) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0038023 k( 220) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0038023 k( 221) = ( 0.0729167 0.5000000 0.0729167), wk = 0.0038023 k( 222) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0038023 k( 223) = ( 0.0520833 0.5000000 0.0520833), wk = 0.0038023 k( 224) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0038023 k( 225) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0038023 k( 226) = ( 0.0208333 0.5000000 0.0208333), wk = 0.0038023 k( 227) = ( 0.0104167 0.5000000 0.0104167), wk = 0.0038023 k( 228) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038023 k( 229) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038023 k( 230) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038023 k( 231) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038023 k( 232) = ( 0.5000000 0.5000000 0.0441177), wk = 0.0038023 k( 233) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038023 k( 234) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038023 k( 235) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038023 k( 236) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038023 k( 237) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038023 k( 238) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038023 k( 239) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038023 k( 240) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038023 k( 241) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038023 k( 242) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038023 k( 243) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038023 k( 244) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038023 k( 245) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038023 k( 246) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038023 k( 247) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038023 k( 248) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038023 k( 249) = ( 0.5000000 0.5000000 0.2941177), wk = 0.0038023 k( 250) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038023 k( 251) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038023 k( 252) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038023 k( 253) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038023 k( 254) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038023 k( 255) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038023 k( 256) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038023 k( 257) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038023 k( 258) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038023 k( 259) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038023 k( 260) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038023 k( 261) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038023 k( 262) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038023 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038023 Dense grid: 67283 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 66299 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 246, 42) NL pseudopotentials 0.26 Mb ( 123, 138) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 936) G-vector shells 0.00 Mb ( 284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 246, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.18 Mb ( 138, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CsIO3.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 6.1 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.4 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 10.6 secs Computing kpt #: 5 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.9 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 15.2 secs Computing kpt #: 7 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 17.4 secs Computing kpt #: 8 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 19.6 secs Computing kpt #: 9 total cpu time spent up to now is 21.5 secs Computing kpt #: 10 total cpu time spent up to now is 23.3 secs Computing kpt #: 11 total cpu time spent up to now is 25.1 secs Computing kpt #: 12 total cpu time spent up to now is 26.8 secs Computing kpt #: 13 total cpu time spent up to now is 28.8 secs Computing kpt #: 14 total cpu time spent up to now is 30.6 secs Computing kpt #: 15 total cpu time spent up to now is 32.7 secs Computing kpt #: 16 total cpu time spent up to now is 34.5 secs Computing kpt #: 17 total cpu time spent up to now is 36.1 secs Computing kpt #: 18 total cpu time spent up to now is 37.7 secs Computing kpt #: 19 total cpu time spent up to now is 39.2 secs Computing kpt #: 20 total cpu time spent up to now is 40.9 secs Computing kpt #: 21 total cpu time spent up to now is 42.5 secs Computing kpt #: 22 total cpu time spent up to now is 44.0 secs Computing kpt #: 23 total cpu time spent up to now is 45.4 secs Computing kpt #: 24 total cpu time spent up to now is 47.0 secs Computing kpt #: 25 total cpu time spent up to now is 48.3 secs Computing kpt #: 26 total cpu time spent up to now is 49.6 secs Computing kpt #: 27 total cpu time spent up to now is 50.9 secs Computing kpt #: 28 total cpu time spent up to now is 52.3 secs Computing kpt #: 29 total cpu time spent up to now is 53.7 secs Computing kpt #: 30 total cpu time spent up to now is 55.0 secs Computing kpt #: 31 total cpu time spent up to now is 56.3 secs Computing kpt #: 32 total cpu time spent up to now is 57.6 secs Computing kpt #: 33 total cpu time spent up to now is 58.8 secs Computing kpt #: 34 total cpu time spent up to now is 60.1 secs Computing kpt #: 35 total cpu time spent up to now is 61.5 secs Computing kpt #: 36 total cpu time spent up to now is 63.0 secs Computing kpt #: 37 total cpu time spent up to now is 64.3 secs Computing kpt #: 38 total cpu time spent up to now is 65.7 secs Computing kpt #: 39 total cpu time spent up to now is 67.1 secs Computing kpt #: 40 total cpu time spent up to now is 68.5 secs Computing kpt #: 41 total cpu time spent up to now is 69.8 secs Computing kpt #: 42 total cpu time spent up to now is 71.1 secs Computing kpt #: 43 total cpu time spent up to now is 72.5 secs Computing kpt #: 44 total cpu time spent up to now is 73.8 secs Computing kpt #: 45 total cpu time spent up to now is 75.3 secs Computing kpt #: 46 total cpu time spent up to now is 76.6 secs Computing kpt #: 47 total cpu time spent up to now is 78.0 secs Computing kpt #: 48 total cpu time spent up to now is 79.3 secs Computing kpt #: 49 total cpu time spent up to now is 80.5 secs Computing kpt #: 50 total cpu time spent up to now is 81.8 secs Computing kpt #: 51 total cpu time spent up to now is 83.0 secs Computing kpt #: 52 total cpu time spent up to now is 84.3 secs Computing kpt #: 53 total cpu time spent up to now is 85.5 secs Computing kpt #: 54 total cpu time spent up to now is 86.7 secs Computing kpt #: 55 total cpu time spent up to now is 88.1 secs Computing kpt #: 56 total cpu time spent up to now is 89.4 secs Computing kpt #: 57 total cpu time spent up to now is 90.7 secs Computing kpt #: 58 total cpu time spent up to now is 92.5 secs Computing kpt #: 59 total cpu time spent up to now is 93.9 secs Computing kpt #: 60 total cpu time spent up to now is 95.7 secs Computing kpt #: 61 total cpu time spent up to now is 97.3 secs Computing kpt #: 62 total cpu time spent up to now is 99.3 secs Computing kpt #: 63 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 101.6 secs Computing kpt #: 64 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 103.7 secs Computing kpt #: 65 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 106.0 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.2 secs Computing kpt #: 67 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 110.4 secs Computing kpt #: 68 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 112.5 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.7 secs Computing kpt #: 70 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 116.9 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 119.1 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 121.3 secs Computing kpt #: 73 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 123.6 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.8 secs Computing kpt #: 75 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.0 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 130.3 secs Computing kpt #: 77 total cpu time spent up to now is 132.3 secs Computing kpt #: 78 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 134.5 secs Computing kpt #: 79 total cpu time spent up to now is 136.4 secs Computing kpt #: 80 total cpu time spent up to now is 138.3 secs Computing kpt #: 81 total cpu time spent up to now is 139.8 secs Computing kpt #: 82 total cpu time spent up to now is 141.3 secs Computing kpt #: 83 total cpu time spent up to now is 142.8 secs Computing kpt #: 84 total cpu time spent up to now is 144.0 secs Computing kpt #: 85 total cpu time spent up to now is 145.3 secs Computing kpt #: 86 total cpu time spent up to now is 146.7 secs Computing kpt #: 87 total cpu time spent up to now is 148.0 secs Computing kpt #: 88 total cpu time spent up to now is 149.3 secs Computing kpt #: 89 total cpu time spent up to now is 150.5 secs Computing kpt #: 90 total cpu time spent up to now is 151.7 secs Computing kpt #: 91 total cpu time spent up to now is 153.1 secs Computing kpt #: 92 total cpu time spent up to now is 154.3 secs Computing kpt #: 93 total cpu time spent up to now is 155.6 secs Computing kpt #: 94 total cpu time spent up to now is 157.0 secs Computing kpt #: 95 total cpu time spent up to now is 158.4 secs Computing kpt #: 96 total cpu time spent up to now is 159.9 secs Computing kpt #: 97 total cpu time spent up to now is 161.7 secs Computing kpt #: 98 total cpu time spent up to now is 163.2 secs Computing kpt #: 99 total cpu time spent up to now is 164.6 secs Computing kpt #: 100 total cpu time spent up to now is 166.1 secs Computing kpt #: 101 total cpu time spent up to now is 167.9 secs Computing kpt #: 102 total cpu time spent up to now is 169.7 secs Computing kpt #: 103 total cpu time spent up to now is 171.5 secs Computing kpt #: 104 total cpu time spent up to now is 173.5 secs Computing kpt #: 105 total cpu time spent up to now is 175.6 secs Computing kpt #: 106 total cpu time spent up to now is 177.6 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.8 secs Computing kpt #: 108 total cpu time spent up to now is 182.0 secs Computing kpt #: 109 total cpu time spent up to now is 184.1 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 186.4 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 188.9 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.5 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 194.0 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 196.3 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.6 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.9 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.2 secs Computing kpt #: 118 total cpu time spent up to now is 204.9 secs Computing kpt #: 119 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 207.1 secs Computing kpt #: 120 total cpu time spent up to now is 208.9 secs Computing kpt #: 121 total cpu time spent up to now is 210.7 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 213.0 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 215.2 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.5 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 219.8 secs Computing kpt #: 126 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 222.1 secs Computing kpt #: 127 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 224.3 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 226.6 secs Computing kpt #: 129 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 228.9 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 231.2 secs Computing kpt #: 131 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 233.5 secs Computing kpt #: 132 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 235.7 secs Computing kpt #: 133 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 238.0 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 240.3 secs Computing kpt #: 135 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 242.6 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 244.8 secs Computing kpt #: 137 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 247.1 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 249.4 secs Computing kpt #: 139 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 251.6 secs Computing kpt #: 140 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 253.9 secs Computing kpt #: 141 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 256.2 secs Computing kpt #: 142 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 258.4 secs Computing kpt #: 143 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 260.7 secs Computing kpt #: 144 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 263.0 secs Computing kpt #: 145 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 265.3 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 267.6 secs Computing kpt #: 147 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 269.9 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 272.2 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 274.5 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 276.8 secs Computing kpt #: 151 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 279.1 secs Computing kpt #: 152 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 281.4 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 283.6 secs Computing kpt #: 154 total cpu time spent up to now is 285.8 secs Computing kpt #: 155 total cpu time spent up to now is 287.9 secs Computing kpt #: 156 total cpu time spent up to now is 290.1 secs Computing kpt #: 157 total cpu time spent up to now is 291.6 secs Computing kpt #: 158 total cpu time spent up to now is 293.0 secs Computing kpt #: 159 total cpu time spent up to now is 294.3 secs Computing kpt #: 160 total cpu time spent up to now is 295.4 secs Computing kpt #: 161 total cpu time spent up to now is 296.6 secs Computing kpt #: 162 total cpu time spent up to now is 297.7 secs Computing kpt #: 163 total cpu time spent up to now is 298.8 secs Computing kpt #: 164 total cpu time spent up to now is 299.9 secs Computing kpt #: 165 total cpu time spent up to now is 301.1 secs Computing kpt #: 166 total cpu time spent up to now is 302.1 secs Computing kpt #: 167 total cpu time spent up to now is 303.3 secs Computing kpt #: 168 total cpu time spent up to now is 304.5 secs Computing kpt #: 169 total cpu time spent up to now is 305.6 secs Computing kpt #: 170 total cpu time spent up to now is 306.8 secs Computing kpt #: 171 total cpu time spent up to now is 308.1 secs Computing kpt #: 172 total cpu time spent up to now is 309.4 secs Computing kpt #: 173 total cpu time spent up to now is 310.8 secs Computing kpt #: 174 total cpu time spent up to now is 312.2 secs Computing kpt #: 175 total cpu time spent up to now is 313.6 secs Computing kpt #: 176 total cpu time spent up to now is 315.0 secs Computing kpt #: 177 total cpu time spent up to now is 316.5 secs Computing kpt #: 178 total cpu time spent up to now is 317.7 secs Computing kpt #: 179 total cpu time spent up to now is 319.1 secs Computing kpt #: 180 total cpu time spent up to now is 321.2 secs Computing kpt #: 181 total cpu time spent up to now is 322.7 secs Computing kpt #: 182 total cpu time spent up to now is 324.2 secs Computing kpt #: 183 total cpu time spent up to now is 325.6 secs Computing kpt #: 184 total cpu time spent up to now is 327.0 secs Computing kpt #: 185 total cpu time spent up to now is 328.4 secs Computing kpt #: 186 total cpu time spent up to now is 329.8 secs Computing kpt #: 187 total cpu time spent up to now is 331.2 secs Computing kpt #: 188 total cpu time spent up to now is 332.5 secs Computing kpt #: 189 total cpu time spent up to now is 333.9 secs Computing kpt #: 190 total cpu time spent up to now is 335.2 secs Computing kpt #: 191 total cpu time spent up to now is 336.5 secs Computing kpt #: 192 total cpu time spent up to now is 337.7 secs Computing kpt #: 193 total cpu time spent up to now is 338.8 secs Computing kpt #: 194 total cpu time spent up to now is 340.0 secs Computing kpt #: 195 total cpu time spent up to now is 341.1 secs Computing kpt #: 196 total cpu time spent up to now is 342.2 secs Computing kpt #: 197 total cpu time spent up to now is 343.4 secs Computing kpt #: 198 total cpu time spent up to now is 344.5 secs Computing kpt #: 199 total cpu time spent up to now is 345.7 secs Computing kpt #: 200 total cpu time spent up to now is 346.6 secs Computing kpt #: 201 total cpu time spent up to now is 347.6 secs Computing kpt #: 202 total cpu time spent up to now is 348.6 secs Computing kpt #: 203 total cpu time spent up to now is 349.6 secs Computing kpt #: 204 total cpu time spent up to now is 350.6 secs Computing kpt #: 205 total cpu time spent up to now is 351.5 secs Computing kpt #: 206 total cpu time spent up to now is 352.6 secs Computing kpt #: 207 total cpu time spent up to now is 353.6 secs Computing kpt #: 208 total cpu time spent up to now is 354.6 secs Computing kpt #: 209 total cpu time spent up to now is 355.6 secs Computing kpt #: 210 total cpu time spent up to now is 356.6 secs Computing kpt #: 211 total cpu time spent up to now is 357.6 secs Computing kpt #: 212 total cpu time spent up to now is 358.7 secs Computing kpt #: 213 total cpu time spent up to now is 359.7 secs Computing kpt #: 214 total cpu time spent up to now is 360.7 secs Computing kpt #: 215 total cpu time spent up to now is 361.8 secs Computing kpt #: 216 total cpu time spent up to now is 362.9 secs Computing kpt #: 217 total cpu time spent up to now is 363.9 secs Computing kpt #: 218 total cpu time spent up to now is 365.1 secs Computing kpt #: 219 total cpu time spent up to now is 366.2 secs Computing kpt #: 220 total cpu time spent up to now is 367.4 secs Computing kpt #: 221 total cpu time spent up to now is 368.7 secs Computing kpt #: 222 total cpu time spent up to now is 369.9 secs Computing kpt #: 223 total cpu time spent up to now is 371.1 secs Computing kpt #: 224 total cpu time spent up to now is 372.3 secs Computing kpt #: 225 total cpu time spent up to now is 373.7 secs Computing kpt #: 226 total cpu time spent up to now is 375.0 secs Computing kpt #: 227 total cpu time spent up to now is 376.3 secs Computing kpt #: 228 total cpu time spent up to now is 377.8 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 380.0 secs Computing kpt #: 230 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 382.2 secs Computing kpt #: 231 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 384.5 secs Computing kpt #: 232 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 386.7 secs Computing kpt #: 233 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 388.9 secs Computing kpt #: 234 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 391.1 secs Computing kpt #: 235 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 393.3 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 395.6 secs Computing kpt #: 237 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 397.7 secs Computing kpt #: 238 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 400.0 secs Computing kpt #: 239 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 402.2 secs Computing kpt #: 240 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 404.4 secs Computing kpt #: 241 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 406.6 secs Computing kpt #: 242 total cpu time spent up to now is 408.4 secs Computing kpt #: 243 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 410.6 secs Computing kpt #: 244 total cpu time spent up to now is 412.7 secs Computing kpt #: 245 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 414.9 secs Computing kpt #: 246 total cpu time spent up to now is 416.7 secs Computing kpt #: 247 total cpu time spent up to now is 418.7 secs Computing kpt #: 248 total cpu time spent up to now is 420.5 secs Computing kpt #: 249 total cpu time spent up to now is 422.4 secs Computing kpt #: 250 total cpu time spent up to now is 424.4 secs Computing kpt #: 251 total cpu time spent up to now is 426.5 secs Computing kpt #: 252 total cpu time spent up to now is 428.2 secs Computing kpt #: 253 total cpu time spent up to now is 430.1 secs Computing kpt #: 254 total cpu time spent up to now is 431.6 secs Computing kpt #: 255 total cpu time spent up to now is 433.1 secs Computing kpt #: 256 total cpu time spent up to now is 434.5 secs Computing kpt #: 257 total cpu time spent up to now is 435.9 secs Computing kpt #: 258 total cpu time spent up to now is 437.4 secs Computing kpt #: 259 total cpu time spent up to now is 438.8 secs Computing kpt #: 260 total cpu time spent up to now is 440.2 secs Computing kpt #: 261 total cpu time spent up to now is 441.7 secs Computing kpt #: 262 total cpu time spent up to now is 442.9 secs Computing kpt #: 263 total cpu time spent up to now is 444.1 secs ethr = 2.94E-08, avg # of iterations = 79.9 total cpu time spent up to now is 444.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -15.7246 -15.7246 -11.8355 -11.8355 -11.8355 -11.8355 -10.0113 -10.0113 -7.1569 -7.1569 -4.5475 -4.5475 -3.5438 -3.5438 -3.5438 -3.5438 1.9941 1.9941 2.4819 2.4819 2.4819 2.4819 3.3344 3.3344 3.3344 3.3344 3.3510 3.3510 4.2924 4.2924 5.0328 5.0328 5.0328 5.0328 5.9017 5.9017 6.6546 6.6546 6.6546 6.6546 11.9663 11.9663 k = 0.0000 0.0147-0.0000 ( 8277 PWs) bands (ev): -15.7241 -15.7241 -11.8363 -11.8363 -11.8355 -11.8355 -10.0130 -10.0130 -7.1570 -7.1570 -4.5458 -4.5458 -3.5436 -3.5436 -3.5404 -3.5404 1.9944 1.9944 2.4819 2.4819 2.4824 2.4824 3.3339 3.3339 3.3340 3.3340 3.3506 3.3506 4.2911 4.2911 5.0302 5.0302 5.0321 5.0321 5.8996 5.8996 6.6504 6.6504 6.6541 6.6541 11.9681 11.9695 k = 0.0000 0.0294-0.0000 ( 8273 PWs) bands (ev): -15.7225 -15.7225 -11.8385 -11.8385 -11.8355 -11.8355 -10.0180 -10.0180 -7.1575 -7.1575 -4.5405 -4.5405 -3.5430 -3.5430 -3.5300 -3.5300 1.9952 1.9952 2.4820 2.4820 2.4840 2.4840 3.3326 3.3326 3.3328 3.3328 3.3493 3.3493 4.2870 4.2870 5.0224 5.0224 5.0301 5.0301 5.8930 5.8930 6.6377 6.6377 6.6525 6.6525 11.9735 11.9775 k = 0.0000 0.0441-0.0000 ( 8289 PWs) bands (ev): -15.7198 -15.7198 -11.8422 -11.8422 -11.8354 -11.8354 -10.0264 -10.0264 -7.1582 -7.1582 -4.5320 -4.5320 -3.5419 -3.5419 -3.5127 -3.5127 1.9965 1.9965 2.4822 2.4822 2.4866 2.4866 3.3303 3.3303 3.3309 3.3309 3.3472 3.3472 4.2801 4.2801 5.0095 5.0095 5.0266 5.0266 5.8819 5.8819 6.6171 6.6171 6.6499 6.6499 11.9817 11.9832 k = 0.0000 0.0588-0.0000 ( 8289 PWs) bands (ev): -15.7161 -15.7161 -11.8474 -11.8474 -11.8354 -11.8354 -10.0378 -10.0378 -7.1593 -7.1593 -4.5205 -4.5205 -3.5405 -3.5405 -3.4881 -3.4881 1.9983 1.9983 2.4824 2.4824 2.4902 2.4902 3.3272 3.3272 3.3282 3.3282 3.3443 3.3443 4.2703 4.2703 4.9917 4.9917 5.0219 5.0219 5.8657 5.8657 6.5893 6.5893 6.6464 6.6464 11.9911 11.9914 k = 0.0000 0.0735-0.0000 ( 8289 PWs) bands (ev): -15.7114 -15.7114 -11.8541 -11.8541 -11.8353 -11.8353 -10.0522 -10.0522 -7.1606 -7.1606 -4.5066 -4.5066 -3.5386 -3.5386 -3.4562 -3.4562 2.0006 2.0006 2.4826 2.4826 2.4949 2.4949 3.3234 3.3234 3.3248 3.3248 3.3407 3.3407 4.2576 4.2576 4.9693 4.9693 5.0159 5.0159 5.8440 5.8440 6.5555 6.5555 6.6419 6.6419 12.0027 12.0029 k = 0.0000 0.0882-0.0000 ( 8289 PWs) bands (ev): -15.7056 -15.7056 -11.8623 -11.8623 -11.8352 -11.8352 -10.0692 -10.0692 -7.1622 -7.1622 -4.4908 -4.4908 -3.5364 -3.5364 -3.4166 -3.4166 2.0033 2.0033 2.4828 2.4828 2.5007 2.5007 3.3188 3.3188 3.3207 3.3207 3.3364 3.3364 4.2416 4.2416 4.9426 4.9426 5.0086 5.0086 5.8160 5.8160 6.5169 6.5169 6.6364 6.6364 12.0156 12.0161 k = 0.0000 0.1029-0.0000 ( 8289 PWs) bands (ev): -15.6989 -15.6989 -11.8720 -11.8720 -11.8351 -11.8351 -10.0885 -10.0885 -7.1640 -7.1640 -4.4736 -4.4736 -3.5339 -3.5339 -3.3693 -3.3693 2.0064 2.0064 2.4829 2.4829 2.5075 2.5075 3.3135 3.3135 3.3159 3.3159 3.3315 3.3315 4.2223 4.2223 4.9122 4.9122 5.0003 5.0003 5.7809 5.7809 6.4751 6.4751 6.6301 6.6301 12.0299 12.0302 k = 0.0000 0.1176-0.0000 ( 8285 PWs) bands (ev): -15.6913 -15.6913 -11.8832 -11.8832 -11.8350 -11.8350 -10.1097 -10.1097 -7.1661 -7.1661 -4.4555 -4.4555 -3.5310 -3.5310 -3.3140 -3.3140 2.0099 2.0099 2.4830 2.4830 2.5155 2.5155 3.3078 3.3078 3.3106 3.3106 3.3261 3.3261 4.1993 4.1993 4.8784 4.8784 4.9909 4.9909 5.7378 5.7378 6.4320 6.4320 6.6231 6.6231 12.0456 12.0456 k = 0.0000 0.1324-0.0000 ( 8285 PWs) bands (ev): -15.6827 -15.6827 -11.8959 -11.8959 -11.8348 -11.8348 -10.1326 -10.1326 -7.1684 -7.1684 -4.4371 -4.4371 -3.5277 -3.5277 -3.2507 -3.2507 2.0136 2.0136 2.4829 2.4829 2.5245 2.5245 3.3016 3.3016 3.3048 3.3048 3.3203 3.3203 4.1722 4.1722 4.8418 4.8418 4.9805 4.9805 5.6861 5.6861 6.3890 6.3890 6.6154 6.6154 12.0627 12.0627 k = 0.0000 0.1471-0.0000 ( 8277 PWs) bands (ev): -15.6734 -15.6734 -11.9099 -11.9099 -11.8347 -11.8347 -10.1568 -10.1568 -7.1709 -7.1709 -4.4186 -4.4186 -3.5242 -3.5242 -3.1795 -3.1795 2.0175 2.0175 2.4826 2.4826 2.5347 2.5347 3.2950 3.2950 3.2987 3.2987 3.3140 3.3140 4.1406 4.1406 4.8032 4.8032 4.9693 4.9693 5.6254 5.6254 6.3477 6.3477 6.6070 6.6070 12.0813 12.0813 k = 0.0000 0.1618-0.0000 ( 8277 PWs) bands (ev): -15.6632 -15.6632 -11.9254 -11.9254 -11.8345 -11.8345 -10.1818 -10.1818 -7.1736 -7.1736 -4.4006 -4.4006 -3.5204 -3.5204 -3.1004 -3.1004 2.0215 2.0215 2.4820 2.4820 2.5460 2.5460 3.2883 3.2883 3.2922 3.2922 3.3075 3.3075 4.1040 4.1040 4.7630 4.7630 4.9573 4.9573 5.5557 5.5557 6.3090 6.3090 6.5981 6.5981 12.1014 12.1014 k = 0.0000 0.1765-0.0000 ( 8285 PWs) bands (ev): -15.6524 -15.6524 -11.9423 -11.9423 -11.8343 -11.8343 -10.2074 -10.2074 -7.1764 -7.1764 -4.3832 -4.3832 -3.5164 -3.5164 -3.0138 -3.0138 2.0256 2.0256 2.4812 2.4812 2.5584 2.5584 3.2814 3.2814 3.2855 3.2855 3.3007 3.3007 4.0619 4.0619 4.7219 4.7219 4.9447 4.9447 5.4777 5.4777 6.2736 6.2736 6.5888 6.5888 12.1229 12.1229 k = 0.0000 0.1912-0.0000 ( 8281 PWs) bands (ev): -15.6409 -15.6409 -11.9603 -11.9603 -11.8341 -11.8341 -10.2332 -10.2332 -7.1794 -7.1794 -4.3666 -4.3666 -3.5122 -3.5122 -2.9201 -2.9201 2.0296 2.0296 2.4800 2.4800 2.5719 2.5719 3.2746 3.2746 3.2786 3.2786 3.2938 3.2938 4.0136 4.0136 4.6806 4.6806 4.9315 4.9315 5.3925 5.3925 6.2416 6.2416 6.5791 6.5791 12.1458 12.1458 k = 0.0000 0.2059-0.0000 ( 8273 PWs) bands (ev): -15.6289 -15.6289 -11.9796 -11.9796 -11.8339 -11.8339 -10.2589 -10.2589 -7.1825 -7.1825 -4.3509 -4.3509 -3.5078 -3.5078 -2.8196 -2.8196 2.0336 2.0336 2.4784 2.4784 2.5867 2.5867 3.2680 3.2680 3.2718 3.2718 3.2869 3.2869 3.9587 3.9587 4.6396 4.6396 4.9180 4.9180 5.3016 5.3016 6.2128 6.2128 6.5692 6.5692 12.1701 12.1701 k = 0.0000 0.2206-0.0000 ( 8277 PWs) bands (ev): -15.6164 -15.6164 -11.9999 -11.9999 -11.8337 -11.8337 -10.2843 -10.2843 -7.1857 -7.1857 -4.3362 -4.3362 -3.5032 -3.5032 -2.7128 -2.7128 2.0373 2.0373 2.4765 2.4765 2.6025 2.6025 3.2616 3.2616 3.2649 3.2649 3.2801 3.2801 3.8967 3.8967 4.5993 4.5993 4.9041 4.9041 5.2067 5.2067 6.1870 6.1870 6.5590 6.5590 12.1956 12.1956 k = 0.0000 0.2353-0.0000 ( 8257 PWs) bands (ev): -15.6035 -15.6035 -12.0212 -12.0212 -11.8335 -11.8335 -10.3090 -10.3090 -7.1889 -7.1889 -4.3223 -4.3223 -3.4986 -3.4986 -2.6003 -2.6003 2.0408 2.0408 2.4741 2.4741 2.6194 2.6194 3.2556 3.2556 3.2581 3.2581 3.2735 3.2735 3.8273 3.8273 4.5599 4.5599 4.8900 4.8900 5.1095 5.1095 6.1638 6.1638 6.5488 6.5488 12.2222 12.2222 k = 0.0000 0.2500-0.0000 ( 8265 PWs) bands (ev): -15.5903 -15.5903 -12.0432 -12.0432 -11.8333 -11.8333 -10.3329 -10.3329 -7.1922 -7.1922 -4.3095 -4.3095 -3.4940 -3.4940 -2.4828 -2.4828 2.0440 2.0440 2.4713 2.4713 2.6373 2.6373 3.2499 3.2499 3.2513 3.2513 3.2673 3.2673 3.7504 3.7504 4.5214 4.5214 4.8759 4.8759 5.0119 5.0119 6.1429 6.1429 6.5386 6.5386 12.2498 12.2498 k = 0.0000 0.2647-0.0000 ( 8249 PWs) bands (ev): -15.5769 -15.5769 -12.0657 -12.0657 -11.8331 -11.8331 -10.3558 -10.3558 -7.1955 -7.1955 -4.2975 -4.2975 -3.4893 -3.4893 -2.3608 -2.3608 2.0467 2.0467 2.4681 2.4681 2.6561 2.6561 3.2446 3.2446 3.2448 3.2448 3.2616 3.2616 3.6661 3.6661 4.4836 4.4836 4.8617 4.8617 4.9158 4.9158 6.1239 6.1239 6.5285 6.5285 12.2783 12.2783 k = 0.0000 0.2794-0.0000 ( 8253 PWs) bands (ev): -15.5635 -15.5635 -12.0887 -12.0887 -11.8329 -11.8329 -10.3775 -10.3775 -7.1987 -7.1987 -4.2864 -4.2864 -3.4846 -3.4846 -2.2351 -2.2351 2.0491 2.0491 2.4645 2.4645 2.6754 2.6754 3.2378 3.2378 3.2402 3.2402 3.2566 3.2566 3.5750 3.5750 4.4459 4.4459 4.8231 4.8231 4.8478 4.8478 6.1066 6.1066 6.5186 6.5186 12.3075 12.3075 k = 0.0000 0.2941-0.0000 ( 8261 PWs) bands (ev): -15.5501 -15.5501 -12.1118 -12.1118 -11.8327 -11.8327 -10.3979 -10.3979 -7.2019 -7.2019 -4.2762 -4.2762 -3.4800 -3.4800 -2.1064 -2.1064 2.0510 2.0510 2.4606 2.4606 2.6949 2.6949 3.2311 3.2311 3.2360 3.2360 3.2523 3.2523 3.4782 3.4782 4.4074 4.4074 4.7357 4.7357 4.8340 4.8340 6.0909 6.0909 6.5089 6.5089 12.3371 12.3371 k = 0.0000 0.3088-0.0000 ( 8257 PWs) bands (ev): -15.5368 -15.5368 -12.1348 -12.1348 -11.8326 -11.8326 -10.4170 -10.4170 -7.2050 -7.2050 -4.2667 -4.2667 -3.4755 -3.4755 -1.9754 -1.9754 2.0524 2.0524 2.4563 2.4563 2.7138 2.7138 3.2246 3.2246 3.2319 3.2319 3.2486 3.2486 3.3775 3.3775 4.3667 4.3667 4.6558 4.6558 4.8207 4.8207 6.0764 6.0764 6.4996 6.4996 12.3670 12.3670 k = 0.0000 0.3235-0.0000 ( 8273 PWs) bands (ev): -15.5239 -15.5239 -12.1575 -12.1575 -11.8324 -11.8324 -10.4346 -10.4346 -7.2081 -7.2081 -4.2581 -4.2581 -3.4712 -3.4712 -1.8431 -1.8431 2.0533 2.0533 2.4519 2.4519 2.7306 2.7306 3.2182 3.2182 3.2246 3.2246 3.2457 3.2457 3.2785 3.2785 4.3223 4.3223 4.5855 4.5855 4.8077 4.8077 6.0633 6.0633 6.4906 6.4906 12.3969 12.3969 k = 0.0000 0.3382-0.0000 ( 8273 PWs) bands (ev): -15.5113 -15.5113 -12.1796 -12.1796 -11.8322 -11.8322 -10.4508 -10.4508 -7.2109 -7.2109 -4.2502 -4.2502 -3.4670 -3.4670 -1.7105 -1.7105 2.0537 2.0537 2.4473 2.4473 2.7420 2.7420 3.1652 3.1652 3.2120 3.2120 3.2347 3.2347 3.2434 3.2434 4.2731 4.2731 4.5262 4.5262 4.7954 4.7954 6.0513 6.0513 6.4821 6.4821 12.4264 12.4264 k = 0.0000 0.3529-0.0000 ( 8269 PWs) bands (ev): -15.4993 -15.4993 -12.2008 -12.2008 -11.8320 -11.8320 -10.4655 -10.4655 -7.2137 -7.2137 -4.2430 -4.2430 -3.4630 -3.4630 -1.5786 -1.5786 2.0535 2.0535 2.4427 2.4427 2.7411 2.7411 3.0777 3.0777 3.2062 3.2062 3.2302 3.2302 3.2417 3.2417 4.2192 4.2192 4.4783 4.4783 4.7837 4.7837 6.0405 6.0405 6.4742 6.4742 12.4554 12.4554 k = 0.0000 0.3676-0.0000 ( 8253 PWs) bands (ev): -15.4880 -15.4880 -12.2210 -12.2210 -11.8319 -11.8319 -10.4787 -10.4787 -7.2162 -7.2162 -4.2365 -4.2365 -3.4593 -3.4593 -1.4487 -1.4487 2.0529 2.0529 2.4381 2.4381 2.7152 2.7152 3.0130 3.0130 3.2007 3.2007 3.2285 3.2285 3.2405 3.2405 4.1623 4.1623 4.4401 4.4401 4.7728 4.7728 6.0307 6.0307 6.4668 6.4668 12.4834 12.4834 k = 0.0000 0.3824-0.0000 ( 8249 PWs) bands (ev): -15.4775 -15.4775 -12.2398 -12.2398 -11.8317 -11.8317 -10.4905 -10.4905 -7.2185 -7.2185 -4.2307 -4.2307 -3.4559 -3.4559 -1.3224 -1.3224 2.0516 2.0516 2.4336 2.4336 2.6555 2.6555 2.9834 2.9834 3.1956 3.1956 3.2276 3.2276 3.2398 3.2398 4.1046 4.1046 4.4098 4.4098 4.7628 4.7628 6.0220 6.0220 6.4601 6.4601 12.5100 12.5100 k = 0.0000 0.3971-0.0000 ( 8273 PWs) bands (ev): -15.4679 -15.4679 -12.2570 -12.2570 -11.8316 -11.8316 -10.5008 -10.5008 -7.2206 -7.2206 -4.2256 -4.2256 -3.4529 -3.4529 -1.2014 -1.2014 2.0496 2.0496 2.4295 2.4295 2.5720 2.5720 2.9813 2.9813 3.1910 3.1910 3.2271 3.2271 3.2393 3.2393 4.0484 4.0484 4.3856 4.3856 4.7537 4.7537 6.0143 6.0143 6.4540 6.4540 12.5350 12.5350 k = 0.0000 0.4118-0.0000 ( 8273 PWs) bands (ev): -15.4593 -15.4593 -12.2724 -12.2724 -11.8315 -11.8315 -10.5097 -10.5097 -7.2225 -7.2225 -4.2212 -4.2212 -3.4501 -3.4501 -1.0878 -1.0878 2.0468 2.0468 2.4256 2.4256 2.4807 2.4807 2.9929 2.9929 3.1870 3.1870 3.2268 3.2268 3.2392 3.2392 3.9954 3.9954 4.3660 4.3660 4.7456 4.7456 6.0077 6.0077 6.4487 6.4487 12.5577 12.5577 k = 0.0000 0.4265-0.0000 ( 8265 PWs) bands (ev): -15.4518 -15.4518 -12.2858 -12.2858 -11.8314 -11.8314 -10.5171 -10.5171 -7.2241 -7.2241 -4.2175 -4.2175 -3.4478 -3.4478 -0.9841 -0.9841 2.0427 2.0427 2.3922 2.3922 2.4222 2.4222 3.0100 3.0100 3.1835 3.1835 3.2267 3.2267 3.2392 3.2392 3.9471 3.9471 4.3502 4.3502 4.7387 4.7387 6.0021 6.0021 6.4441 6.4441 12.5779 12.5779 k = 0.0000 0.4412-0.0000 ( 8277 PWs) bands (ev): -15.4455 -15.4455 -12.2970 -12.2970 -11.8313 -11.8313 -10.5232 -10.5232 -7.2255 -7.2255 -4.2145 -4.2145 -3.4458 -3.4458 -0.8931 -0.8931 2.0369 2.0369 2.3136 2.3136 2.4193 2.4193 3.0285 3.0285 3.1806 3.1806 3.2267 3.2267 3.2393 3.2393 3.9048 3.9048 4.3378 4.3378 4.7329 4.7329 5.9975 5.9975 6.4403 6.4403 12.5950 12.5950 k = 0.0000 0.4559-0.0000 ( 8269 PWs) bands (ev): -15.4406 -15.4406 -12.3059 -12.3059 -11.8313 -11.8313 -10.5279 -10.5279 -7.2265 -7.2265 -4.2121 -4.2121 -3.4443 -3.4443 -0.8178 -0.8178 2.0289 2.0289 2.2501 2.2501 2.4169 2.4169 3.0458 3.0458 3.1784 3.1784 3.2265 3.2265 3.2395 3.2395 3.8700 3.8700 4.3283 4.3283 4.7283 4.7283 5.9939 5.9939 6.4373 6.4373 12.6088 12.6088 k = 0.0000 0.4706-0.0000 ( 8258 PWs) bands (ev): -15.4370 -15.4370 -12.3124 -12.3124 -11.8312 -11.8312 -10.5312 -10.5312 -7.2273 -7.2273 -4.2104 -4.2104 -3.4432 -3.4432 -0.7611 -0.7611 2.0193 2.0193 2.2054 2.2054 2.4152 2.4152 3.0597 3.0597 3.1767 3.1767 3.2264 3.2264 3.2396 3.2396 3.8439 3.8439 4.3217 4.3217 4.7250 4.7250 5.9913 5.9913 6.4352 6.4352 12.6190 12.6190 k = 0.0000 0.4853-0.0000 ( 8266 PWs) bands (ev): -15.4348 -15.4348 -12.3163 -12.3163 -11.8312 -11.8312 -10.5332 -10.5332 -7.2277 -7.2277 -4.2094 -4.2094 -3.4425 -3.4425 -0.7259 -0.7259 2.0107 2.0107 2.1799 2.1799 2.4142 2.4142 3.0688 3.0688 3.1757 3.1757 3.2263 3.2263 3.2397 3.2397 3.8276 3.8276 4.3178 4.3178 4.7230 4.7230 5.9898 5.9898 6.4339 6.4339 12.6251 12.6251 k = 0.0000 0.5000-0.0000 ( 8330 PWs) bands (ev): -15.4341 -15.4341 -12.3176 -12.3176 -11.8312 -11.8312 -10.5338 -10.5338 -7.2279 -7.2279 -4.2091 -4.2091 -3.4423 -3.4423 -0.7139 -0.7139 2.0072 2.0072 2.1718 2.1718 2.4138 2.4138 3.0720 3.0720 3.1753 3.1753 3.2262 3.2262 3.2398 3.2398 3.8221 3.8221 4.3164 4.3164 4.7224 4.7224 5.9892 5.9892 6.4334 6.4334 12.6272 12.6272 k = 0.0000 0.5000-0.0000 ( 8330 PWs) bands (ev): -15.4341 -15.4341 -12.3176 -12.3176 -11.8312 -11.8312 -10.5338 -10.5338 -7.2279 -7.2279 -4.2091 -4.2091 -3.4423 -3.4423 -0.7139 -0.7139 2.0072 2.0072 2.1718 2.1718 2.4138 2.4138 3.0720 3.0720 3.1753 3.1753 3.2262 3.2262 3.2398 3.2398 3.8221 3.8221 4.3164 4.3164 4.7224 4.7224 5.9892 5.9892 6.4334 6.4334 12.6272 12.6272 k = 0.0147 0.5000-0.0000 ( 8262 PWs) bands (ev): -15.4335 -15.4335 -12.3175 -12.3175 -11.8317 -11.8317 -10.5358 -10.5358 -7.2279 -7.2279 -4.2066 -4.2066 -3.4397 -3.4397 -0.7137 -0.7137 2.0070 2.0070 2.1716 2.1716 2.4132 2.4132 3.0553 3.0553 3.1785 3.1785 3.2303 3.2303 3.2510 3.2510 3.8190 3.8190 4.3172 4.3172 4.7221 4.7221 5.9861 5.9861 6.4301 6.4301 12.6286 12.6286 k = 0.0294 0.5000-0.0000 ( 8262 PWs) bands (ev): -15.4317 -15.4317 -12.3174 -12.3174 -11.8334 -11.8334 -10.5416 -10.5416 -7.2279 -7.2279 -4.1994 -4.1994 -3.4320 -3.4320 -0.7132 -0.7132 2.0063 2.0063 2.1711 2.1711 2.4114 2.4114 3.0175 3.0175 3.1860 3.1860 3.2302 3.2302 3.2860 3.2860 3.8099 3.8099 4.3192 4.3192 4.7211 4.7211 5.9764 5.9764 6.4203 6.4203 12.6329 12.6329 k = 0.0441 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.4286 -15.4286 -12.3172 -12.3172 -11.8361 -11.8361 -10.5511 -10.5511 -7.2279 -7.2279 -4.1877 -4.1877 -3.4189 -3.4189 -0.7122 -0.7122 2.0052 2.0052 2.1702 2.1702 2.4087 2.4087 2.9719 2.9719 3.1972 3.1972 3.2279 3.2279 3.3302 3.3302 3.7954 3.7954 4.3223 4.3223 4.7197 4.7197 5.9596 5.9596 6.4046 6.4046 12.6399 12.6399 k = 0.0588 0.5000-0.0000 ( 8262 PWs) bands (ev): -15.4243 -15.4243 -12.3169 -12.3169 -11.8400 -11.8400 -10.5641 -10.5641 -7.2279 -7.2279 -4.1719 -4.1719 -3.4002 -3.4002 -0.7110 -0.7110 2.0035 2.0035 2.1688 2.1688 2.4055 2.4055 2.9237 2.9237 3.2110 3.2110 3.2252 3.2252 3.3766 3.3766 3.7764 3.7764 4.3258 4.3258 4.7178 4.7178 5.9349 5.9349 6.3843 6.3843 12.6496 12.6496 k = 0.0735 0.5000-0.0000 ( 8266 PWs) bands (ev): -15.4189 -15.4189 -12.3165 -12.3165 -11.8450 -11.8450 -10.5805 -10.5805 -7.2279 -7.2279 -4.1529 -4.1529 -3.3753 -3.3753 -0.7093 -0.7093 2.0013 2.0013 2.1670 2.1670 2.4023 2.4023 2.8747 2.8747 3.2159 3.2159 3.2336 3.2336 3.4221 3.4221 3.7544 3.7544 4.3292 4.3292 4.7157 4.7157 5.9013 5.9013 6.3608 6.3608 12.6618 12.6618 k = 0.0882 0.5000-0.0000 ( 8258 PWs) bands (ev): -15.4123 -15.4123 -12.3160 -12.3160 -11.8512 -11.8512 -10.6000 -10.6000 -7.2279 -7.2279 -4.1313 -4.1313 -3.3438 -3.3438 -0.7073 -0.7073 1.9983 1.9983 2.1647 2.1647 2.3995 2.3995 2.8261 2.8261 3.2107 3.2107 3.2539 3.2539 3.4640 3.4640 3.7318 3.7318 4.3320 4.3320 4.7134 4.7134 5.8575 5.8575 6.3358 6.3358 12.6764 12.6764 k = 0.1029 0.5000-0.0000 ( 8258 PWs) bands (ev): -15.4046 -15.4046 -12.3154 -12.3154 -11.8586 -11.8586 -10.6222 -10.6222 -7.2279 -7.2279 -4.1081 -4.1081 -3.3051 -3.3051 -0.7050 -0.7050 1.9946 1.9946 2.1620 2.1620 2.3975 2.3975 2.7785 2.7785 3.2036 3.2036 3.2773 3.2773 3.4978 3.4978 3.7127 3.7127 4.3338 4.3338 4.7113 4.7113 5.8028 5.8028 6.3106 6.3106 12.6931 12.6931 k = 0.1176 0.5000-0.0000 ( 8262 PWs) bands (ev): -15.3958 -15.3958 -12.3148 -12.3148 -11.8673 -11.8673 -10.6467 -10.6467 -7.2279 -7.2279 -4.0840 -4.0840 -3.2589 -3.2589 -0.7023 -0.7023 1.9900 1.9900 2.1589 2.1589 2.3963 2.3963 2.7325 2.7325 3.1953 3.1953 3.3025 3.3025 3.5164 3.5164 3.7047 3.7047 4.3343 4.3343 4.7094 4.7094 5.7367 5.7367 6.2864 6.2864 12.7117 12.7117 k = 0.1324 0.5000-0.0000 ( 8262 PWs) bands (ev): -15.3859 -15.3859 -12.3141 -12.3141 -11.8773 -11.8773 -10.6732 -10.6732 -7.2278 -7.2278 -4.0599 -4.0599 -3.2047 -3.2047 -0.6993 -0.6993 1.9847 1.9847 2.1555 2.1555 2.3958 2.3958 2.6888 2.6888 3.1861 3.1861 3.3285 3.3285 3.5135 3.5135 3.7141 3.7141 4.3336 4.3336 4.7078 4.7078 5.6593 5.6593 6.2638 6.2638 12.7320 12.7320 k = 0.1471 0.5000-0.0000 ( 8256 PWs) bands (ev): -15.3751 -15.3751 -12.3134 -12.3134 -11.8886 -11.8886 -10.7012 -10.7012 -7.2278 -7.2278 -4.0364 -4.0364 -3.1424 -3.1424 -0.6959 -0.6959 1.9786 1.9786 2.1519 2.1519 2.3953 2.3953 2.6483 2.6483 3.1760 3.1760 3.3539 3.3539 3.4932 3.4932 3.7378 3.7378 4.3317 4.3317 4.7068 4.7068 5.5712 5.5712 6.2430 6.2430 12.7537 12.7537 k = 0.1618 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.3634 -15.3634 -12.3126 -12.3126 -11.9013 -11.9013 -10.7304 -10.7304 -7.2278 -7.2278 -4.0140 -4.0140 -3.0719 -3.0719 -0.6922 -0.6922 1.9718 1.9718 2.1482 2.1482 2.3938 2.3938 2.6126 2.6126 3.1652 3.1652 3.3744 3.3744 3.4669 3.4669 3.7678 3.7678 4.3290 4.3290 4.7063 4.7063 5.4734 5.4734 6.2240 6.2240 12.7765 12.7765 k = 0.1765 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.3508 -15.3508 -12.3117 -12.3117 -11.9154 -11.9154 -10.7602 -10.7602 -7.2278 -7.2278 -3.9931 -3.9931 -2.9934 -2.9934 -0.6881 -0.6881 1.9645 1.9645 2.1444 2.1444 2.3891 2.3891 2.5837 2.5837 3.1537 3.1537 3.3746 3.3746 3.4547 3.4547 3.7984 3.7984 4.3262 4.3262 4.7064 4.7064 5.3669 5.3669 6.2066 6.2066 12.8002 12.8002 k = 0.1912 0.5000-0.0000 ( 8250 PWs) bands (ev): -15.3374 -15.3374 -12.3109 -12.3109 -11.9308 -11.9308 -10.7903 -10.7903 -7.2278 -7.2278 -3.9737 -3.9737 -2.9074 -2.9074 -0.6837 -0.6837 1.9569 1.9569 2.1404 2.1404 2.3794 2.3794 2.5641 2.5641 3.1416 3.1416 3.3446 3.3446 3.4688 3.4688 3.8261 3.8261 4.3241 4.3241 4.7069 4.7069 5.2531 5.2531 6.1906 6.1906 12.8244 12.8244 k = 0.2059 0.5000-0.0000 ( 8250 PWs) bands (ev): -15.3234 -15.3234 -12.3100 -12.3100 -11.9477 -11.9477 -10.8203 -10.8203 -7.2278 -7.2278 -3.9560 -3.9560 -2.8144 -2.8144 -0.6789 -0.6789 1.9493 1.9493 2.1358 2.1358 2.3634 2.3634 2.5549 2.5549 3.1291 3.1291 3.3014 3.3014 3.4934 3.4934 3.8489 3.8489 4.3234 4.3234 4.7079 4.7079 5.1334 5.1334 6.1757 6.1757 12.8489 12.8489 k = 0.2206 0.5000-0.0000 ( 8258 PWs) bands (ev): -15.3087 -15.3087 -12.3091 -12.3091 -11.9658 -11.9658 -10.8499 -10.8499 -7.2278 -7.2278 -3.9399 -3.9399 -2.7150 -2.7150 -0.6736 -0.6736 1.9417 1.9417 2.1303 2.1303 2.3427 2.3427 2.5553 2.5553 3.1161 3.1161 3.2536 3.2536 3.5205 3.5205 3.8649 3.8649 4.3247 4.3247 4.7090 4.7090 5.0096 5.0096 6.1618 6.1618 12.8735 12.8735 k = 0.2353 0.5000-0.0000 ( 8244 PWs) bands (ev): -15.2936 -15.2936 -12.3082 -12.3082 -11.9852 -11.9852 -10.8787 -10.8787 -7.2278 -7.2278 -3.9253 -3.9253 -2.6100 -2.6100 -0.6678 -0.6678 1.9343 1.9343 2.1233 2.1233 2.3199 2.3199 2.5630 2.5630 3.1028 3.1028 3.2037 3.2037 3.5480 3.5480 3.8732 3.8732 4.3277 4.3277 4.7098 4.7098 4.8844 4.8844 6.1488 6.1488 12.8980 12.8980 k = 0.2500 0.5000-0.0000 ( 8236 PWs) bands (ev): -15.2780 -15.2780 -12.3073 -12.3073 -12.0058 -12.0058 -10.9064 -10.9064 -7.2278 -7.2278 -3.9120 -3.9120 -2.5002 -2.5002 -0.6614 -0.6614 1.9271 1.9271 2.1142 2.1142 2.2980 2.2980 2.5759 2.5759 3.0891 3.0891 3.1528 3.1528 3.5749 3.5749 3.8732 3.8732 4.3305 4.3305 4.7050 4.7050 4.7666 4.7666 6.1365 6.1365 12.9220 12.9220 k = 0.2647 0.5000-0.0000 ( 8244 PWs) bands (ev): -15.2623 -15.2623 -12.3064 -12.3064 -12.0273 -12.0273 -10.9328 -10.9328 -7.2278 -7.2278 -3.9000 -3.9000 -2.3865 -2.3865 -0.6542 -0.6542 1.9198 1.9198 2.1024 2.1024 2.2792 2.2792 2.5924 2.5924 3.0736 3.0736 3.1031 3.1031 3.6008 3.6008 3.8650 3.8650 4.3268 4.3268 4.6331 4.6331 4.7248 4.7248 6.1250 6.1250 12.9454 12.9454 k = 0.2794 0.5000-0.0000 ( 8248 PWs) bands (ev): -15.2463 -15.2463 -12.3055 -12.3055 -12.0496 -12.0496 -10.9578 -10.9578 -7.2278 -7.2278 -3.8891 -3.8891 -2.2698 -2.2698 -0.6462 -0.6462 1.9120 1.9120 2.0881 2.0881 2.2647 2.2647 2.6115 2.6115 3.0424 3.0424 3.0690 3.0690 3.6251 3.6251 3.8489 3.8489 4.3001 4.3001 4.5457 4.5457 4.7249 4.7249 6.1142 6.1142 12.9680 12.9680 k = 0.2941 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.2304 -15.2304 -12.3047 -12.3047 -12.0724 -12.0724 -10.9811 -10.9811 -7.2278 -7.2278 -3.8792 -3.8792 -2.1511 -2.1511 -0.6370 -0.6370 1.9028 1.9028 2.0722 2.0722 2.2550 2.2550 2.6323 2.6323 2.9935 2.9935 3.0533 3.0533 3.6470 3.6470 3.8256 3.8256 4.2307 4.2307 4.5025 4.5025 4.7280 4.7280 6.1040 6.1040 12.9897 12.9897 k = 0.3088 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.2146 -15.2146 -12.3040 -12.3040 -12.0956 -12.0956 -11.0027 -11.0027 -7.2278 -7.2278 -3.8702 -3.8702 -2.0317 -2.0317 -0.6264 -0.6264 1.8910 1.8910 2.0569 2.0569 2.2496 2.2496 2.6538 2.6538 2.9434 2.9434 3.0401 3.0401 3.6644 3.6644 3.7958 3.7958 4.1309 4.1309 4.4957 4.4957 4.7323 4.7323 6.0945 6.0945 13.0103 13.0103 k = 0.3235 0.5000-0.0000 ( 8244 PWs) bands (ev): -15.1991 -15.1991 -12.3034 -12.3034 -12.1187 -12.1187 -11.0226 -11.0226 -7.2278 -7.2278 -3.8621 -3.8621 -1.9128 -1.9128 -0.6140 -0.6140 1.8750 1.8750 2.0444 2.0444 2.2478 2.2478 2.6750 2.6750 2.8951 2.8951 3.0277 3.0277 3.6692 3.6692 3.7640 3.7640 4.0265 4.0265 4.5041 4.5041 4.7374 4.7374 6.0857 6.0857 13.0297 13.0297 k = 0.3382 0.5000-0.0000 ( 8248 PWs) bands (ev): -15.1840 -15.1840 -12.3029 -12.3029 -12.1415 -12.1415 -11.0406 -11.0406 -7.2278 -7.2278 -3.8548 -3.8548 -1.7958 -1.7958 -0.5994 -0.5994 1.8537 1.8537 2.0367 2.0367 2.2488 2.2488 2.6930 2.6930 2.8514 2.8514 3.0160 3.0160 3.6384 3.6384 3.7481 3.7481 3.9343 3.9343 4.5177 4.5177 4.7434 4.7434 6.0775 6.0775 13.0478 13.0478 k = 0.3529 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.1695 -15.1695 -12.3026 -12.3026 -12.1636 -12.1636 -11.0569 -11.0569 -7.2278 -7.2278 -3.8483 -3.8483 -1.6825 -1.6825 -0.5820 -0.5820 1.8270 1.8270 2.0345 2.0345 2.2523 2.2523 2.7007 2.7007 2.8194 2.8194 3.0050 3.0050 3.5656 3.5656 3.7504 3.7504 3.8637 3.8637 4.5325 4.5325 4.7503 4.7503 6.0700 6.0700 13.0645 13.0645 k = 0.3676 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.1558 -15.1558 -12.3024 -12.3024 -12.1847 -12.1847 -11.0713 -11.0713 -7.2278 -7.2278 -3.8424 -3.8424 -1.5747 -1.5747 -0.5611 -0.5611 1.7956 1.7956 2.0374 2.0374 2.2576 2.2576 2.6868 2.6868 2.8103 2.8103 2.9948 2.9948 3.4706 3.4706 3.7508 3.7508 3.8186 3.8186 4.5468 4.5468 4.7578 4.7578 6.0632 6.0632 13.0796 13.0797 k = 0.3824 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.1430 -15.1430 -12.3026 -12.3026 -12.2042 -12.2042 -11.0841 -11.0841 -7.2279 -7.2279 -3.8372 -3.8372 -1.4745 -1.4745 -0.5363 -0.5363 1.7605 1.7605 2.0448 2.0448 2.2646 2.2646 2.6538 2.6538 2.8214 2.8214 2.9854 2.9854 3.3678 3.3678 3.7315 3.7315 3.8051 3.8051 4.5595 4.5595 4.7659 4.7659 6.0570 6.0570 13.0932 13.0932 k = 0.3971 0.5000-0.0000 ( 8252 PWs) bands (ev): -15.1313 -15.1313 -12.3032 -12.3032 -12.2219 -12.2219 -11.0952 -11.0952 -7.2279 -7.2279 -3.8326 -3.8326 -1.3840 -1.3840 -0.5071 -0.5071 1.7229 1.7229 2.0558 2.0558 2.2729 2.2729 2.6135 2.6135 2.8409 2.8409 2.9768 2.9768 3.2658 3.2658 3.7000 3.7000 3.8100 3.8100 4.5705 4.5705 4.7743 4.7743 6.0516 6.0516 13.1052 13.1052 k = 0.4118 0.5000-0.0000 ( 8248 PWs) bands (ev): -15.1208 -15.1208 -12.3044 -12.3044 -12.2373 -12.2373 -11.1047 -11.1047 -7.2279 -7.2279 -3.8287 -3.8287 -1.3051 -1.3051 -0.4737 -0.4737 1.6841 1.6841 2.0697 2.0697 2.2822 2.2822 2.5718 2.5718 2.8625 2.8625 2.9693 2.9693 3.1696 3.1696 3.6682 3.6682 3.8185 3.8185 4.5796 4.5796 4.7827 4.7827 6.0469 6.0469 13.1153 13.1155 k = 0.4265 0.5000-0.0000 ( 8256 PWs) bands (ev): -15.1116 -15.1116 -12.3062 -12.3062 -12.2499 -12.2499 -11.1126 -11.1126 -7.2279 -7.2279 -3.8254 -3.8254 -1.2390 -1.2390 -0.4373 -0.4373 1.6455 1.6455 2.0858 2.0858 2.2921 2.2921 2.5314 2.5314 2.8837 2.8837 2.9628 2.9628 3.0829 3.0829 3.6390 3.6390 3.8271 3.8271 4.5869 4.5869 4.7906 4.7906 6.0428 6.0428 13.1236 13.1244 k = 0.4412 0.5000-0.0000 ( 8268 PWs) bands (ev): -15.1039 -15.1039 -12.3087 -12.3087 -12.2596 -12.2596 -11.1190 -11.1190 -7.2279 -7.2279 -3.8227 -3.8227 -1.1862 -1.1862 -0.4000 -0.4000 1.6090 1.6090 2.1034 2.1034 2.3019 2.3019 2.4937 2.4937 2.9025 2.9025 2.9573 2.9573 3.0086 3.0086 3.6134 3.6134 3.8345 3.8345 4.5925 4.5925 4.7976 4.7976 6.0395 6.0395 13.1297 13.1304 k = 0.4559 0.5000-0.0000 ( 8266 PWs) bands (ev): -15.0978 -15.0978 -12.3116 -12.3116 -12.2663 -12.2663 -11.1239 -11.1239 -7.2279 -7.2279 -3.8206 -3.8206 -1.1465 -1.1465 -0.3651 -0.3651 1.5768 1.5768 2.1211 2.1211 2.3106 2.3106 2.4608 2.4608 2.9144 2.9144 2.9496 2.9496 2.9557 2.9557 3.5922 3.5922 3.8406 3.8406 4.5967 4.5967 4.8035 4.8035 6.0370 6.0370 13.1337 13.1392 k = 0.4706 0.5000-0.0000 ( 8288 PWs) bands (ev): -15.0934 -15.0934 -12.3144 -12.3144 -12.2706 -12.2706 -11.1274 -11.1274 -7.2279 -7.2279 -3.8191 -3.8191 -1.1191 -1.1191 -0.3364 -0.3364 1.5513 1.5513 2.1371 2.1371 2.3169 2.3169 2.4347 2.4347 2.8937 2.8937 2.9397 2.9397 2.9506 2.9506 3.5762 3.5762 3.8449 3.8449 4.5995 4.5995 4.8079 4.8079 6.0351 6.0351 13.1351 13.1368 k = 0.4853 0.5000-0.0000 ( 8272 PWs) bands (ev): -15.0908 -15.0908 -12.3165 -12.3165 -12.2728 -12.2728 -11.1295 -11.1295 -7.2279 -7.2279 -3.8183 -3.8183 -1.1031 -1.1031 -0.3174 -0.3174 1.5349 1.5349 2.1488 2.1488 2.3202 2.3202 2.4181 2.4181 2.8678 2.8678 2.9455 2.9455 2.9488 2.9488 3.5663 3.5663 3.8476 3.8476 4.6012 4.6012 4.8106 4.8106 6.0340 6.0340 13.1354 13.1360 k = 0.5000 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.0899 -15.0899 -12.3172 -12.3172 -12.2735 -12.2735 -11.1301 -11.1301 -7.2279 -7.2279 -3.8180 -3.8180 -1.0978 -1.0978 -0.3108 -0.3108 1.5292 1.5292 2.1532 2.1532 2.3211 2.3211 2.4125 2.4125 2.8587 2.8587 2.9472 2.9472 2.9489 2.9489 3.5629 3.5629 3.8485 3.8485 4.6018 4.6018 4.8115 4.8115 6.0337 6.0337 13.1358 13.1437 k = 0.5000 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.0899 -15.0899 -12.3172 -12.3172 -12.2735 -12.2735 -11.1301 -11.1301 -7.2279 -7.2279 -3.8180 -3.8180 -1.0978 -1.0978 -0.3108 -0.3108 1.5292 1.5292 2.1532 2.1532 2.3211 2.3211 2.4125 2.4125 2.8587 2.8587 2.9472 2.9472 2.9489 2.9489 3.5629 3.5629 3.8485 3.8485 4.6018 4.6018 4.8115 4.8115 6.0337 6.0337 13.1354 13.1359 k = 0.4896 0.4896-0.0000 ( 8284 PWs) bands (ev): -15.0908 -15.0908 -12.3164 -12.3164 -12.2728 -12.2728 -11.1295 -11.1295 -7.2279 -7.2279 -3.8183 -3.8183 -1.1031 -1.1031 -0.3175 -0.3175 1.5349 1.5349 2.1487 2.1487 2.3206 2.3206 2.4179 2.4179 2.8679 2.8679 2.9456 2.9456 2.9486 2.9486 3.5663 3.5663 3.8476 3.8476 4.6012 4.6012 4.8106 4.8106 6.0340 6.0340 13.1355 13.1358 k = 0.4792 0.4792-0.0000 ( 8288 PWs) bands (ev): -15.0934 -15.0934 -12.3142 -12.3142 -12.2707 -12.2707 -11.1274 -11.1274 -7.2279 -7.2279 -3.8192 -3.8192 -1.1187 -1.1187 -0.3374 -0.3374 1.5515 1.5515 2.1362 2.1362 2.3217 2.3217 2.4315 2.4315 2.8935 2.8935 2.9404 2.9404 2.9497 2.9497 3.5763 3.5763 3.8449 3.8449 4.5994 4.5994 4.8080 4.8080 6.0351 6.0351 13.1347 13.1360 k = 0.4688 0.4687-0.0000 ( 8266 PWs) bands (ev): -15.0979 -15.0979 -12.3107 -12.3107 -12.2672 -12.2672 -11.1239 -11.1239 -7.2279 -7.2279 -3.8206 -3.8206 -1.1444 -1.1444 -0.3695 -0.3695 1.5774 1.5774 2.1180 2.1180 2.3281 2.3281 2.4496 2.4496 2.9159 2.9159 2.9476 2.9476 2.9545 2.9545 3.5923 3.5923 3.8406 3.8406 4.5961 4.5961 4.8040 4.8040 6.0370 6.0370 13.1313 13.1314 k = 0.4583 0.4583-0.0000 ( 8272 PWs) bands (ev): -15.1041 -15.1041 -12.3059 -12.3059 -12.2621 -12.2621 -11.1190 -11.1190 -7.2279 -7.2279 -3.8227 -3.8227 -1.1797 -1.1797 -0.4127 -0.4127 1.6102 1.6102 2.0978 2.0978 2.3415 2.3415 2.4702 2.4702 2.9060 2.9060 2.9536 2.9536 3.0036 3.0036 3.6135 3.6135 3.8347 3.8347 4.5908 4.5908 4.7994 4.7994 6.0396 6.0396 13.1247 13.1283 k = 0.4479 0.4479-0.0000 ( 8270 PWs) bands (ev): -15.1119 -15.1119 -12.3000 -12.3000 -12.2555 -12.2555 -11.1126 -11.1126 -7.2278 -7.2278 -3.8254 -3.8254 -1.2241 -1.2241 -0.4656 -0.4656 1.6469 1.6469 2.0788 2.0788 2.3622 2.3622 2.4930 2.4930 2.8890 2.8890 2.9572 2.9572 3.0712 3.0712 3.6390 3.6390 3.8275 3.8275 4.5828 4.5828 4.7949 4.7949 6.0429 6.0429 13.1148 13.1153 k = 0.4375 0.4375-0.0000 ( 8256 PWs) bands (ev): -15.1214 -15.1214 -12.2932 -12.2932 -12.2472 -12.2472 -11.1048 -11.1048 -7.2278 -7.2278 -3.8288 -3.8288 -1.2767 -1.2767 -0.5269 -0.5269 1.6842 1.6842 2.0637 2.0637 2.3901 2.3901 2.5186 2.5186 2.8697 2.8697 2.9614 2.9614 3.1479 3.1479 3.6678 3.6678 3.8195 3.8195 4.5715 4.5715 4.7914 4.7914 6.0470 6.0470 13.1021 13.1021 k = 0.4271 0.4271-0.0000 ( 8260 PWs) bands (ev): -15.1324 -15.1324 -12.2857 -12.2857 -12.2373 -12.2373 -11.0955 -11.0955 -7.2277 -7.2277 -3.8327 -3.8327 -1.3368 -1.3368 -0.5953 -0.5953 1.7192 1.7192 2.0545 2.0545 2.4244 2.4244 2.5484 2.5484 2.8498 2.8498 2.9664 2.9664 3.2308 3.2308 3.6984 3.6984 3.8115 3.8115 4.5564 4.5564 4.7897 4.7897 6.0518 6.0518 13.0870 13.0870 k = 0.4167 0.4167-0.0000 ( 8262 PWs) bands (ev): -15.1448 -15.1448 -12.2775 -12.2775 -12.2258 -12.2258 -11.0846 -11.0846 -7.2275 -7.2275 -3.8373 -3.8373 -1.4034 -1.4034 -0.6699 -0.6699 1.7494 1.7494 2.0520 2.0520 2.4632 2.4632 2.5840 2.5840 2.8308 2.8308 2.9720 2.9720 3.3176 3.3176 3.7279 3.7279 3.8066 3.8066 4.5375 4.5375 4.7902 4.7902 6.0575 6.0575 13.0694 13.0695 k = 0.4062 0.4062-0.0000 ( 8266 PWs) bands (ev): -15.1585 -15.1585 -12.2688 -12.2688 -12.2129 -12.2129 -11.0722 -11.0722 -7.2273 -7.2273 -3.8425 -3.8425 -1.4756 -1.4756 -0.7497 -0.7497 1.7738 1.7738 2.0563 2.0563 2.5032 2.5032 2.6267 2.6267 2.8153 2.8153 2.9783 2.9783 3.4064 3.4064 3.7474 3.7474 3.8138 3.8138 4.5149 4.5149 4.7930 4.7930 6.0638 6.0638 13.0497 13.0497 k = 0.3958 0.3958-0.0000 ( 8264 PWs) bands (ev): -15.1734 -15.1734 -12.2595 -12.2595 -12.1986 -12.1986 -11.0582 -11.0582 -7.2271 -7.2271 -3.8483 -3.8483 -1.5525 -1.5525 -0.8339 -0.8339 1.7930 1.7930 2.0665 2.0665 2.5411 2.5411 2.6731 2.6731 2.8100 2.8100 2.9853 2.9853 3.4944 3.4944 3.7491 3.7491 3.8421 3.8421 4.4895 4.4895 4.7983 4.7983 6.0709 6.0709 13.0278 13.0278 k = 0.3854 0.3854-0.0000 ( 8270 PWs) bands (ev): -15.1894 -15.1894 -12.2498 -12.2498 -12.1833 -12.1833 -11.0425 -11.0425 -7.2267 -7.2267 -3.8548 -3.8548 -1.6333 -1.6333 -0.9219 -0.9219 1.8082 1.8082 2.0809 2.0809 2.5745 2.5745 2.7080 2.7080 2.8319 2.8319 2.9929 2.9929 3.5776 3.5776 3.7425 3.7425 3.8846 3.8846 4.4620 4.4620 4.8059 4.8059 6.0788 6.0788 13.0039 13.0039 k = 0.3750 0.3750-0.0000 ( 8250 PWs) bands (ev): -15.2065 -15.2065 -12.2394 -12.2394 -12.1671 -12.1671 -11.0251 -11.0251 -7.2263 -7.2263 -3.8620 -3.8620 -1.7171 -1.7171 -1.0131 -1.0131 1.8212 1.8212 2.0981 2.0981 2.6008 2.6008 2.7222 2.7222 2.8914 2.8914 3.0012 3.0012 3.6470 3.6470 3.7394 3.7394 3.9374 3.9374 4.4337 4.4337 4.8155 4.8155 6.0875 6.0875 12.9781 12.9781 k = 0.3646 0.3646-0.0000 ( 8266 PWs) bands (ev): -15.2243 -15.2243 -12.2286 -12.2286 -12.1502 -12.1502 -11.0061 -11.0061 -7.2257 -7.2257 -3.8700 -3.8700 -1.8032 -1.8032 -1.1070 -1.1070 1.8333 1.8333 2.1172 2.1172 2.6155 2.6155 2.7346 2.7346 2.9725 2.9725 3.0101 3.0101 3.6790 3.6790 3.7612 3.7612 4.0013 4.0013 4.4059 4.4059 4.8270 4.8270 6.0969 6.0969 12.9506 12.9506 k = 0.3542 0.3542-0.0000 ( 8262 PWs) bands (ev): -15.2430 -15.2430 -12.2172 -12.2172 -12.1329 -12.1329 -10.9852 -10.9852 -7.2250 -7.2250 -3.8786 -3.8786 -1.8910 -1.8910 -1.2031 -1.2031 1.8454 1.8454 2.1373 2.1373 2.6167 2.6167 2.7574 2.7574 3.0192 3.0192 3.0638 3.0638 3.6755 3.6755 3.8043 3.8043 4.0767 4.0767 4.3802 4.3802 4.8404 4.8404 6.1071 6.1071 12.9213 12.9213 k = 0.3438 0.3437-0.0000 ( 8258 PWs) bands (ev): -15.2623 -15.2623 -12.2053 -12.2053 -12.1153 -12.1153 -10.9627 -10.9627 -7.2242 -7.2242 -3.8880 -3.8880 -1.9797 -1.9797 -1.3010 -1.3010 1.8578 1.8578 2.1584 2.1584 2.6090 2.6090 2.7897 2.7897 3.0292 3.0292 3.1594 3.1594 3.6628 3.6628 3.8430 3.8430 4.1618 4.1618 4.3585 4.3585 4.8558 4.8558 6.1181 6.1181 12.8906 12.8906 k = 0.3333 0.3333-0.0000 ( 8258 PWs) bands (ev): -15.2821 -15.2821 -12.1929 -12.1929 -12.0976 -12.0976 -10.9384 -10.9384 -7.2233 -7.2233 -3.8982 -3.8982 -2.0689 -2.0689 -1.4002 -1.4002 1.8708 1.8708 2.1801 2.1801 2.5971 2.5971 2.8278 2.8278 3.0396 3.0396 3.2560 3.2560 3.6480 3.6480 3.8726 3.8726 4.2533 4.2533 4.3427 4.3427 4.8731 4.8731 6.1298 6.1298 12.8584 12.8584 k = 0.3229 0.3229-0.0000 ( 8264 PWs) bands (ev): -15.3023 -15.3023 -12.1800 -12.1800 -12.0800 -12.0800 -10.9124 -10.9124 -7.2222 -7.2222 -3.9092 -3.9092 -2.1579 -2.1579 -1.5004 -1.5004 1.8842 1.8842 2.2025 2.2025 2.5839 2.5839 2.8693 2.8693 3.0505 3.0505 3.3500 3.3500 3.6330 3.6330 3.8945 3.8945 4.3314 4.3314 4.3513 4.3513 4.8930 4.8930 6.1423 6.1423 12.8250 12.8250 k = 0.3125 0.3125-0.0000 ( 8268 PWs) bands (ev): -15.3228 -15.3228 -12.1667 -12.1667 -12.0627 -12.0627 -10.8846 -10.8846 -7.2209 -7.2209 -3.9211 -3.9211 -2.2465 -2.2465 -1.6012 -1.6012 1.8979 1.8979 2.2256 2.2256 2.5706 2.5706 2.9131 2.9131 3.0617 3.0617 3.4364 3.4364 3.6199 3.6199 3.9123 3.9123 4.3334 4.3334 4.4452 4.4452 4.9159 4.9159 6.1556 6.1556 12.7905 12.7905 k = 0.3021 0.3021-0.0000 ( 8276 PWs) bands (ev): -15.3436 -15.3436 -12.1530 -12.1530 -12.0458 -12.0458 -10.8553 -10.8553 -7.2195 -7.2195 -3.9340 -3.9340 -2.3340 -2.3340 -1.7022 -1.7022 1.9117 1.9117 2.2492 2.2492 2.5581 2.5581 2.9583 2.9583 3.0733 3.0733 3.5048 3.5048 3.6133 3.6133 3.9321 3.9321 4.3420 4.3420 4.5395 4.5395 4.9429 4.9429 6.1695 6.1695 12.7551 12.7551 k = 0.2917 0.2917-0.0000 ( 8272 PWs) bands (ev): -15.3644 -15.3644 -12.1390 -12.1390 -12.0294 -12.0294 -10.8243 -10.8243 -7.2179 -7.2179 -3.9478 -3.9478 -2.4202 -2.4202 -1.8031 -1.8031 1.9252 1.9252 2.2734 2.2734 2.5466 2.5466 3.0042 3.0042 3.0853 3.0853 3.5375 3.5375 3.6245 3.6245 3.9622 3.9622 4.3581 4.3581 4.6300 4.6300 4.9757 4.9757 6.1842 6.1842 12.7188 12.7188 k = 0.2812 0.2812-0.0000 ( 8276 PWs) bands (ev): -15.3853 -15.3853 -12.1246 -12.1246 -12.0135 -12.0135 -10.7918 -10.7918 -7.2161 -7.2161 -3.9627 -3.9627 -2.5047 -2.5047 -1.9036 -1.9036 1.9382 1.9382 2.2979 2.2979 2.5365 2.5365 3.0496 3.0496 3.0975 3.0975 3.5372 3.5372 3.6459 3.6459 4.0088 4.0088 4.3807 4.3807 4.7138 4.7138 5.0168 5.0168 6.1995 6.1995 12.6818 12.6818 k = 0.2708 0.2708-0.0000 ( 8280 PWs) bands (ev): -15.4060 -15.4060 -12.1099 -12.1099 -11.9984 -11.9984 -10.7580 -10.7580 -7.2142 -7.2142 -3.9786 -3.9786 -2.5870 -2.5870 -2.0034 -2.0034 1.9506 1.9506 2.3224 2.3224 2.5278 2.5278 3.0935 3.0935 3.1100 3.1100 3.5261 3.5261 3.6582 3.6582 4.0710 4.0710 4.4090 4.4090 4.7879 4.7879 5.0688 5.0688 6.2156 6.2156 12.6444 12.6444 k = 0.2604 0.2604-0.0000 ( 8272 PWs) bands (ev): -15.4266 -15.4266 -12.0950 -12.0950 -11.9839 -11.9839 -10.7229 -10.7229 -7.2121 -7.2121 -3.9958 -3.9958 -2.6669 -2.6669 -2.1021 -2.1021 1.9621 1.9621 2.3467 2.3467 2.5209 2.5209 3.1225 3.1225 3.1346 3.1346 3.5123 3.5123 3.6618 3.6618 4.1416 4.1416 4.4427 4.4427 4.8511 4.8511 5.1331 5.1331 6.2322 6.2322 12.6066 12.6066 k = 0.2500 0.2500-0.0000 ( 8286 PWs) bands (ev): -15.4470 -15.4470 -12.0800 -12.0800 -11.9702 -11.9702 -10.6867 -10.6867 -7.2098 -7.2098 -4.0142 -4.0142 -2.7441 -2.7441 -2.1994 -2.1994 1.9725 1.9725 2.3702 2.3702 2.5158 2.5158 3.1353 3.1353 3.1707 3.1707 3.4978 3.4978 3.6631 3.6631 4.2133 4.2133 4.4818 4.4818 4.9051 4.9051 5.2082 5.2082 6.2495 6.2495 12.5686 12.5686 k = 0.2396 0.2396-0.0000 ( 8274 PWs) bands (ev): -15.4670 -15.4670 -12.0649 -12.0649 -11.9572 -11.9572 -10.6495 -10.6495 -7.2074 -7.2074 -4.0339 -4.0339 -2.8182 -2.8182 -2.2952 -2.2952 1.9819 1.9819 2.3922 2.3922 2.5129 2.5129 3.1481 3.1481 3.2001 3.2001 3.4835 3.4835 3.6676 3.6676 4.2808 4.2808 4.5264 4.5264 4.9534 4.9534 5.2909 5.2909 6.2674 6.2674 12.5307 12.5307 k = 0.2292 0.2292-0.0000 ( 8280 PWs) bands (ev): -15.4867 -15.4867 -12.0497 -12.0497 -11.9451 -11.9451 -10.6115 -10.6115 -7.2049 -7.2049 -4.0550 -4.0550 -2.8891 -2.8891 -2.3891 -2.3891 1.9902 1.9902 2.4119 2.4119 2.5125 2.5125 3.1609 3.1609 3.2212 3.2212 3.4695 3.4695 3.6794 3.6794 4.3412 4.3412 4.5756 4.5756 5.0001 5.0001 5.3780 5.3780 6.2859 6.2859 12.4928 12.4928 k = 0.2188 0.2187-0.0000 ( 8284 PWs) bands (ev): -15.5059 -15.5059 -12.0346 -12.0346 -11.9337 -11.9337 -10.5729 -10.5729 -7.2022 -7.2022 -4.0775 -4.0775 -2.9564 -2.9564 -2.4809 -2.4809 1.9973 1.9973 2.4283 2.4283 2.5150 2.5150 3.1737 3.1737 3.2336 3.2336 3.4562 3.4562 3.7003 3.7003 4.3939 4.3939 4.6273 4.6273 5.0479 5.0479 5.4670 5.4670 6.3049 6.3049 12.4553 12.4553 k = 0.2083 0.2083-0.0000 ( 8274 PWs) bands (ev): -15.5245 -15.5245 -12.0195 -12.0195 -11.9231 -11.9231 -10.5339 -10.5339 -7.1994 -7.1994 -4.1014 -4.1014 -3.0199 -3.0199 -2.5703 -2.5703 2.0032 2.0032 2.4408 2.4408 2.5204 2.5204 3.1863 3.1863 3.2387 3.2387 3.4436 3.4436 3.7301 3.7301 4.4403 4.4403 4.6786 4.6786 5.0988 5.0988 5.5564 5.5564 6.3244 6.3244 12.4182 12.4182 k = 0.1979 0.1979-0.0000 ( 8274 PWs) bands (ev): -15.5426 -15.5426 -12.0046 -12.0046 -11.9132 -11.9132 -10.4947 -10.4947 -7.1966 -7.1966 -4.1266 -4.1266 -3.0795 -3.0795 -2.6570 -2.6570 2.0080 2.0080 2.4495 2.4495 2.5280 2.5280 3.1988 3.1988 3.2386 3.2386 3.4317 3.4317 3.7671 3.7671 4.4821 4.4821 4.7265 4.7265 5.1537 5.1537 5.6452 5.6452 6.3444 6.3444 12.3818 12.3818 k = 0.1875 0.1875-0.0000 ( 8272 PWs) bands (ev): -15.5601 -15.5601 -11.9900 -11.9900 -11.9041 -11.9041 -10.4555 -10.4555 -7.1937 -7.1937 -4.1532 -4.1532 -3.1351 -3.1351 -2.7409 -2.7409 2.0117 2.0117 2.4555 2.4555 2.5362 2.5362 3.2109 3.2109 3.2360 3.2360 3.4205 3.4205 3.8092 3.8092 4.5210 4.5210 4.7696 4.7696 5.2125 5.2125 5.7327 5.7327 6.3648 6.3648 12.3461 12.3461 k = 0.1771 0.1771-0.0000 ( 8288 PWs) bands (ev): -15.5768 -15.5768 -11.9756 -11.9756 -11.8957 -11.8957 -10.4166 -10.4166 -7.1907 -7.1907 -4.1810 -4.1810 -3.1866 -3.1866 -2.8217 -2.8217 2.0145 2.0145 2.4596 2.4596 2.5437 2.5437 3.2222 3.2222 3.2335 3.2335 3.4102 3.4102 3.8543 3.8543 4.5582 4.5582 4.8073 4.8073 5.2741 5.2741 5.8183 5.8183 6.3856 6.3856 12.3113 12.3113 k = 0.1667 0.1667-0.0000 ( 8286 PWs) bands (ev): -15.5929 -15.5929 -11.9615 -11.9615 -11.8880 -11.8880 -10.3781 -10.3781 -7.1877 -7.1877 -4.2098 -4.2098 -3.2339 -3.2339 -2.8992 -2.8992 2.0163 2.0163 2.4627 2.4627 2.5492 2.5492 3.2280 3.2280 3.2371 3.2371 3.4007 3.4007 3.9006 3.9006 4.5946 4.5946 4.8400 4.8400 5.3372 5.3372 5.9017 5.9017 6.4067 6.4067 12.2775 12.2776 k = 0.1562 0.1562-0.0000 ( 8276 PWs) bands (ev): -15.6082 -15.6082 -11.9479 -11.9479 -11.8810 -11.8810 -10.3404 -10.3404 -7.1847 -7.1847 -4.2395 -4.2395 -3.2771 -3.2771 -2.9731 -2.9731 2.0173 2.0173 2.4652 2.4652 2.5522 2.5522 3.2288 3.2288 3.2474 3.2474 3.3920 3.3920 3.9467 3.9467 4.6307 4.6307 4.8683 4.8683 5.4003 5.4003 5.9825 5.9825 6.4280 6.4280 12.2450 12.2450 k = 0.1458 0.1458-0.0000 ( 8280 PWs) bands (ev): -15.6226 -15.6226 -11.9348 -11.9348 -11.8745 -11.8745 -10.3035 -10.3035 -7.1817 -7.1817 -4.2696 -4.2696 -3.3163 -3.3163 -3.0433 -3.0433 2.0175 2.0175 2.4674 2.4674 2.5526 2.5526 3.2313 3.2313 3.2581 3.2581 3.3842 3.3842 3.9916 3.9916 4.6668 4.6668 4.8929 4.8929 5.4621 5.4621 6.0602 6.0602 6.4495 6.4495 12.2138 12.2138 k = 0.1354 0.1354-0.0000 ( 8286 PWs) bands (ev): -15.6362 -15.6362 -11.9223 -11.9223 -11.8687 -11.8687 -10.2679 -10.2679 -7.1788 -7.1788 -4.2999 -4.2999 -3.3517 -3.3517 -3.1095 -3.1095 2.0170 2.0170 2.4693 2.4693 2.5505 2.5505 3.2360 3.2360 3.2684 3.2684 3.3772 3.3772 4.0343 4.0343 4.7032 4.7032 4.9145 4.9145 5.5215 5.5215 6.1347 6.1347 6.4711 6.4711 12.1840 12.1840 k = 0.1250 0.1250-0.0000 ( 8283 PWs) bands (ev): -15.6490 -15.6490 -11.9103 -11.9103 -11.8634 -11.8634 -10.2337 -10.2337 -7.1760 -7.1760 -4.3301 -4.3301 -3.3833 -3.3833 -3.1716 -3.1716 2.0159 2.0159 2.4712 2.4712 2.5462 2.5462 3.2431 3.2431 3.2783 3.2783 3.3709 3.3709 4.0742 4.0742 4.7397 4.7397 4.9335 4.9335 5.5776 5.5776 6.2055 6.2055 6.4925 6.4925 12.1557 12.1557 k = 0.1146 0.1146-0.0000 ( 8287 PWs) bands (ev): -15.6608 -15.6608 -11.8991 -11.8991 -11.8587 -11.8587 -10.2012 -10.2012 -7.1733 -7.1733 -4.3597 -4.3597 -3.4115 -3.4115 -3.2294 -3.2294 2.0143 2.0143 2.4729 2.4729 2.5404 2.5404 3.2519 3.2519 3.2876 3.2876 3.3655 3.3655 4.1109 4.1109 4.7763 4.7763 4.9504 4.9504 5.6298 5.6298 6.2723 6.2723 6.5136 6.5136 12.1291 12.1291 k = 0.1042 0.1042-0.0000 ( 8279 PWs) bands (ev): -15.6717 -15.6717 -11.8886 -11.8886 -11.8544 -11.8544 -10.1706 -10.1706 -7.1707 -7.1707 -4.3883 -4.3883 -3.4364 -3.4364 -3.2827 -3.2827 2.0123 2.0123 2.4744 2.4744 2.5334 2.5334 3.2621 3.2621 3.2962 3.2962 3.3607 3.3607 4.1442 4.1442 4.8125 4.8125 4.9653 4.9653 5.6777 5.6777 6.3348 6.3348 6.5343 6.5343 12.1042 12.1042 k = 0.0938 0.0937-0.0000 ( 8287 PWs) bands (ev): -15.6816 -15.6816 -11.8789 -11.8789 -11.8507 -11.8507 -10.1420 -10.1420 -7.1682 -7.1682 -4.4156 -4.4156 -3.4583 -3.4583 -3.3314 -3.3314 2.0101 2.0101 2.4758 2.4758 2.5258 2.5258 3.2730 3.2730 3.3042 3.3042 3.3567 3.3567 4.1738 4.1738 4.8479 4.8479 4.9785 4.9785 5.7211 5.7211 6.3926 6.3926 6.5541 6.5541 12.0811 12.0811 k = 0.0833 0.0833-0.0000 ( 8281 PWs) bands (ev): -15.6905 -15.6905 -11.8701 -11.8701 -11.8474 -11.8474 -10.1158 -10.1158 -7.1660 -7.1660 -4.4412 -4.4412 -3.4772 -3.4772 -3.3753 -3.3753 2.0076 2.0076 2.4771 2.4771 2.5180 2.5180 3.2842 3.2842 3.3114 3.3114 3.3533 3.3533 4.1999 4.1999 4.8818 4.8818 4.9902 4.9902 5.7597 5.7597 6.4455 6.4455 6.5730 6.5730 12.0599 12.0599 k = 0.0729 0.0729-0.0000 ( 8281 PWs) bands (ev): -15.6984 -15.6984 -11.8622 -11.8622 -11.8445 -11.8445 -10.0922 -10.0922 -7.1639 -7.1639 -4.4646 -4.4646 -3.4935 -3.4935 -3.4144 -3.4144 2.0051 2.0051 2.4782 2.4782 2.5104 2.5104 3.2950 3.2950 3.3178 3.3178 3.3507 3.3507 4.2225 4.2225 4.9138 4.9138 5.0003 5.0003 5.7936 5.7936 6.4930 6.4930 6.5905 6.5905 12.0405 12.0405 k = 0.0625 0.0625-0.0000 ( 8289 PWs) bands (ev): -15.7053 -15.7053 -11.8552 -11.8552 -11.8421 -11.8421 -10.0713 -10.0713 -7.1621 -7.1621 -4.4857 -4.4857 -3.5073 -3.5073 -3.4484 -3.4484 2.0026 2.0026 2.4792 2.4792 2.5034 2.5034 3.3051 3.3051 3.3233 3.3233 3.3488 3.3488 4.2416 4.2416 4.9431 4.9431 5.0090 5.0090 5.8227 5.8227 6.5349 6.5349 6.6065 6.6065 12.0230 12.0232 k = 0.0521 0.0521-0.0000 ( 8289 PWs) bands (ev): -15.7112 -15.7112 -11.8493 -11.8493 -11.8401 -11.8401 -10.0533 -10.0533 -7.1606 -7.1606 -4.5040 -4.5040 -3.5187 -3.5187 -3.4774 -3.4774 2.0002 2.0002 2.4800 2.4800 2.4971 2.4971 3.3140 3.3140 3.3277 3.3277 3.3477 3.3477 4.2575 4.2575 4.9692 4.9692 5.0163 5.0163 5.8471 5.8471 6.5709 6.5709 6.6206 6.6206 12.0077 12.0100 k = 0.0417 0.0417-0.0000 ( 8281 PWs) bands (ev): -15.7160 -15.7160 -11.8444 -11.8444 -11.8384 -11.8384 -10.0383 -10.0383 -7.1593 -7.1593 -4.5194 -4.5194 -3.5279 -3.5279 -3.5012 -3.5012 1.9982 1.9982 2.4807 2.4807 2.4918 2.4918 3.3215 3.3215 3.3310 3.3310 3.3475 3.3475 4.2703 4.2703 4.9914 4.9914 5.0223 5.0223 5.8670 5.8670 6.6007 6.6007 6.6325 6.6325 11.9974 12.0002 k = 0.0312 0.0312-0.0000 ( 8273 PWs) bands (ev): -15.7198 -15.7198 -11.8405 -11.8405 -11.8371 -11.8371 -10.0266 -10.0266 -7.1582 -7.1582 -4.5316 -4.5316 -3.5349 -3.5349 -3.5198 -3.5198 1.9965 1.9965 2.4812 2.4812 2.4875 2.4875 3.3273 3.3273 3.3329 3.3329 3.3483 3.3483 4.2801 4.2801 5.0092 5.0092 5.0269 5.0269 5.8822 5.8822 6.6242 6.6242 6.6420 6.6420 11.9848 11.9880 k = 0.0208 0.0208-0.0000 ( 8267 PWs) bands (ev): -15.7225 -15.7225 -11.8377 -11.8377 -11.8362 -11.8362 -10.0181 -10.0181 -7.1575 -7.1575 -4.5404 -4.5404 -3.5399 -3.5399 -3.5331 -3.5331 1.9952 1.9952 2.4816 2.4816 2.4844 2.4844 3.3313 3.3313 3.3339 3.3339 3.3495 3.3495 4.2870 4.2870 5.0222 5.0222 5.0302 5.0302 5.8931 5.8931 6.6411 6.6411 6.6490 6.6490 11.9758 11.9772 k = 0.0104 0.0104-0.0000 ( 8279 PWs) bands (ev): -15.7241 -15.7241 -11.8361 -11.8361 -11.8357 -11.8357 -10.0130 -10.0130 -7.1570 -7.1570 -4.5458 -4.5458 -3.5428 -3.5428 -3.5411 -3.5411 1.9944 1.9944 2.4818 2.4818 2.4825 2.4825 3.3336 3.3336 3.3343 3.3343 3.3506 3.3506 4.2911 4.2911 5.0302 5.0302 5.0322 5.0322 5.8996 5.8996 6.6512 6.6512 6.6532 6.6532 11.9684 11.9694 k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -15.7246 -15.7246 -11.8355 -11.8355 -11.8355 -11.8355 -10.0113 -10.0113 -7.1569 -7.1569 -4.5475 -4.5475 -3.5438 -3.5438 -3.5438 -3.5438 1.9941 1.9941 2.4819 2.4819 2.4819 2.4819 3.3344 3.3344 3.3344 3.3344 3.3510 3.3510 4.2924 4.2924 5.0328 5.0328 5.0328 5.0328 5.9017 5.9017 6.6546 6.6546 6.6546 6.6546 11.9663 11.9663 k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -15.7246 -15.7246 -11.8355 -11.8355 -11.8355 -11.8355 -10.0113 -10.0113 -7.1569 -7.1569 -4.5475 -4.5475 -3.5438 -3.5438 -3.5438 -3.5438 1.9941 1.9941 2.4819 2.4819 2.4819 2.4819 3.3344 3.3344 3.3344 3.3344 3.3510 3.3510 4.2924 4.2924 5.0328 5.0328 5.0328 5.0328 5.9017 5.9017 6.6546 6.6546 6.6546 6.6546 11.9663 11.9663 k = 0.0085 0.0085 0.0085 ( 8277 PWs) bands (ev): -15.7241 -15.7241 -11.8359 -11.8359 -11.8359 -11.8359 -10.0130 -10.0130 -7.1570 -7.1570 -4.5458 -4.5458 -3.5423 -3.5423 -3.5417 -3.5417 1.9944 1.9944 2.4818 2.4818 2.4825 2.4825 3.3336 3.3336 3.3343 3.3343 3.3506 3.3506 4.2911 4.2911 5.0302 5.0302 5.0322 5.0322 5.8996 5.8996 6.6519 6.6519 6.6526 6.6526 11.9686 11.9693 k = 0.0169 0.0169 0.0169 ( 8265 PWs) bands (ev): -15.7225 -15.7225 -11.8371 -11.8371 -11.8369 -11.8369 -10.0180 -10.0180 -7.1575 -7.1575 -4.5404 -4.5404 -3.5377 -3.5377 -3.5354 -3.5354 1.9952 1.9952 2.4814 2.4814 2.4845 2.4845 3.3312 3.3312 3.3339 3.3339 3.3496 3.3496 4.2870 4.2870 5.0222 5.0222 5.0303 5.0303 5.8932 5.8932 6.6437 6.6437 6.6464 6.6464 11.9765 11.9779 k = 0.0254 0.0254 0.0254 ( 8277 PWs) bands (ev): -15.7198 -15.7198 -11.8390 -11.8390 -11.8386 -11.8386 -10.0265 -10.0265 -7.1582 -7.1582 -4.5316 -4.5316 -3.5300 -3.5300 -3.5250 -3.5250 1.9964 1.9964 2.4808 2.4808 2.4878 2.4878 3.3273 3.3273 3.3325 3.3325 3.3488 3.3488 4.2801 4.2801 5.0092 5.0092 5.0271 5.0271 5.8825 5.8825 6.6301 6.6301 6.6362 6.6362 11.9896 11.9927 k = 0.0339 0.0339 0.0339 ( 8277 PWs) bands (ev): -15.7161 -15.7161 -11.8417 -11.8417 -11.8410 -11.8410 -10.0383 -10.0383 -7.1592 -7.1592 -4.5192 -4.5192 -3.5194 -3.5194 -3.5104 -3.5104 1.9981 1.9981 2.4799 2.4799 2.4924 2.4924 3.3219 3.3219 3.3291 3.3291 3.3492 3.3492 4.2704 4.2704 4.9914 4.9914 5.0228 5.0228 5.8676 5.8676 6.6111 6.6111 6.6220 6.6220 12.0029 12.0085 k = 0.0424 0.0424 0.0424 ( 8277 PWs) bands (ev): -15.7113 -15.7113 -11.8451 -11.8451 -11.8441 -11.8441 -10.0533 -10.0533 -7.1605 -7.1605 -4.5034 -4.5034 -3.5057 -3.5057 -3.4917 -3.4917 2.0000 2.0000 2.4785 2.4785 2.4984 2.4984 3.3153 3.3153 3.3236 3.3236 3.3510 3.3510 4.2577 4.2577 4.9691 4.9691 5.0173 5.0173 5.8485 5.8485 6.5868 6.5868 6.6038 6.6038 12.0174 12.0322 k = 0.0508 0.0508 0.0508 ( 8277 PWs) bands (ev): -15.7054 -15.7054 -11.8493 -11.8493 -11.8478 -11.8478 -10.0715 -10.0715 -7.1621 -7.1621 -4.4843 -4.4843 -3.4889 -3.4889 -3.4689 -3.4689 2.0021 2.0021 2.4765 2.4765 2.5058 2.5058 3.3075 3.3075 3.3164 3.3164 3.3540 3.3540 4.2418 4.2418 4.9428 4.9428 5.0107 5.0107 5.8253 5.8253 6.5573 6.5573 6.5817 6.5817 12.0351 12.0495 k = 0.0593 0.0593 0.0593 ( 8271 PWs) bands (ev): -15.6985 -15.6985 -11.8541 -11.8541 -11.8521 -11.8521 -10.0929 -10.0929 -7.1639 -7.1639 -4.4618 -4.4618 -3.4692 -3.4692 -3.4422 -3.4422 2.0042 2.0042 2.4738 2.4738 2.5146 2.5146 3.2988 3.2988 3.3079 3.3079 3.3579 3.3579 4.2226 4.2226 4.9132 4.9132 5.0032 5.0032 5.7980 5.7980 6.5228 6.5228 6.5559 6.5559 12.0568 12.0674 k = 0.0678 0.0678 0.0678 ( 8277 PWs) bands (ev): -15.6906 -15.6906 -11.8597 -11.8597 -11.8571 -11.8571 -10.1172 -10.1172 -7.1659 -7.1659 -4.4361 -4.4361 -3.4465 -3.4465 -3.4116 -3.4116 2.0061 2.0061 2.4701 2.4701 2.5249 2.5249 3.2895 3.2895 3.2985 3.2985 3.3627 3.3627 4.1997 4.1997 4.8809 4.8809 4.9947 4.9947 5.7667 5.7667 6.4834 6.4834 6.5264 6.5264 12.0813 12.0865 k = 0.0763 0.0763 0.0763 ( 8277 PWs) bands (ev): -15.6816 -15.6816 -11.8660 -11.8660 -11.8627 -11.8627 -10.1444 -10.1444 -7.1681 -7.1681 -4.4072 -4.4072 -3.4209 -3.4209 -3.3771 -3.3771 2.0075 2.0075 2.4652 2.4652 2.5367 2.5367 3.2797 3.2797 3.2884 3.2884 3.3681 3.3681 4.1730 4.1730 4.8466 4.8466 4.9855 4.9855 5.7315 5.7315 6.4393 6.4393 6.4934 6.4934 12.1107 12.1138 k = 0.0847 0.0847 0.0847 ( 8271 PWs) bands (ev): -15.6715 -15.6715 -11.8728 -11.8728 -11.8688 -11.8688 -10.1743 -10.1743 -7.1705 -7.1705 -4.3753 -4.3753 -3.3924 -3.3924 -3.3389 -3.3389 2.0082 2.0082 2.4588 2.4588 2.5501 2.5501 3.2700 3.2700 3.2781 3.2781 3.3743 3.3743 4.1421 4.1421 4.8109 4.8109 4.9755 4.9755 5.6926 5.6926 6.3906 6.3906 6.4569 6.4569 12.1396 12.1431 k = 0.0932 0.0932 0.0932 ( 8283 PWs) bands (ev): -15.6605 -15.6605 -11.8804 -11.8804 -11.8756 -11.8756 -10.2070 -10.2070 -7.1730 -7.1730 -4.3404 -4.3404 -3.3609 -3.3609 -3.2970 -3.2970 2.0079 2.0079 2.4508 2.4508 2.5651 2.5651 3.2604 3.2604 3.2677 3.2677 3.3811 3.3811 4.1067 4.1067 4.7747 4.7747 4.9650 4.9650 5.6499 5.6499 6.3375 6.3375 6.4171 6.4171 12.1730 12.1749 k = 0.1017 0.1017 0.1017 ( 8283 PWs) bands (ev): -15.6484 -15.6484 -11.8885 -11.8885 -11.8828 -11.8828 -10.2421 -10.2421 -7.1756 -7.1756 -4.3027 -4.3027 -3.3267 -3.3267 -3.2516 -3.2516 2.0063 2.0063 2.4408 2.4408 2.5819 2.5819 3.2515 3.2515 3.2577 3.2577 3.3886 3.3886 4.0667 4.0667 4.7386 4.7386 4.9539 4.9539 5.6038 5.6038 6.2803 6.2803 6.3741 6.3741 12.2093 12.2117 k = 0.1102 0.1102 0.1102 ( 8280 PWs) bands (ev): -15.6354 -15.6354 -11.8971 -11.8971 -11.8906 -11.8906 -10.2795 -10.2795 -7.1783 -7.1783 -4.2622 -4.2622 -3.2896 -3.2896 -3.2029 -3.2029 2.0030 2.0030 2.4287 2.4287 2.6004 2.6004 3.2435 3.2435 3.2483 3.2483 3.3966 3.3966 4.0220 4.0220 4.7031 4.7031 4.9423 4.9423 5.5544 5.5544 6.2192 6.2192 6.3281 6.3281 12.2487 12.2505 k = 0.1186 0.1186 0.1186 ( 8265 PWs) bands (ev): -15.6213 -15.6213 -11.9063 -11.9063 -11.8988 -11.8988 -10.3193 -10.3193 -7.1811 -7.1811 -4.2190 -4.2190 -3.2497 -3.2497 -3.1508 -3.1508 1.9978 1.9978 2.4141 2.4141 2.6209 2.6209 3.2368 3.2368 3.2399 3.2399 3.4052 3.4052 3.9725 3.9725 4.6687 4.6687 4.9304 4.9304 5.5020 5.5020 6.1544 6.1544 6.2792 6.2792 12.2898 12.2917 k = 0.1271 0.1271 0.1271 ( 8277 PWs) bands (ev): -15.6063 -15.6063 -11.9160 -11.9160 -11.9075 -11.9075 -10.3611 -10.3611 -7.1839 -7.1839 -4.1733 -4.1733 -3.2071 -3.2071 -3.0956 -3.0956 1.9904 1.9904 2.3969 2.3969 2.6433 2.6433 3.2315 3.2315 3.2326 3.2326 3.4143 3.4143 3.9183 3.9183 4.6355 4.6355 4.9180 4.9180 5.4466 5.4466 6.0863 6.0863 6.2274 6.2274 12.3337 12.3442 k = 0.1356 0.1356 0.1356 ( 8277 PWs) bands (ev): -15.5904 -15.5904 -11.9261 -11.9261 -11.9165 -11.9165 -10.4048 -10.4048 -7.1867 -7.1867 -4.1251 -4.1251 -3.1618 -3.1618 -3.0374 -3.0374 1.9806 1.9806 2.3770 2.3770 2.6677 2.6677 3.2267 3.2267 3.2280 3.2280 3.4240 3.4240 3.8598 3.8598 4.6037 4.6037 4.9053 4.9053 5.3888 5.3888 6.0150 6.0150 6.1729 6.1729 12.3798 12.3887 k = 0.1441 0.1441 0.1441 ( 8265 PWs) bands (ev): -15.5735 -15.5735 -11.9366 -11.9366 -11.9260 -11.9260 -10.4504 -10.4504 -7.1894 -7.1894 -4.0746 -4.0746 -3.1138 -3.1138 -2.9764 -2.9764 1.9681 1.9681 2.3544 2.3544 2.6940 2.6940 3.2224 3.2224 3.2263 3.2263 3.4341 3.4341 3.7975 3.7975 4.5732 4.5732 4.8923 4.8923 5.3288 5.3288 5.9410 5.9410 6.1159 6.1159 12.4278 12.4283 k = 0.1525 0.1525 0.1525 ( 8274 PWs) bands (ev): -15.5556 -15.5556 -11.9475 -11.9475 -11.9358 -11.9358 -10.4976 -10.4976 -7.1921 -7.1921 -4.0218 -4.0218 -3.0633 -3.0633 -2.9127 -2.9127 1.9528 1.9528 2.3290 2.3290 2.7223 2.7223 3.2196 3.2196 3.2265 3.2265 3.4447 3.4447 3.7318 3.7318 4.5437 4.5437 4.8787 4.8787 5.2671 5.2671 5.8647 5.8647 6.0565 6.0565 12.4783 12.4784 k = 0.1610 0.1610 0.1610 ( 8265 PWs) bands (ev): -15.5369 -15.5369 -11.9588 -11.9588 -11.9459 -11.9459 -10.5463 -10.5463 -7.1946 -7.1946 -3.9668 -3.9668 -3.0102 -3.0102 -2.8464 -2.8464 1.9347 1.9347 2.3009 2.3009 2.7523 2.7523 3.2183 3.2183 3.2285 3.2285 3.4558 3.4558 3.6636 3.6636 4.5148 4.5148 4.8646 4.8646 5.2041 5.2041 5.7864 5.7864 5.9948 5.9948 12.5307 12.5400 k = 0.1695 0.1695 0.1695 ( 8262 PWs) bands (ev): -15.5173 -15.5173 -11.9704 -11.9704 -11.9563 -11.9563 -10.5964 -10.5964 -7.1970 -7.1970 -3.9097 -3.9097 -2.9546 -2.9546 -2.7778 -2.7778 1.9138 1.9138 2.2703 2.2703 2.7838 2.7838 3.2183 3.2183 3.2324 3.2324 3.4673 3.4673 3.5938 3.5938 4.4862 4.4862 4.8497 4.8497 5.1406 5.1406 5.7066 5.7066 5.9309 5.9309 12.5848 12.5922 k = 0.1780 0.1780 0.1780 ( 8277 PWs) bands (ev): -15.4968 -15.4968 -11.9822 -11.9822 -11.9670 -11.9670 -10.6478 -10.6478 -7.1993 -7.1993 -3.8506 -3.8506 -2.8966 -2.8966 -2.7069 -2.7069 1.8901 1.8901 2.2374 2.2374 2.8163 2.8163 3.2188 3.2188 3.2379 3.2379 3.4791 3.4791 3.5238 3.5238 4.4571 4.4571 4.8337 4.8337 5.0771 5.0771 5.6260 5.6260 5.8649 5.8649 12.6404 12.6404 k = 0.1864 0.1864 0.1864 ( 8280 PWs) bands (ev): -15.4755 -15.4755 -11.9942 -11.9942 -11.9778 -11.9778 -10.7003 -10.7003 -7.2013 -7.2013 -3.7896 -3.7896 -2.8362 -2.8362 -2.6340 -2.6340 1.8638 1.8638 2.2023 2.2023 2.8491 2.8491 3.2188 3.2188 3.2449 3.2449 3.4560 3.4560 3.4913 3.4913 4.4269 4.4269 4.8161 4.8161 5.0147 5.0147 5.5454 5.5454 5.7970 5.7970 12.6974 12.6977 k = 0.1949 0.1949 0.1949 ( 8277 PWs) bands (ev): -15.4534 -15.4534 -12.0065 -12.0065 -11.9889 -11.9889 -10.7539 -10.7539 -7.2031 -7.2031 -3.7268 -3.7268 -2.7735 -2.7735 -2.5592 -2.5592 1.8352 1.8352 2.1654 2.1654 2.8803 2.8803 3.2157 3.2157 3.2531 3.2531 3.3945 3.3945 3.5038 3.5038 4.3947 4.3947 4.7962 4.7962 4.9543 4.9543 5.4658 5.4658 5.7274 5.7274 12.7557 12.7559 k = 0.2034 0.2034 0.2034 ( 8277 PWs) bands (ev): -15.4305 -15.4305 -12.0188 -12.0188 -12.0000 -12.0000 -10.8082 -10.8082 -7.2047 -7.2047 -3.6622 -3.6622 -2.7084 -2.7084 -2.4826 -2.4826 1.8043 1.8043 2.1268 2.1268 2.9066 2.9066 3.2052 3.2052 3.2623 3.2623 3.3471 3.3471 3.5166 3.5166 4.3597 4.3597 4.7731 4.7731 4.8970 4.8970 5.3883 5.3883 5.6562 5.6562 12.8149 12.8179 k = 0.2119 0.2119 0.2119 ( 8283 PWs) bands (ev): -15.4069 -15.4069 -12.0313 -12.0313 -12.0113 -12.0113 -10.8634 -10.8634 -7.2060 -7.2060 -3.5960 -3.5960 -2.6412 -2.6412 -2.4044 -2.4044 1.7714 1.7714 2.0869 2.0869 2.9211 2.9211 3.1867 3.1867 3.2722 3.2722 3.3210 3.3210 3.5297 3.5297 4.3212 4.3212 4.7456 4.7456 4.8441 4.8441 5.3147 5.3147 5.5835 5.5835 12.8746 12.8803 k = 0.2203 0.2203 0.2203 ( 8277 PWs) bands (ev): -15.3826 -15.3826 -12.0439 -12.0439 -12.0227 -12.0227 -10.9191 -10.9191 -7.2070 -7.2070 -3.5282 -3.5282 -2.5718 -2.5718 -2.3248 -2.3248 1.7369 1.7369 2.0458 2.0458 2.9128 2.9128 3.1740 3.1740 3.2823 3.2823 3.3131 3.3131 3.5429 3.5429 4.2785 4.2785 4.7120 4.7120 4.7967 4.7967 5.2468 5.2468 5.5095 5.5095 12.9349 12.9410 k = 0.2288 0.2288 0.2288 ( 8280 PWs) bands (ev): -15.3575 -15.3575 -12.0565 -12.0565 -12.0341 -12.0341 -10.9754 -10.9754 -7.2077 -7.2077 -3.4590 -3.4590 -2.5003 -2.5003 -2.2439 -2.2439 1.7009 1.7009 2.0039 2.0039 2.8760 2.8760 3.1806 3.1806 3.2924 3.2924 3.3149 3.3149 3.5564 3.5564 4.2315 4.2315 4.6709 4.6709 4.7553 4.7553 5.1865 5.1865 5.4344 5.4344 12.9950 12.9962 k = 0.2373 0.2373 0.2373 ( 8274 PWs) bands (ev): -15.3318 -15.3318 -12.0690 -12.0690 -12.0454 -12.0454 -11.0321 -11.0321 -7.2081 -7.2081 -3.3884 -3.3884 -2.4267 -2.4267 -2.1619 -2.1619 1.6637 1.6637 1.9614 1.9614 2.8180 2.8180 3.2034 3.2034 3.3019 3.3019 3.3216 3.3216 3.5700 3.5700 4.1810 4.1810 4.6212 4.6212 4.7203 4.7203 5.1354 5.1354 5.3584 5.3584 13.0553 13.0638 k = 0.2458 0.2458 0.2458 ( 8273 PWs) bands (ev): -15.3055 -15.3055 -12.0816 -12.0816 -12.0568 -12.0568 -11.0890 -11.0890 -7.2082 -7.2082 -3.3166 -3.3166 -2.3511 -2.3511 -2.0788 -2.0788 1.6255 1.6255 1.9184 1.9184 2.7484 2.7484 3.2322 3.2322 3.3103 3.3103 3.3326 3.3326 3.5836 3.5836 4.1279 4.1279 4.5628 4.5628 4.6915 4.6915 5.0940 5.0940 5.2818 5.2818 13.1150 13.1203 k = 0.2542 0.2542 0.2542 ( 8273 PWs) bands (ev): -15.2787 -15.2787 -12.0941 -12.0941 -12.0681 -12.0681 -11.1461 -11.1461 -7.2079 -7.2079 -3.2436 -3.2436 -2.2737 -2.2737 -1.9949 -1.9949 1.5867 1.5867 1.8753 1.8753 2.6729 2.6729 3.2565 3.2565 3.3171 3.3171 3.3511 3.3511 3.5974 3.5974 4.0744 4.0744 4.4968 4.4968 4.6684 4.6684 5.0620 5.0620 5.2048 5.2048 13.1774 13.1916 k = 0.2627 0.2627 0.2627 ( 8273 PWs) bands (ev): -15.2513 -15.2513 -12.1064 -12.1064 -12.0793 -12.0793 -11.2032 -11.2032 -7.2073 -7.2073 -3.1695 -3.1695 -2.1944 -2.1944 -1.9103 -1.9103 1.5473 1.5473 1.8322 1.8322 2.5944 2.5944 3.2676 3.2676 3.3215 3.3215 3.3811 3.3811 3.6111 3.6111 4.0228 4.0228 4.4250 4.4250 4.6502 4.6502 5.0381 5.0381 5.1278 5.1278 13.2319 13.2451 k = 0.2712 0.2712 0.2712 ( 8261 PWs) bands (ev): -15.2235 -15.2235 -12.1187 -12.1187 -12.0904 -12.0904 -11.2603 -11.2603 -7.2064 -7.2064 -3.0945 -3.0945 -2.1133 -2.1133 -1.8251 -1.8251 1.5078 1.5078 1.7892 1.7892 2.5145 2.5145 3.2637 3.2637 3.3225 3.3225 3.4207 3.4207 3.6249 3.6249 3.9759 3.9759 4.3500 4.3500 4.6361 4.6361 5.0208 5.0208 5.0512 5.0512 13.2941 13.2982 k = 0.2797 0.2797 0.2797 ( 8261 PWs) bands (ev): -15.1952 -15.1952 -12.1307 -12.1307 -12.1013 -12.1013 -11.3172 -11.3172 -7.2051 -7.2051 -3.0187 -3.0187 -2.0305 -2.0305 -1.7394 -1.7394 1.4681 1.4681 1.7466 1.7466 2.4342 2.4342 3.2463 3.2463 3.3189 3.3189 3.4650 3.4650 3.6385 3.6385 3.9365 3.9365 4.2740 4.2740 4.6251 4.6251 4.9758 4.9758 5.0089 5.0089 13.3459 13.3478 k = 0.2881 0.2881 0.2881 ( 8276 PWs) bands (ev): -15.1666 -15.1666 -12.1426 -12.1426 -12.1121 -12.1121 -11.3737 -11.3737 -7.2035 -7.2035 -2.9421 -2.9421 -1.9461 -1.9461 -1.6534 -1.6534 1.4286 1.4286 1.7045 1.7045 2.3540 2.3540 3.2160 3.2160 3.3095 3.3095 3.5104 3.5104 3.6521 3.6521 3.9073 3.9073 4.1997 4.1997 4.6157 4.6157 4.9029 4.9029 5.0012 5.0012 13.3929 13.3930 k = 0.2966 0.2966 0.2966 ( 8276 PWs) bands (ev): -15.1377 -15.1377 -12.1542 -12.1542 -12.1226 -12.1226 -11.4299 -11.4299 -7.2017 -7.2017 -2.8650 -2.8650 -1.8601 -1.8601 -1.5671 -1.5671 1.3894 1.3894 1.6631 1.6631 2.2743 2.2743 3.1732 3.1732 3.2925 3.2925 3.5548 3.5548 3.6656 3.6656 3.8897 3.8897 4.1294 4.1294 4.6052 4.6052 4.8351 4.8351 4.9970 4.9970 13.4276 13.4277 k = 0.3051 0.3051 0.3051 ( 8276 PWs) bands (ev): -15.1086 -15.1086 -12.1656 -12.1656 -12.1330 -12.1330 -11.4855 -11.4855 -7.1995 -7.1995 -2.7875 -2.7875 -1.7726 -1.7726 -1.4808 -1.4808 1.3506 1.3506 1.6225 1.6225 2.1956 2.1956 3.1189 3.1189 3.2663 3.2663 3.5964 3.5964 3.6790 3.6790 3.8844 3.8844 4.0654 4.0654 4.5884 4.5884 4.7775 4.7775 4.9957 4.9957 13.4391 13.4391 k = 0.3136 0.3136 0.3136 ( 8261 PWs) bands (ev): -15.0794 -15.0794 -12.1767 -12.1767 -12.1430 -12.1430 -11.5404 -11.5404 -7.1971 -7.1971 -2.7097 -2.7097 -1.6837 -1.6837 -1.3944 -1.3944 1.3124 1.3124 1.5829 1.5829 2.1179 2.1179 3.0547 3.0547 3.2293 3.2293 3.6336 3.6336 3.6924 3.6924 3.8910 3.8910 4.0099 4.0099 4.5572 4.5572 4.7385 4.7385 4.9966 4.9966 13.4289 13.4289 k = 0.3220 0.3220 0.3220 ( 8255 PWs) bands (ev): -15.0501 -15.0501 -12.1875 -12.1875 -12.1528 -12.1528 -11.5946 -11.5946 -7.1944 -7.1944 -2.6318 -2.6318 -1.5936 -1.5936 -1.3082 -1.3082 1.2749 1.2749 1.5442 1.5442 2.0417 2.0417 2.9827 2.9827 3.1808 3.1808 3.6654 3.6654 3.7057 3.7057 3.9083 3.9083 3.9638 3.9638 4.5082 4.5082 4.7214 4.7214 4.9995 4.9995 13.4139 13.4139 k = 0.3305 0.3305 0.3305 ( 8246 PWs) bands (ev): -15.0208 -15.0208 -12.1980 -12.1980 -12.1623 -12.1623 -11.6478 -11.6478 -7.1915 -7.1915 -2.5540 -2.5540 -1.5022 -1.5022 -1.2222 -1.2222 1.2382 1.2382 1.5068 1.5068 1.9670 1.9670 2.9045 2.9045 3.1207 3.1207 3.6916 3.6916 3.7190 3.7190 3.9276 3.9276 3.9342 3.9342 4.4473 4.4473 4.7206 4.7206 5.0041 5.0041 13.3998 13.3998 k = 0.3390 0.3390 0.3390 ( 8246 PWs) bands (ev): -14.9916 -14.9916 -12.2082 -12.2082 -12.1714 -12.1714 -11.7000 -11.7000 -7.1884 -7.1884 -2.4766 -2.4766 -1.4098 -1.4098 -1.1366 -1.1366 1.2024 1.2024 1.4705 1.4705 1.8941 1.8941 2.8219 2.8219 3.0501 3.0501 3.7128 3.7128 3.7325 3.7325 3.9003 3.9003 3.9663 3.9663 4.3810 4.3810 4.7297 4.7297 5.0101 5.0101 13.3885 13.3885 k = 0.3475 0.3475 0.3475 ( 8237 PWs) bands (ev): -14.9626 -14.9626 -12.2179 -12.2179 -12.1802 -12.1802 -11.7509 -11.7509 -7.1852 -7.1852 -2.3996 -2.3996 -1.3164 -1.3164 -1.0515 -1.0515 1.1677 1.1677 1.4357 1.4357 1.8231 1.8231 2.7361 2.7361 2.9706 2.9706 3.7301 3.7301 3.7461 3.7461 3.8808 3.8808 4.0020 4.0020 4.3130 4.3130 4.7451 4.7451 5.0172 5.0172 13.3803 13.3803 k = 0.3559 0.3559 0.3559 ( 8246 PWs) bands (ev): -14.9340 -14.9340 -12.2273 -12.2273 -12.1887 -12.1887 -11.8005 -11.8005 -7.1818 -7.1818 -2.3233 -2.3233 -1.2222 -1.2222 -0.9669 -0.9669 1.1340 1.1340 1.4022 1.4022 1.7542 1.7542 2.6481 2.6481 2.8840 2.8840 3.7445 3.7445 3.7594 3.7594 3.8675 3.8675 4.0391 4.0391 4.2452 4.2452 4.7651 4.7651 5.0253 5.0253 13.3755 13.3755 k = 0.3644 0.3644 0.3644 ( 8234 PWs) bands (ev): -14.9058 -14.9058 -12.2363 -12.2363 -12.1967 -12.1967 -11.8486 -11.8486 -7.1783 -7.1783 -2.2481 -2.2481 -1.1273 -1.1273 -0.8830 -0.8830 1.1014 1.1014 1.3702 1.3702 1.6877 1.6877 2.5590 2.5590 2.7919 2.7919 3.7572 3.7572 3.7720 3.7720 3.8588 3.8588 4.0757 4.0757 4.1793 4.1793 4.7887 4.7887 5.0342 5.0342 13.3741 13.3741 k = 0.3729 0.3729 0.3729 ( 8246 PWs) bands (ev): -14.8781 -14.8781 -12.2450 -12.2450 -12.2044 -12.2044 -11.8950 -11.8950 -7.1748 -7.1748 -2.1742 -2.1742 -1.0319 -1.0319 -0.8001 -0.8001 1.0701 1.0701 1.3399 1.3399 1.6236 1.6236 2.4692 2.4692 2.6958 2.6958 3.7687 3.7687 3.7838 3.7838 3.8536 3.8536 4.0982 4.0982 4.1283 4.1283 4.8150 4.8150 5.0437 5.0437 13.3761 13.3761 k = 0.3814 0.3814 0.3814 ( 8246 PWs) bands (ev): -14.8512 -14.8512 -12.2532 -12.2532 -12.2116 -12.2116 -11.9395 -11.9395 -7.1713 -7.1713 -2.1019 -2.1019 -0.9362 -0.9362 -0.7181 -0.7181 1.0399 1.0399 1.3111 1.3111 1.5621 1.5621 2.3796 2.3796 2.5971 2.5971 3.7792 3.7792 3.7945 3.7945 3.8508 3.8508 4.0464 4.0464 4.1522 4.1522 4.8437 4.8437 5.0536 5.0536 13.3814 13.3814 k = 0.3898 0.3898 0.3898 ( 8243 PWs) bands (ev): -14.8251 -14.8251 -12.2610 -12.2610 -12.2184 -12.2184 -11.9821 -11.9821 -7.1678 -7.1678 -2.0315 -2.0315 -0.8405 -0.8405 -0.6374 -0.6374 1.0110 1.0110 1.2840 1.2840 1.5036 1.5036 2.2906 2.2906 2.4967 2.4967 3.7890 3.7890 3.8041 3.8041 3.8498 3.8498 3.9870 3.9870 4.1845 4.1845 4.8738 4.8738 5.0638 5.0638 13.3896 13.3896 k = 0.3983 0.3983 0.3983 ( 8249 PWs) bands (ev): -14.8000 -14.8000 -12.2683 -12.2683 -12.2248 -12.2248 -12.0224 -12.0224 -7.1643 -7.1643 -1.9635 -1.9635 -0.7450 -0.7450 -0.5581 -0.5581 0.9833 0.9833 1.2587 1.2587 1.4480 1.4480 2.2030 2.2030 2.3956 2.3956 3.7980 3.7980 3.8125 3.8125 3.8500 3.8500 3.9301 3.9301 4.2153 4.2153 4.9050 4.9050 5.0740 5.0740 13.4005 13.4005 k = 0.4068 0.4068 0.4068 ( 8249 PWs) bands (ev): -14.7761 -14.7761 -12.2753 -12.2753 -12.2307 -12.2307 -12.0602 -12.0602 -7.1610 -7.1610 -1.8983 -1.8983 -0.6502 -0.6502 -0.4806 -0.4806 0.9568 0.9568 1.2351 1.2351 1.3958 1.3958 2.1171 2.1171 2.2946 2.2946 3.8062 3.8062 3.8188 3.8188 3.8511 3.8511 3.8776 3.8776 4.2438 4.2438 4.9364 4.9364 5.0841 5.0841 13.4137 13.4137 k = 0.4153 0.4153 0.4153 ( 8249 PWs) bands (ev): -14.7534 -14.7534 -12.2820 -12.2820 -12.2361 -12.2361 -12.0954 -12.0954 -7.1578 -7.1578 -1.8362 -1.8362 -0.5565 -0.5565 -0.4050 -0.4050 0.9316 0.9316 1.2134 1.2134 1.3470 1.3470 2.0338 2.0338 2.1946 2.1946 3.8111 3.8111 3.8143 3.8143 3.8411 3.8411 3.8525 3.8525 4.2700 4.2700 4.9676 4.9676 5.0940 5.0940 13.4286 13.4286 k = 0.4237 0.4237 0.4237 ( 8249 PWs) bands (ev): -14.7323 -14.7323 -12.2883 -12.2883 -12.2410 -12.2410 -12.1278 -12.1278 -7.1548 -7.1548 -1.7778 -1.7778 -0.4645 -0.4645 -0.3319 -0.3319 0.9076 0.9076 1.1934 1.1934 1.3020 1.3020 1.9537 1.9537 2.0964 2.0964 3.7726 3.7726 3.8205 3.8205 3.8396 3.8396 3.8543 3.8543 4.2936 4.2936 4.9978 4.9978 5.1034 5.1034 13.4445 13.4445 k = 0.4322 0.4322 0.4322 ( 8255 PWs) bands (ev): -14.7128 -14.7128 -12.2943 -12.2943 -12.2454 -12.2454 -12.1570 -12.1570 -7.1520 -7.1520 -1.7236 -1.7236 -0.3750 -0.3750 -0.2618 -0.2618 0.8847 0.8847 1.1753 1.1753 1.2610 1.2610 1.8775 1.8775 2.0011 2.0011 3.7309 3.7309 3.8264 3.8264 3.8440 3.8440 3.8561 3.8561 4.3148 4.3148 5.0266 5.0266 5.1123 5.1123 13.4606 13.4606 k = 0.4407 0.4407 0.4407 ( 8249 PWs) bands (ev): -14.6950 -14.6950 -12.3000 -12.3000 -12.2494 -12.2494 -12.1828 -12.1828 -7.1494 -7.1494 -1.6740 -1.6740 -0.2888 -0.2888 -0.1953 -0.1953 0.8631 0.8631 1.1590 1.1590 1.2242 1.2242 1.8061 1.8061 1.9097 1.9097 3.6927 3.6927 3.8316 3.8316 3.8487 3.8487 3.8580 3.8580 4.3335 4.3335 5.0533 5.0533 5.1204 5.1204 13.4757 13.4757 k = 0.4492 0.4492 0.4492 ( 8228 PWs) bands (ev): -14.6793 -14.6793 -12.3055 -12.3055 -12.2528 -12.2528 -12.2051 -12.2051 -7.1471 -7.1471 -1.6297 -1.6297 -0.2072 -0.2072 -0.1332 -0.1332 0.8429 0.8429 1.1446 1.1446 1.1919 1.1919 1.7406 1.7406 1.8237 1.8237 3.6589 3.6589 3.8360 3.8360 3.8529 3.8529 3.8597 3.8597 4.3497 4.3497 5.0775 5.0775 5.1278 5.1278 13.4887 13.4887 k = 0.4576 0.4576 0.4576 ( 8228 PWs) bands (ev): -14.6657 -14.6657 -12.3109 -12.3109 -12.2557 -12.2557 -12.2236 -12.2236 -7.1452 -7.1452 -1.5910 -1.5910 -0.1318 -0.1318 -0.0767 -0.0767 0.8242 0.8242 1.1320 1.1320 1.1642 1.1642 1.6820 1.6820 1.7447 1.7447 3.6299 3.6299 3.8397 3.8397 3.8565 3.8565 3.8612 3.8612 4.3634 4.3634 5.0987 5.0987 5.1342 5.1342 13.4983 13.4983 k = 0.4661 0.4661 0.4661 ( 8204 PWs) bands (ev): -14.6544 -14.6544 -12.3160 -12.3160 -12.2581 -12.2581 -12.2383 -12.2383 -7.1435 -7.1435 -1.5586 -1.5586 -0.0646 -0.0646 -0.0270 -0.0270 0.8074 0.8074 1.1213 1.1213 1.1414 1.1414 1.6316 1.6316 1.6749 1.6749 3.6058 3.6058 3.8427 3.8427 3.8595 3.8595 3.8625 3.8625 4.3747 4.3747 5.1165 5.1165 5.1396 5.1396 13.5042 13.5042 k = 0.4746 0.4746 0.4746 ( 8210 PWs) bands (ev): -14.6454 -14.6454 -12.3206 -12.3206 -12.2600 -12.2600 -12.2492 -12.2492 -7.1422 -7.1422 -1.5329 -1.5329 -0.0081 -0.0081 0.0143 0.0143 0.7931 0.7931 1.1126 1.1126 1.1236 1.1236 1.5906 1.5906 1.6167 1.6167 3.5868 3.5868 3.8449 3.8449 3.8619 3.8619 3.8636 3.8636 4.3834 4.3834 5.1308 5.1308 5.1439 5.1439 13.5070 13.5070 k = 0.4831 0.4831 0.4831 ( 8231 PWs) bands (ev): -14.6389 -14.6389 -12.3243 -12.3243 -12.2613 -12.2613 -12.2567 -12.2567 -7.1413 -7.1413 -1.5142 -1.5142 0.0351 0.0351 0.0455 0.0455 0.7819 0.7819 1.1060 1.1060 1.1108 1.1108 1.5603 1.5603 1.5725 1.5725 3.5732 3.5732 3.8465 3.8465 3.8636 3.8636 3.8643 3.8643 4.3896 4.3896 5.1411 5.1411 5.1470 5.1470 13.5079 13.5079 k = 0.4915 0.4915 0.4915 ( 8240 PWs) bands (ev): -14.6350 -14.6350 -12.3267 -12.3267 -12.2621 -12.2621 -12.2610 -12.2610 -7.1407 -7.1407 -1.5029 -1.5029 0.0624 0.0624 0.0651 0.0651 0.7748 0.7748 1.1019 1.1019 1.1031 1.1031 1.5417 1.5417 1.5448 1.5448 3.5649 3.5649 3.8475 3.8475 3.8646 3.8646 3.8648 3.8648 4.3934 4.3934 5.1474 5.1474 5.1488 5.1488 13.5079 13.5079 k = 0.5000 0.5000 0.5000 ( 8240 PWs) bands (ev): -14.6337 -14.6337 -12.3276 -12.3276 -12.2624 -12.2624 -12.2624 -12.2624 -7.1405 -7.1405 -1.4991 -1.4991 0.0717 0.0717 0.0717 0.0717 0.7724 0.7724 1.1005 1.1005 1.1005 1.1005 1.5354 1.5354 1.5354 1.5354 3.5622 3.5622 3.8478 3.8478 3.8649 3.8649 3.8649 3.8649 4.3946 4.3946 5.1495 5.1495 5.1495 5.1495 13.5078 13.5078 k = 0.5000 0.5000 0.5000 ( 8240 PWs) bands (ev): -14.6337 -14.6337 -12.3276 -12.3276 -12.2624 -12.2624 -12.2624 -12.2624 -7.1405 -7.1405 -1.4991 -1.4991 0.0717 0.0717 0.0717 0.0717 0.7724 0.7724 1.1005 1.1005 1.1005 1.1005 1.5354 1.5354 1.5354 1.5354 3.5622 3.5622 3.8478 3.8478 3.8649 3.8649 3.8649 3.8649 4.3946 4.3946 5.1495 5.1495 5.1495 5.1495 13.5078 13.5078 k = 0.4896 0.5000 0.4896 ( 8240 PWs) bands (ev): -14.6350 -14.6350 -12.3267 -12.3267 -12.2622 -12.2622 -12.2609 -12.2609 -7.1407 -7.1407 -1.5029 -1.5029 0.0602 0.0602 0.0671 0.0671 0.7749 0.7749 1.1020 1.1020 1.1030 1.1030 1.5391 1.5391 1.5475 1.5475 3.5650 3.5650 3.8475 3.8475 3.8646 3.8646 3.8648 3.8648 4.3934 4.3934 5.1474 5.1474 5.1487 5.1487 13.5079 13.5079 k = 0.4792 0.5000 0.4792 ( 8224 PWs) bands (ev): -14.6390 -14.6390 -12.3243 -12.3243 -12.2616 -12.2616 -12.2563 -12.2563 -7.1413 -7.1413 -1.5144 -1.5144 0.0268 0.0268 0.0537 0.0537 0.7821 0.7821 1.1065 1.1065 1.1105 1.1105 1.5501 1.5501 1.5827 1.5827 3.5733 3.5733 3.8465 3.8465 3.8636 3.8636 3.8643 3.8643 4.3896 4.3896 5.1414 5.1414 5.1466 5.1466 13.5079 13.5079 k = 0.4688 0.5000 0.4687 ( 8216 PWs) bands (ev): -14.6455 -14.6455 -12.3208 -12.3208 -12.2606 -12.2606 -12.2482 -12.2482 -7.1422 -7.1422 -1.5334 -1.5334 -0.0255 -0.0255 0.0326 0.0326 0.7935 0.7935 1.1137 1.1137 1.1227 1.1227 1.5678 1.5678 1.6384 1.6384 3.5872 3.5872 3.8448 3.8448 3.8619 3.8619 3.8635 3.8635 4.3833 4.3833 5.1315 5.1315 5.1430 5.1430 13.5074 13.5074 k = 0.4583 0.5000 0.4583 ( 8210 PWs) bands (ev): -14.6545 -14.6545 -12.3167 -12.3167 -12.2592 -12.2592 -12.2363 -12.2363 -7.1435 -7.1435 -1.5598 -1.5598 -0.0932 -0.0932 0.0051 0.0051 0.8084 0.8084 1.1236 1.1236 1.1397 1.1397 1.5914 1.5914 1.7109 1.7109 3.6066 3.6066 3.8425 3.8425 3.8596 3.8596 3.8623 3.8623 4.3746 4.3746 5.1178 5.1178 5.1380 5.1380 13.5055 13.5055 k = 0.4479 0.5000 0.4479 ( 8226 PWs) bands (ev): -14.6658 -14.6658 -12.3125 -12.3125 -12.2571 -12.2571 -12.2204 -12.2204 -7.1452 -7.1452 -1.5935 -1.5935 -0.1727 -0.1727 -0.0271 -0.0271 0.8261 0.8261 1.1359 1.1359 1.1614 1.1614 1.6199 1.6199 1.7968 1.7968 3.6317 3.6317 3.8394 3.8394 3.8567 3.8567 3.8607 3.8607 4.3635 4.3635 5.1006 5.1006 5.1316 5.1316 13.5012 13.5012 k = 0.4375 0.5000 0.4375 ( 8254 PWs) bands (ev): -14.6794 -14.6794 -12.3087 -12.3087 -12.2543 -12.2543 -12.2002 -12.2002 -7.1472 -7.1472 -1.6341 -1.6341 -0.2611 -0.2611 -0.0624 -0.0624 0.8459 0.8459 1.1505 1.1505 1.1878 1.1878 1.6520 1.6520 1.8929 1.8929 3.6624 3.6624 3.8356 3.8356 3.8532 3.8532 3.8585 3.8585 4.3501 4.3501 5.0802 5.0802 5.1239 5.1239 13.4938 13.4938 k = 0.4271 0.5000 0.4271 ( 8262 PWs) bands (ev): -14.6950 -14.6950 -12.3053 -12.3053 -12.2508 -12.2508 -12.1760 -12.1760 -7.1495 -7.1495 -1.6813 -1.6813 -0.3559 -0.3559 -0.0996 -0.0996 0.8675 0.8675 1.1672 1.1672 1.2191 1.2191 1.6866 1.6866 1.9966 1.9966 3.6986 3.6986 3.8310 3.8310 3.8493 3.8493 3.8555 3.8555 4.3346 4.3346 5.0569 5.0569 5.1150 5.1150 13.4828 13.4828 k = 0.4167 0.5000 0.4167 ( 8262 PWs) bands (ev): -14.7125 -14.7125 -12.3024 -12.3024 -12.2463 -12.2463 -12.1480 -12.1480 -7.1521 -7.1521 -1.7348 -1.7348 -0.4554 -0.4554 -0.1374 -0.1374 0.8906 0.8906 1.1860 1.1860 1.2551 1.2551 1.7227 1.7227 2.1061 2.1061 3.7401 3.7401 3.8257 3.8257 3.8452 3.8452 3.8517 3.8517 4.3172 4.3172 5.0310 5.0310 5.1049 5.1049 13.4683 13.4683 k = 0.4062 0.5000 0.4062 ( 8260 PWs) bands (ev): -14.7317 -14.7317 -12.3000 -12.3000 -12.2408 -12.2408 -12.1165 -12.1165 -7.1550 -7.1550 -1.7940 -1.7940 -0.5583 -0.5583 -0.1752 -0.1752 0.9147 0.9147 1.2069 1.2069 1.2959 1.2959 1.7592 1.7592 2.2196 2.2196 3.7860 3.7860 3.8196 3.8196 3.8415 3.8415 3.8469 3.8469 4.2982 4.2982 5.0030 5.0030 5.0938 5.0938 13.4508 13.4508 k = 0.3958 0.5000 0.3958 ( 8256 PWs) bands (ev): -14.7525 -14.7525 -12.2982 -12.2982 -12.2344 -12.2344 -12.0818 -12.0818 -7.1580 -7.1580 -1.8585 -1.8585 -0.6636 -0.6636 -0.2121 -0.2121 0.9400 0.9400 1.2298 1.2298 1.3414 1.3414 1.7952 1.7952 2.3358 2.3358 3.8118 3.8118 3.8239 3.8239 3.8412 3.8412 3.8512 3.8512 4.2780 4.2780 4.9733 4.9733 5.0816 5.0816 13.4307 13.4307 k = 0.3854 0.5000 0.3854 ( 8264 PWs) bands (ev): -14.7745 -14.7745 -12.2969 -12.2969 -12.2270 -12.2270 -12.0441 -12.0441 -7.1613 -7.1613 -1.9277 -1.9277 -0.7705 -0.7705 -0.2478 -0.2478 0.9662 0.9662 1.2546 1.2546 1.3914 1.3914 1.8302 1.8302 2.4534 2.4534 3.8030 3.8030 3.8236 3.8236 3.8355 3.8355 3.9025 3.9025 4.2571 4.2571 4.9422 4.9422 5.0685 5.0685 13.4088 13.4088 k = 0.3750 0.5000 0.3750 ( 8260 PWs) bands (ev): -14.7977 -14.7977 -12.2959 -12.2959 -12.2187 -12.2187 -12.0038 -12.0038 -7.1647 -7.1647 -2.0011 -2.0011 -0.8785 -0.8785 -0.2820 -0.2820 0.9933 0.9933 1.2816 1.2816 1.4457 1.4457 1.8636 1.8636 2.5713 2.5713 3.7910 3.7910 3.8164 3.8164 3.8311 3.8311 3.9645 3.9645 4.2363 4.2363 4.9101 4.9101 5.0545 5.0545 13.3855 13.3855 k = 0.3646 0.5000 0.3646 ( 8260 PWs) bands (ev): -14.8218 -14.8218 -12.2953 -12.2953 -12.2095 -12.2095 -11.9610 -11.9610 -7.1683 -7.1683 -2.0780 -2.0780 -0.9871 -0.9871 -0.3146 -0.3146 1.0214 1.0214 1.3105 1.3105 1.5040 1.5040 1.8950 1.8950 2.6882 2.6882 3.7745 3.7745 3.8079 3.8079 3.8291 3.8291 4.0317 4.0317 4.2161 4.2161 4.8774 4.8774 5.0398 5.0398 13.3613 13.3613 k = 0.3542 0.5000 0.3542 ( 8244 PWs) bands (ev): -14.8467 -14.8467 -12.2949 -12.2949 -12.1996 -12.1996 -11.9160 -11.9160 -7.1719 -7.1719 -2.1579 -2.1579 -1.0959 -1.0959 -0.3453 -0.3453 1.0504 1.0504 1.3414 1.3414 1.5662 1.5662 1.9242 1.9242 2.8027 2.8027 3.7525 3.7525 3.7987 3.7987 3.8305 3.8305 4.1033 4.1033 4.1974 4.1974 4.8445 4.8445 5.0245 5.0245 13.3364 13.3364 k = 0.3438 0.5000 0.3437 ( 8244 PWs) bands (ev): -14.8722 -14.8722 -12.2948 -12.2948 -12.1889 -12.1889 -11.8691 -11.8691 -7.1757 -7.1757 -2.2403 -2.2403 -1.2046 -1.2046 -0.3743 -0.3743 1.0804 1.0804 1.3743 1.3743 1.6320 1.6320 1.9511 1.9511 2.9129 2.9129 3.7246 3.7246 3.7891 3.7891 3.8366 3.8366 4.1780 4.1780 4.1811 4.1811 4.8116 4.8116 5.0086 5.0086 13.3111 13.3111 k = 0.3333 0.5000 0.3333 ( 8244 PWs) bands (ev): -14.8981 -14.8981 -12.2948 -12.2948 -12.1776 -12.1776 -11.8205 -11.8205 -7.1794 -7.1794 -2.3246 -2.3246 -1.3129 -1.3129 -0.4015 -0.4015 1.1113 1.1113 1.4092 1.4092 1.7010 1.7010 1.9756 1.9756 3.0166 3.0166 3.6910 3.6910 3.7788 3.7788 3.8492 3.8492 4.1656 4.1656 4.2575 4.2575 4.7791 4.7791 4.9922 4.9922 13.2857 13.2857 k = 0.3229 0.5000 0.3229 ( 8248 PWs) bands (ev): -14.9243 -14.9243 -12.2951 -12.2951 -12.1656 -12.1656 -11.7703 -11.7703 -7.1831 -7.1831 -2.4104 -2.4104 -1.4205 -1.4205 -0.4271 -0.4271 1.1432 1.1432 1.4459 1.4459 1.7730 1.7730 1.9979 1.9979 3.1110 3.1110 3.6519 3.6519 3.7679 3.7679 3.8707 3.8707 4.1531 4.1531 4.3388 4.3388 4.7475 4.7475 4.9755 4.9755 13.2602 13.2602 k = 0.3125 0.5000 0.3125 ( 8248 PWs) bands (ev): -14.9507 -14.9507 -12.2955 -12.2955 -12.1531 -12.1531 -11.7189 -11.7189 -7.1868 -7.1868 -2.4971 -2.4971 -1.5273 -1.5273 -0.4510 -0.4510 1.1760 1.1760 1.4846 1.4846 1.8476 1.8476 2.0179 2.0179 3.1928 3.1928 3.6079 3.6079 3.7563 3.7563 3.9037 3.9037 4.1429 4.1429 4.4219 4.4219 4.7174 4.7174 4.9585 4.9585 13.2349 13.2349 k = 0.3021 0.5000 0.3021 ( 8258 PWs) bands (ev): -14.9772 -14.9772 -12.2959 -12.2959 -12.1401 -12.1401 -11.6664 -11.6664 -7.1904 -7.1904 -2.5844 -2.5844 -1.6330 -1.6330 -0.4734 -0.4734 1.2098 1.2098 1.5251 1.5251 1.9245 1.9245 2.0359 2.0359 3.2594 3.2594 3.5595 3.5595 3.7439 3.7439 3.9501 3.9501 4.1350 4.1350 4.5045 4.5045 4.6906 4.6906 4.9415 4.9415 13.2098 13.2098 k = 0.2917 0.5000 0.2917 ( 8242 PWs) bands (ev): -15.0035 -15.0035 -12.2965 -12.2965 -12.1267 -12.1267 -11.6130 -11.6130 -7.1939 -7.1939 -2.6719 -2.6719 -1.7374 -1.7374 -0.4943 -0.4943 1.2445 1.2445 1.5674 1.5674 2.0027 2.0027 2.0528 2.0528 3.3096 3.3096 3.5076 3.5076 3.7308 3.7308 4.0089 4.0089 4.1308 4.1308 4.5768 4.5768 4.6768 4.6768 4.9246 4.9246 13.1850 13.1850 k = 0.2812 0.5000 0.2812 ( 8236 PWs) bands (ev): -15.0297 -15.0297 -12.2972 -12.2972 -12.1129 -12.1129 -11.5589 -11.5589 -7.1973 -7.1973 -2.7592 -2.7592 -1.8403 -1.8403 -0.5139 -0.5139 1.2801 1.2801 1.6113 1.6113 2.0606 2.0606 2.0899 2.0899 3.3441 3.3441 3.4531 3.4531 3.7168 3.7168 4.0671 4.0671 4.1415 4.1415 4.5991 4.5991 4.7150 4.7150 4.9083 4.9083 13.1605 13.1605 k = 0.2708 0.5000 0.2708 ( 8238 PWs) bands (ev): -15.0556 -15.0556 -12.2980 -12.2980 -12.0988 -12.0988 -11.5043 -11.5043 -7.2005 -7.2005 -2.8461 -2.8461 -1.9416 -1.9416 -0.5321 -0.5321 1.3165 1.3165 1.6569 1.6569 2.0755 2.0755 2.1698 2.1698 3.3622 3.3622 3.3999 3.3999 3.7020 3.7020 4.0877 4.0877 4.2006 4.2006 4.5831 4.5831 4.7916 4.7916 4.8947 4.8947 13.1362 13.1362 k = 0.2604 0.5000 0.2604 ( 8250 PWs) bands (ev): -15.0810 -15.0810 -12.2988 -12.2988 -12.0844 -12.0844 -11.4494 -11.4494 -7.2036 -7.2036 -2.9321 -2.9321 -2.0410 -2.0410 -0.5492 -0.5492 1.3537 1.3537 1.7040 1.7040 2.0864 2.0864 2.2532 2.2532 3.3308 3.3308 3.3848 3.3848 3.6863 3.6863 4.0851 4.0851 4.2895 4.2895 4.5619 4.5619 4.8504 4.8504 4.9073 4.9073 13.1121 13.1121 k = 0.2500 0.5000 0.2500 ( 8238 PWs) bands (ev): -15.1061 -15.1061 -12.2997 -12.2997 -12.0699 -12.0699 -11.3944 -11.3944 -7.2065 -7.2065 -3.0170 -3.0170 -2.1384 -2.1384 -0.5651 -0.5651 1.3916 1.3916 1.7526 1.7526 2.0956 2.0956 2.3376 2.3376 3.2729 3.2729 3.3882 3.3882 3.6697 3.6697 4.0767 4.0767 4.3857 4.3857 4.5430 4.5430 4.8472 4.8472 4.9841 4.9841 13.0883 13.0883 k = 0.2396 0.5000 0.2396 ( 8250 PWs) bands (ev): -15.1305 -15.1305 -12.3006 -12.3006 -12.0552 -12.0552 -11.3394 -11.3394 -7.2092 -7.2092 -3.1007 -3.1007 -2.2337 -2.2337 -0.5798 -0.5798 1.4302 1.4302 1.8025 1.8025 2.1034 2.1034 2.4225 2.4225 3.2131 3.2131 3.3880 3.3880 3.6523 3.6523 4.0654 4.0654 4.4692 4.4692 4.5423 4.5423 4.8331 4.8331 5.0729 5.0729 13.0646 13.0646 k = 0.2292 0.5000 0.2292 ( 8254 PWs) bands (ev): -15.1544 -15.1544 -12.3016 -12.3016 -12.0405 -12.0405 -11.2847 -11.2847 -7.2117 -7.2117 -3.1827 -3.1827 -2.3265 -2.3265 -0.5936 -0.5936 1.4693 1.4693 1.8537 1.8537 2.1099 2.1099 2.5072 2.5072 3.1536 3.1536 3.3845 3.3845 3.6339 3.6339 4.0514 4.0514 4.4828 4.4828 4.6149 4.6149 4.8180 4.8180 5.1632 5.1632 13.0410 13.0410 k = 0.2188 0.5000 0.2187 ( 8262 PWs) bands (ev): -15.1775 -15.1775 -12.3026 -12.3026 -12.0257 -12.0257 -11.2304 -11.2304 -7.2140 -7.2140 -3.2630 -3.2630 -2.4168 -2.4168 -0.6064 -0.6064 1.5089 1.5089 1.9059 1.9059 2.1155 2.1155 2.5908 2.5908 3.0954 3.0954 3.3786 3.3786 3.6146 3.6146 4.0347 4.0347 4.4704 4.4704 4.7154 4.7154 4.8033 4.8033 5.2532 5.2532 13.0173 13.0173 k = 0.2083 0.5000 0.2083 ( 8268 PWs) bands (ev): -15.1999 -15.1999 -12.3036 -12.3036 -12.0111 -12.0111 -11.1768 -11.1768 -7.2161 -7.2161 -3.3412 -3.3412 -2.5044 -2.5044 -0.6182 -0.6182 1.5488 1.5488 1.9591 1.9591 2.1201 2.1201 2.6720 2.6720 3.0402 3.0402 3.3710 3.3710 3.5945 3.5945 4.0152 4.0152 4.4567 4.4567 4.7871 4.7871 4.8205 4.8205 5.3426 5.3426 12.9936 12.9936 k = 0.1979 0.5000 0.1979 ( 8272 PWs) bands (ev): -15.2216 -15.2216 -12.3046 -12.3046 -11.9965 -11.9965 -11.1240 -11.1240 -7.2180 -7.2180 -3.4173 -3.4173 -2.5891 -2.5891 -0.6291 -0.6291 1.5889 1.5889 2.0131 2.0131 2.1240 2.1240 2.7468 2.7468 2.9918 2.9918 3.3623 3.3623 3.5734 3.5734 3.9931 3.9931 4.4440 4.4440 4.7746 4.7746 4.9217 4.9217 5.4307 5.4307 12.9697 12.9697 k = 0.1875 0.5000 0.1875 ( 8254 PWs) bands (ev): -15.2423 -15.2423 -12.3057 -12.3057 -11.9822 -11.9822 -11.0722 -11.0722 -7.2197 -7.2197 -3.4909 -3.4909 -2.6707 -2.6707 -0.6392 -0.6392 1.6291 1.6291 2.0673 2.0673 2.1275 2.1275 2.8018 2.8018 2.9639 2.9639 3.3527 3.3527 3.5515 3.5515 3.9683 3.9683 4.4327 4.4327 4.7621 4.7621 5.0217 5.0217 5.5172 5.5172 12.9456 12.9456 k = 0.1771 0.5000 0.1771 ( 8254 PWs) bands (ev): -15.2622 -15.2622 -12.3067 -12.3067 -11.9682 -11.9682 -11.0216 -11.0216 -7.2212 -7.2212 -3.5619 -3.5619 -2.7490 -2.7490 -0.6485 -0.6485 1.6690 1.6690 2.1180 2.1180 2.1345 2.1345 2.8079 2.8079 2.9856 2.9856 3.3427 3.3427 3.5287 3.5287 3.9411 3.9411 4.4226 4.4226 4.7508 4.7508 5.1188 5.1188 5.6019 5.6019 12.9214 12.9214 k = 0.1667 0.5000 0.1667 ( 8262 PWs) bands (ev): -15.2811 -15.2811 -12.3077 -12.3077 -11.9544 -11.9544 -10.9724 -10.9724 -7.2225 -7.2225 -3.6302 -3.6302 -2.8239 -2.8239 -0.6570 -0.6570 1.7085 1.7085 2.1299 2.1299 2.1798 2.1798 2.7767 2.7767 3.0453 3.0453 3.3325 3.3325 3.5052 3.5052 3.9117 3.9117 4.4136 4.4136 4.7407 4.7407 5.2123 5.2123 5.6843 5.6843 12.8969 12.8969 k = 0.1562 0.5000 0.1562 ( 8258 PWs) bands (ev): -15.2991 -15.2991 -12.3087 -12.3087 -11.9412 -11.9412 -10.9249 -10.9249 -7.2236 -7.2236 -3.6955 -3.6955 -2.8953 -2.8953 -0.6648 -0.6648 1.7473 1.7473 2.1323 2.1323 2.2339 2.2339 2.7367 2.7367 3.1148 3.1148 3.3223 3.3223 3.4810 3.4810 3.8804 3.8804 4.4053 4.4053 4.7321 4.7321 5.3018 5.3018 5.7643 5.7643 12.8724 12.8724 k = 0.1458 0.5000 0.1458 ( 8264 PWs) bands (ev): -15.3160 -15.3160 -12.3097 -12.3097 -11.9283 -11.9283 -10.8792 -10.8792 -7.2246 -7.2246 -3.7577 -3.7577 -2.9628 -2.9628 -0.6718 -0.6718 1.7851 1.7851 2.1341 2.1341 2.2872 2.2872 2.6973 2.6973 3.1849 3.1849 3.3124 3.3124 3.4564 3.4564 3.8476 3.8476 4.3975 4.3975 4.7249 4.7249 5.3868 5.3868 5.8413 5.8413 12.8479 12.8479 k = 0.1354 0.5000 0.1354 ( 8262 PWs) bands (ev): -15.3319 -15.3319 -12.3107 -12.3107 -11.9161 -11.9161 -10.8355 -10.8355 -7.2254 -7.2254 -3.8165 -3.8165 -3.0265 -3.0265 -0.6782 -0.6782 1.8214 1.8214 2.1359 2.1359 2.3378 2.3378 2.6627 2.6627 3.2518 3.2518 3.3031 3.3031 3.4317 3.4317 3.8139 3.8139 4.3900 4.3900 4.7192 4.7192 5.4671 5.4671 5.9152 5.9152 12.8235 12.8235 k = 0.1250 0.5000 0.1250 ( 8258 PWs) bands (ev): -15.3468 -15.3468 -12.3116 -12.3116 -11.9044 -11.9044 -10.7940 -10.7940 -7.2260 -7.2260 -3.8718 -3.8718 -3.0861 -3.0861 -0.6840 -0.6840 1.8557 1.8557 2.1378 2.1378 2.3829 2.3829 2.6368 2.6368 3.2907 3.2907 3.3165 3.3165 3.4083 3.4083 3.7800 3.7800 4.3826 4.3826 4.7150 4.7150 5.5423 5.5423 5.9855 5.9855 12.7995 12.7995 k = 0.1146 0.5000 0.1146 ( 8258 PWs) bands (ev): -15.3605 -15.3605 -12.3125 -12.3125 -11.8934 -11.8934 -10.7550 -10.7550 -7.2265 -7.2265 -3.9235 -3.9235 -3.1415 -3.1415 -0.6892 -0.6892 1.8874 1.8874 2.1402 2.1402 2.4169 2.4169 2.6258 2.6258 3.2831 3.2831 3.3565 3.3565 3.3990 3.3990 3.7471 3.7471 4.3753 4.3753 4.7122 4.7122 5.6122 5.6122 6.0520 6.0520 12.7761 12.7761 k = 0.1042 0.5000 0.1042 ( 8268 PWs) bands (ev): -15.3731 -15.3731 -12.3133 -12.3133 -11.8831 -11.8831 -10.7185 -10.7185 -7.2269 -7.2269 -3.9714 -3.9714 -3.1926 -3.1926 -0.6938 -0.6938 1.9159 1.9159 2.1431 2.1431 2.4338 2.4338 2.6361 2.6361 3.2748 3.2748 3.3455 3.3455 3.4330 3.4330 3.7179 3.7179 4.3679 4.3679 4.7106 4.7106 5.6766 5.6766 6.1143 6.1143 12.7535 12.7535 k = 0.0938 0.5000 0.0937 ( 8268 PWs) bands (ev): -15.3846 -15.3846 -12.3141 -12.3141 -11.8737 -11.8737 -10.6849 -10.6849 -7.2273 -7.2273 -4.0153 -4.0153 -3.2392 -3.2392 -0.6978 -0.6978 1.9406 1.9406 2.1468 2.1468 2.4347 2.4347 2.6668 2.6668 3.2669 3.2669 3.3222 3.3222 3.4659 3.4659 3.6970 3.6970 4.3605 4.3605 4.7103 4.7103 5.7353 5.7353 6.1719 6.1719 12.7319 12.7319 k = 0.0833 0.5000 0.0833 ( 8264 PWs) bands (ev): -15.3949 -15.3949 -12.3148 -12.3148 -11.8650 -11.8650 -10.6542 -10.6542 -7.2275 -7.2275 -4.0550 -4.0550 -3.2812 -3.2812 -0.7014 -0.7014 1.9610 1.9610 2.1511 2.1511 2.4277 2.4277 2.7102 2.7102 3.2596 3.2596 3.2981 3.2981 3.4792 3.4792 3.6913 3.6913 4.3532 4.3532 4.7108 4.7108 5.7881 5.7881 6.2247 6.2247 12.7117 12.7117 k = 0.0729 0.5000 0.0729 ( 8252 PWs) bands (ev): -15.4040 -15.4040 -12.3154 -12.3154 -11.8573 -11.8573 -10.6267 -10.6267 -7.2276 -7.2276 -4.0905 -4.0905 -3.3186 -3.3186 -0.7044 -0.7044 1.9769 1.9769 2.1559 2.1559 2.4194 2.4194 2.7598 2.7598 3.2526 3.2526 3.2751 3.2751 3.4694 3.4694 3.7030 3.7030 4.3461 4.3461 4.7121 4.7121 5.8349 5.8349 6.2721 6.2721 12.6932 12.6932 k = 0.0625 0.5000 0.0625 ( 8256 PWs) bands (ev): -15.4120 -15.4120 -12.3160 -12.3160 -11.8505 -11.8505 -10.6026 -10.6026 -7.2277 -7.2277 -4.1215 -4.1215 -3.3511 -3.3511 -0.7070 -0.7070 1.9885 1.9885 2.1606 2.1606 2.4129 2.4129 2.8120 2.8120 3.2441 3.2441 3.2555 3.2555 3.4427 3.4427 3.7254 3.7254 4.3393 4.3393 4.7139 4.7139 5.8757 5.8757 6.3139 6.3139 12.6765 12.6765 k = 0.0521 0.5000 0.0521 ( 8256 PWs) bands (ev): -15.4187 -15.4187 -12.3165 -12.3165 -11.8447 -11.8447 -10.5819 -10.5819 -7.2278 -7.2278 -4.1480 -4.1480 -3.3788 -3.3788 -0.7092 -0.7092 1.9965 1.9965 2.1647 2.1647 2.4094 2.4094 2.8651 2.8651 3.2287 3.2287 3.2456 3.2456 3.4067 3.4067 3.7509 3.7509 4.3330 4.3330 4.7159 4.7159 5.9103 5.9103 6.3499 6.3499 12.6619 12.6619 k = 0.0417 0.5000 0.0417 ( 8260 PWs) bands (ev): -15.4243 -15.4243 -12.3169 -12.3169 -11.8398 -11.8398 -10.5647 -10.5647 -7.2279 -7.2279 -4.1699 -4.1699 -3.4016 -3.4016 -0.7109 -0.7109 2.0016 2.0016 2.1677 2.1677 2.4086 2.4086 2.9178 2.9178 3.2118 3.2118 3.2406 3.2406 3.3661 3.3661 3.7748 3.7748 4.3275 4.3275 4.7179 4.7179 5.9386 5.9386 6.3797 6.3797 12.6497 12.6497 k = 0.0312 0.5000 0.0312 ( 8264 PWs) bands (ev): -15.4286 -15.4286 -12.3172 -12.3172 -11.8361 -11.8361 -10.5513 -10.5513 -7.2279 -7.2279 -4.1870 -4.1870 -3.4193 -3.4193 -0.7122 -0.7122 2.0046 2.0046 2.1698 2.1698 2.4097 2.4097 2.9690 2.9690 3.1972 3.1972 3.2371 3.2371 3.3238 3.3238 3.7948 3.7948 4.3229 4.3229 4.7197 4.7197 5.9608 5.9608 6.4031 6.4031 12.6400 12.6400 k = 0.0208 0.5000 0.0208 ( 8258 PWs) bands (ev): -15.4317 -15.4317 -12.3174 -12.3174 -11.8333 -11.8333 -10.5416 -10.5416 -7.2279 -7.2279 -4.1992 -4.1992 -3.4321 -3.4321 -0.7132 -0.7132 2.0062 2.0062 2.1710 2.1710 2.4116 2.4116 3.0165 3.0165 3.1860 3.1860 3.2343 3.2343 3.2829 3.2829 3.8098 3.8098 4.3194 4.3194 4.7211 4.7211 5.9766 5.9766 6.4199 6.4199 12.6329 12.6329 k = 0.0104 0.5000 0.0104 ( 8274 PWs) bands (ev): -15.4335 -15.4335 -12.3175 -12.3175 -11.8317 -11.8317 -10.5358 -10.5358 -7.2279 -7.2279 -4.2066 -4.2066 -3.4397 -3.4397 -0.7137 -0.7137 2.0070 2.0070 2.1716 2.1716 2.4132 2.4132 3.0552 3.0552 3.1785 3.1785 3.2311 3.2311 3.2503 3.2503 3.8190 3.8190 4.3172 4.3172 4.7221 4.7221 5.9861 5.9861 6.4301 6.4301 12.6286 12.6286 k = 0.0000 0.5000-0.0000 ( 8330 PWs) bands (ev): -15.4341 -15.4341 -12.3176 -12.3176 -11.8312 -11.8312 -10.5338 -10.5338 -7.2279 -7.2279 -4.2091 -4.2091 -3.4423 -3.4423 -0.7139 -0.7139 2.0072 2.0072 2.1718 2.1718 2.4138 2.4138 3.0720 3.0720 3.1753 3.1753 3.2262 3.2262 3.2398 3.2398 3.8221 3.8221 4.3164 4.3164 4.7224 4.7224 5.9892 5.9892 6.4334 6.4334 12.6272 12.6272 k = 0.5000 0.5000-0.0000 ( 8260 PWs) bands (ev): -15.0899 -15.0899 -12.3172 -12.3172 -12.2735 -12.2735 -11.1301 -11.1301 -7.2279 -7.2279 -3.8180 -3.8180 -1.0978 -1.0978 -0.3108 -0.3108 1.5292 1.5292 2.1532 2.1532 2.3211 2.3211 2.4125 2.4125 2.8587 2.8587 2.9472 2.9472 2.9489 2.9489 3.5629 3.5629 3.8485 3.8485 4.6018 4.6018 4.8115 4.8115 6.0337 6.0337 13.1355 13.1368 k = 0.5000 0.5000 0.0147 ( 8276 PWs) bands (ev): -15.0891 -15.0891 -12.3172 -12.3172 -12.2735 -12.2735 -11.1327 -11.1327 -7.2277 -7.2277 -3.8133 -3.8133 -1.0972 -1.0972 -0.3103 -0.3103 1.5292 1.5292 2.1453 2.1453 2.3183 2.3183 2.4039 2.4039 2.8584 2.8584 2.9539 2.9539 2.9554 2.9554 3.5679 3.5679 3.8485 3.8485 4.6020 4.6020 4.8117 4.8117 6.0277 6.0277 13.1368 13.1497 k = 0.5000 0.5000 0.0294 ( 8292 PWs) bands (ev): -15.0868 -15.0868 -12.3171 -12.3171 -12.2734 -12.2734 -11.1403 -11.1403 -7.2272 -7.2272 -3.7993 -3.7993 -1.0954 -1.0954 -0.3087 -0.3087 1.5292 1.5292 2.1228 2.1228 2.3092 2.3092 2.3797 2.3797 2.8575 2.8575 2.9687 2.9687 2.9785 2.9785 3.5827 3.5827 3.8486 3.8486 4.6028 4.6028 4.8124 4.8124 6.0098 6.0098 13.1407 13.1419 k = 0.5000 0.5000 0.0441 ( 8272 PWs) bands (ev): -15.0831 -15.0831 -12.3170 -12.3170 -12.2733 -12.2733 -11.1529 -11.1529 -7.2263 -7.2263 -3.7762 -3.7762 -1.0925 -1.0925 -0.3061 -0.3061 1.5293 1.5293 2.0889 2.0889 2.2924 2.2924 2.3433 2.3433 2.8559 2.8559 2.9926 2.9926 3.0132 3.0132 3.6062 3.6062 3.8487 3.8487 4.6042 4.6042 4.8135 4.8135 5.9803 5.9803 13.1467 13.1473 k = 0.5000 0.5000 0.0588 ( 8264 PWs) bands (ev): -15.0778 -15.0778 -12.3168 -12.3168 -12.2732 -12.2732 -11.1703 -11.1703 -7.2250 -7.2250 -3.7440 -3.7440 -1.0883 -1.0883 -0.3024 -0.3024 1.5294 1.5294 2.0465 2.0465 2.2674 2.2674 2.2983 2.2983 2.8537 2.8537 3.0244 3.0244 3.0556 3.0556 3.6371 3.6371 3.8489 3.8489 4.6063 4.6063 4.8152 4.8152 5.9392 5.9392 13.1554 13.1744 k = 0.5000 0.5000 0.0735 ( 8264 PWs) bands (ev): -15.0711 -15.0711 -12.3167 -12.3167 -12.2730 -12.2730 -11.1924 -11.1924 -7.2234 -7.2234 -3.7030 -3.7030 -1.0829 -1.0829 -0.2976 -0.2976 1.5295 1.5295 1.9981 1.9981 2.2346 2.2346 2.2476 2.2476 2.8508 2.8508 3.0627 3.0627 3.1029 3.1029 3.6737 3.6737 3.8491 3.8491 4.6092 4.6092 4.8174 4.8174 5.8872 5.8872 13.1662 13.1706 k = 0.5000 0.5000 0.0882 ( 8264 PWs) bands (ev): -15.0629 -15.0629 -12.3164 -12.3164 -12.2727 -12.2727 -11.2189 -11.2189 -7.2215 -7.2215 -3.6535 -3.6535 -1.0762 -1.0762 -0.2919 -0.2919 1.5296 1.5296 1.9455 1.9455 2.1932 2.1932 2.1951 2.1951 2.8471 2.8471 3.1060 3.1060 3.1531 3.1531 3.7144 3.7144 3.8493 3.8493 4.6132 4.6132 4.8203 4.8203 5.8246 5.8246 13.1794 13.1803 k = 0.5000 0.5000 0.1029 ( 8256 PWs) bands (ev): -15.0533 -15.0533 -12.3162 -12.3162 -12.2724 -12.2724 -11.2496 -11.2496 -7.2193 -7.2193 -3.5958 -3.5958 -1.0683 -1.0683 -0.2851 -0.2851 1.5298 1.5298 1.8901 1.8901 2.1366 2.1366 2.1502 2.1502 2.8425 2.8425 3.1529 3.1529 3.2045 3.2045 3.7577 3.7577 3.8496 3.8496 4.6185 4.6185 4.8240 4.8240 5.7520 5.7520 13.1944 13.1957 k = 0.5000 0.5000 0.1176 ( 8264 PWs) bands (ev): -15.0424 -15.0424 -12.3159 -12.3159 -12.2721 -12.2721 -11.2841 -11.2841 -7.2168 -7.2168 -3.5303 -3.5303 -1.0591 -1.0591 -0.2773 -0.2773 1.5300 1.5300 1.8327 1.8327 2.0786 2.0786 2.1011 2.1011 2.8369 2.8369 3.2021 3.2021 3.2561 3.2561 3.8025 3.8025 3.8499 3.8499 4.6254 4.6254 4.8285 4.8285 5.6702 5.6702 13.2111 13.2114 k = 0.5000 0.5000 0.1324 ( 8272 PWs) bands (ev): -15.0301 -15.0301 -12.3155 -12.3155 -12.2717 -12.2717 -11.3220 -11.3220 -7.2140 -7.2140 -3.4574 -3.4574 -1.0486 -1.0486 -0.2685 -0.2685 1.5302 1.5302 1.7741 1.7741 2.0201 2.0201 2.0490 2.0490 2.8301 2.8301 3.2527 3.2527 3.3073 3.3073 3.8474 3.8474 3.8503 3.8503 4.6341 4.6341 4.8339 4.8339 5.5798 5.5798 13.2296 13.2310 k = 0.5000 0.5000 0.1471 ( 8264 PWs) bands (ev): -15.0165 -15.0165 -12.3152 -12.3152 -12.2713 -12.2713 -11.3631 -11.3631 -7.2109 -7.2109 -3.3776 -3.3776 -1.0366 -1.0366 -0.2588 -0.2588 1.5304 1.5304 1.7150 1.7150 1.9615 1.9615 1.9949 1.9949 2.8221 2.8221 3.3039 3.3039 3.3573 3.3573 3.8507 3.8507 3.8915 3.8915 4.6449 4.6449 4.8403 4.8403 5.4816 5.4816 13.2494 13.2495 k = 0.5000 0.5000 0.1618 ( 8280 PWs) bands (ev): -15.0018 -15.0018 -12.3148 -12.3148 -12.2709 -12.2709 -11.4070 -11.4070 -7.2077 -7.2077 -3.2913 -3.2913 -1.0231 -1.0231 -0.2481 -0.2481 1.5306 1.5306 1.6557 1.6557 1.9032 1.9032 1.9394 1.9394 2.8126 2.8126 3.3550 3.3550 3.4057 3.4057 3.8511 3.8511 3.9341 3.9341 4.6582 4.6582 4.8479 4.8479 5.3766 5.3766 13.2703 13.2707 k = 0.5000 0.5000 0.1765 ( 8252 PWs) bands (ev): -14.9859 -14.9859 -12.3144 -12.3144 -12.2705 -12.2705 -11.4532 -11.4532 -7.2042 -7.2042 -3.1992 -3.1992 -1.0081 -1.0081 -0.2365 -0.2365 1.5309 1.5309 1.5966 1.5966 1.8456 1.8456 1.8834 1.8834 2.8012 2.8012 3.4053 3.4053 3.4521 3.4521 3.8515 3.8515 3.9744 3.9744 4.6741 4.6741 4.8567 4.8567 5.2655 5.2655 13.2920 13.2920 k = 0.5000 0.5000 0.1912 ( 8236 PWs) bands (ev): -14.9689 -14.9689 -12.3140 -12.3140 -12.2700 -12.2700 -11.5015 -11.5015 -7.2005 -7.2005 -3.1019 -3.1019 -0.9913 -0.9913 -0.2240 -0.2240 1.5311 1.5311 1.5380 1.5380 1.7888 1.7888 1.8272 1.8272 2.7878 2.7878 3.4544 3.4544 3.4962 3.4962 3.8520 3.8520 4.0121 4.0121 4.6928 4.6928 4.8667 4.8667 5.1495 5.1495 13.3142 13.3142 k = 0.5000 0.5000 0.2059 ( 8240 PWs) bands (ev): -14.9510 -14.9510 -12.3136 -12.3136 -12.2695 -12.2695 -11.5512 -11.5512 -7.1968 -7.1968 -2.9999 -2.9999 -0.9726 -0.9726 -0.2106 -0.2106 1.4801 1.4801 1.5314 1.5314 1.7332 1.7332 1.7713 1.7713 2.7719 2.7719 3.5018 3.5018 3.5378 3.5378 3.8525 3.8525 4.0469 4.0469 4.7143 4.7143 4.8781 4.8781 5.0295 5.0295 13.3365 13.3365 k = 0.5000 0.5000 0.2206 ( 8232 PWs) bands (ev): -14.9322 -14.9322 -12.3132 -12.3132 -12.2690 -12.2690 -11.6022 -11.6022 -7.1929 -7.1929 -2.8941 -2.8941 -0.9519 -0.9519 -0.1965 -0.1965 1.4233 1.4233 1.5317 1.5317 1.6789 1.6789 1.7161 1.7161 2.7531 2.7531 3.5470 3.5470 3.5766 3.5766 3.8530 3.8530 4.0787 4.0787 4.7384 4.7384 4.8908 4.8908 4.9067 4.9067 13.3586 13.3586 k = 0.5000 0.5000 0.2353 ( 8240 PWs) bands (ev): -14.9127 -14.9127 -12.3128 -12.3128 -12.2685 -12.2685 -11.6539 -11.6539 -7.1889 -7.1889 -2.7851 -2.7851 -0.9287 -0.9287 -0.1815 -0.1815 1.3678 1.3678 1.5319 1.5319 1.6261 1.6261 1.6620 1.6620 2.7307 2.7307 3.5897 3.5897 3.6125 3.6125 3.8535 3.8535 4.1078 4.1078 4.7649 4.7649 4.7823 4.7823 4.9048 4.9048 13.3801 13.3802 k = 0.5000 0.5000 0.2500 ( 8240 PWs) bands (ev): -14.8925 -14.8925 -12.3124 -12.3124 -12.2680 -12.2680 -11.7060 -11.7060 -7.1849 -7.1849 -2.6739 -2.6739 -0.9029 -0.9029 -0.1659 -0.1659 1.3136 1.3136 1.5322 1.5322 1.5750 1.5750 1.6091 1.6091 2.7042 2.7042 3.6294 3.6294 3.6454 3.6454 3.8540 3.8540 4.1346 4.1346 4.6576 4.6576 4.7934 4.7934 4.9201 4.9201 13.4007 13.4007 k = 0.5000 0.5000 0.2647 ( 8248 PWs) bands (ev): -14.8718 -14.8718 -12.3121 -12.3121 -12.2675 -12.2675 -11.7581 -11.7581 -7.1808 -7.1808 -2.5614 -2.5614 -0.8740 -0.8740 -0.1497 -0.1497 1.2610 1.2610 1.5258 1.5258 1.5322 1.5322 1.5579 1.5579 2.6726 2.6726 3.6660 3.6660 3.6753 3.6753 3.8545 3.8545 4.1593 4.1593 4.5341 4.5341 4.8234 4.8234 4.9364 4.9364 13.4200 13.4201 k = 0.5000 0.5000 0.2794 ( 8240 PWs) bands (ev): -14.8508 -14.8508 -12.3117 -12.3117 -12.2669 -12.2669 -11.8097 -11.8097 -7.1768 -7.1768 -2.4487 -2.4487 -0.8414 -0.8414 -0.1328 -0.1328 1.2102 1.2102 1.4786 1.4786 1.5075 1.5075 1.5332 1.5332 2.6353 2.6353 3.6991 3.6991 3.7023 3.7023 3.8551 3.8551 4.1825 4.1825 4.4134 4.4134 4.8542 4.8542 4.9536 4.9536 13.4378 13.4378 k = 0.5000 0.5000 0.2941 ( 8248 PWs) bands (ev): -14.8297 -14.8297 -12.3115 -12.3115 -12.2664 -12.2664 -11.8604 -11.8604 -7.1728 -7.1728 -2.3371 -2.3371 -0.8046 -0.8046 -0.1156 -0.1156 1.1613 1.1613 1.4335 1.4335 1.4601 1.4601 1.5332 1.5332 2.5911 2.5911 3.7264 3.7264 3.7287 3.7287 3.8556 3.8556 4.2045 4.2045 4.2971 4.2971 4.8854 4.8854 4.9716 4.9716 13.4536 13.4536 k = 0.5000 0.5000 0.3088 ( 8268 PWs) bands (ev): -14.8085 -14.8085 -12.3112 -12.3112 -12.2660 -12.2660 -11.9100 -11.9100 -7.1690 -7.1690 -2.2278 -2.2278 -0.7629 -0.7629 -0.0979 -0.0979 1.1145 1.1145 1.3907 1.3907 1.4146 1.4146 1.5335 1.5335 2.5392 2.5392 3.7477 3.7477 3.7546 3.7546 3.8561 3.8561 4.1867 4.1867 4.2257 4.2257 4.9165 4.9165 4.9900 4.9900 13.4673 13.4673 k = 0.5000 0.5000 0.3235 ( 8268 PWs) bands (ev): -14.7875 -14.7875 -12.3111 -12.3111 -12.2655 -12.2655 -11.9578 -11.9578 -7.1652 -7.1652 -2.1223 -2.1223 -0.7156 -0.7156 -0.0800 -0.0800 1.0698 1.0698 1.3504 1.3504 1.3714 1.3714 1.5337 1.5337 2.4788 2.4788 3.7663 3.7663 3.7770 3.7770 3.8566 3.8566 4.0840 4.0840 4.2462 4.2462 4.9469 4.9469 5.0086 5.0086 13.4788 13.4788 k = 0.5000 0.5000 0.3382 ( 8260 PWs) bands (ev): -14.7669 -14.7669 -12.3111 -12.3111 -12.2650 -12.2650 -12.0037 -12.0037 -7.1617 -7.1617 -2.0221 -2.0221 -0.6618 -0.6618 -0.0620 -0.0620 1.0274 1.0274 1.3127 1.3127 1.3307 1.3307 1.5339 1.5339 2.4094 2.4094 3.7825 3.7825 3.7959 3.7959 3.8569 3.8569 3.9903 3.9903 4.2662 4.2662 4.9762 4.9762 5.0272 5.0272 13.4881 13.4881 k = 0.5000 0.5000 0.3529 ( 8260 PWs) bands (ev): -14.7470 -14.7470 -12.3112 -12.3112 -12.2646 -12.2646 -12.0470 -12.0470 -7.1583 -7.1583 -1.9288 -1.9288 -0.6011 -0.6011 -0.0440 -0.0440 0.9875 0.9875 1.2776 1.2776 1.2928 1.2928 1.5342 1.5342 2.3308 2.3308 3.7964 3.7964 3.8118 3.8118 3.8566 3.8566 3.9073 3.9073 4.2854 4.2854 5.0041 5.0041 5.0454 5.0454 13.4952 13.4952 k = 0.5000 0.5000 0.3676 ( 8248 PWs) bands (ev): -14.7280 -14.7280 -12.3115 -12.3115 -12.2642 -12.2642 -12.0875 -12.0875 -7.1551 -7.1551 -1.8436 -1.8436 -0.5331 -0.5331 -0.0264 -0.0264 0.9502 0.9502 1.2454 1.2454 1.2578 1.2578 1.5344 1.5344 2.2438 2.2438 3.8079 3.8079 3.8248 3.8248 3.8300 3.8300 3.8612 3.8612 4.3038 4.3038 5.0301 5.0301 5.0629 5.0629 13.5006 13.5006 k = 0.5000 0.5000 0.3824 ( 8256 PWs) bands (ev): -14.7100 -14.7100 -12.3120 -12.3120 -12.2638 -12.2638 -12.1246 -12.1246 -7.1522 -7.1522 -1.7676 -1.7676 -0.4581 -0.4581 -0.0092 -0.0092 0.9158 0.9158 1.2162 1.2162 1.2259 1.2259 1.5346 1.5346 2.1495 2.1495 3.7677 3.7677 3.8185 3.8185 3.8353 3.8353 3.8602 3.8602 4.3211 4.3211 5.0541 5.0541 5.0794 5.0794 13.5042 13.5042 k = 0.5000 0.5000 0.3971 ( 8256 PWs) bands (ev): -14.6935 -14.6935 -12.3129 -12.3129 -12.2635 -12.2635 -12.1580 -12.1580 -7.1496 -7.1496 -1.7015 -1.7015 -0.3772 -0.3772 0.0072 0.0072 0.8844 0.8844 1.1900 1.1900 1.1973 1.1973 1.5348 1.5348 2.0499 2.0499 3.7149 3.7149 3.8265 3.8265 3.8436 3.8436 3.8606 3.8606 4.3372 4.3372 5.0757 5.0757 5.0947 5.0947 13.5066 13.5066 k = 0.5000 0.5000 0.4118 ( 8240 PWs) bands (ev): -14.6785 -14.6785 -12.3142 -12.3142 -12.2632 -12.2632 -12.1872 -12.1872 -7.1472 -7.1472 -1.6453 -1.6453 -0.2920 -0.2920 0.0225 0.0225 0.8562 0.8562 1.1670 1.1670 1.1721 1.1721 1.5349 1.5349 1.9476 1.9476 3.6711 3.6711 3.8331 3.8331 3.8502 3.8502 3.8613 3.8613 4.3516 4.3516 5.0948 5.0948 5.1085 5.1085 13.5079 13.5079 k = 0.5000 0.5000 0.4265 ( 8236 PWs) bands (ev): -14.6653 -14.6653 -12.3160 -12.3160 -12.2630 -12.2630 -12.2117 -12.2117 -7.1452 -7.1452 -1.5989 -1.5989 -0.2056 -0.2056 0.0363 0.0363 0.8317 0.8317 1.1472 1.1472 1.1505 1.1505 1.5351 1.5351 1.8463 1.8463 3.6359 3.6359 3.8382 3.8382 3.8552 3.8552 3.8620 3.8620 4.3643 4.3643 5.1113 5.1113 5.1206 5.1206 13.5084 13.5084 k = 0.5000 0.5000 0.4412 ( 8212 PWs) bands (ev): -14.6542 -14.6542 -12.3185 -12.3185 -12.2628 -12.2628 -12.2313 -12.2313 -7.1435 -7.1435 -1.5620 -1.5620 -0.1217 -0.1217 0.0484 0.0484 0.8109 0.8109 1.1308 1.1308 1.1327 1.1327 1.5352 1.5352 1.7501 1.7501 3.6083 3.6083 3.8420 3.8420 3.8590 3.8590 3.8629 3.8629 4.3750 4.3750 5.1249 5.1249 5.1308 5.1308 13.5085 13.5085 k = 0.5000 0.5000 0.4559 ( 8212 PWs) bands (ev): -14.6454 -14.6454 -12.3215 -12.3215 -12.2626 -12.2626 -12.2457 -12.2457 -7.1422 -7.1422 -1.5341 -1.5341 -0.0456 -0.0456 0.0583 0.0583 0.7943 0.7943 1.1178 1.1178 1.1187 1.1187 1.5353 1.5353 1.6645 1.6645 3.5876 3.5876 3.8447 3.8447 3.8617 3.8617 3.8637 3.8637 4.3835 4.3835 5.1356 5.1356 5.1389 5.1389 13.5084 13.5084 k = 0.5000 0.5000 0.4706 ( 8232 PWs) bands (ev): -14.6389 -14.6389 -12.3245 -12.3245 -12.2625 -12.2625 -12.2553 -12.2553 -7.1413 -7.1413 -1.5145 -1.5145 0.0163 0.0163 0.0656 0.0656 0.7822 0.7822 1.1083 1.1083 1.1086 1.1086 1.5353 1.5353 1.5959 1.5959 3.5733 3.5733 3.8465 3.8465 3.8635 3.8635 3.8643 3.8643 4.3896 4.3896 5.1433 5.1433 5.1447 5.1447 13.5081 13.5081 k = 0.5000 0.5000 0.4853 ( 8240 PWs) bands (ev): -14.6350 -14.6350 -12.3267 -12.3267 -12.2624 -12.2624 -12.2607 -12.2607 -7.1407 -7.1407 -1.5029 -1.5029 0.0573 0.0573 0.0702 0.0702 0.7749 0.7749 1.1025 1.1025 1.1025 1.1025 1.5354 1.5354 1.5511 1.5511 3.5650 3.5650 3.8475 3.8475 3.8646 3.8646 3.8648 3.8648 4.3934 4.3934 5.1479 5.1479 5.1483 5.1483 13.5079 13.5079 k = 0.5000 0.5000 0.5000 ( 8240 PWs) bands (ev): -14.6337 -14.6337 -12.3276 -12.3276 -12.2624 -12.2624 -12.2624 -12.2624 -7.1405 -7.1405 -1.4991 -1.4991 0.0717 0.0717 0.0717 0.0717 0.7724 0.7724 1.1005 1.1005 1.1005 1.1005 1.5354 1.5354 1.5354 1.5354 3.5622 3.5622 3.8478 3.8478 3.8649 3.8649 3.8649 3.8649 4.3946 4.3946 5.1495 5.1495 5.1495 5.1495 13.5078 13.5078 Writing output data file CsIO3.save init_run : 1.18s CPU 0.69s WALL ( 1 calls) electrons : 528.56s CPU 441.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 528.56s CPU 441.92s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.57s CPU 0.30s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.31s WALL ( 263 calls) cegterg : 497.16s CPU 423.90s WALL ( 1157 calls) Called by sum_band: Called by *egterg: h_psi : 276.16s CPU 206.43s WALL ( 22446 calls) s_psi : 6.10s CPU 5.11s WALL ( 22446 calls) g_psi : 0.36s CPU 0.31s WALL ( 21026 calls) cdiaghg : 204.83s CPU 193.31s WALL ( 21289 calls) cegterg:over : 13.91s CPU 12.53s WALL ( 21026 calls) cegterg:upda : 10.94s CPU 10.26s WALL ( 21026 calls) cegterg:last : 4.05s CPU 3.65s WALL ( 2018 calls) cdiaghg:chol : 7.90s CPU 7.95s WALL ( 21289 calls) cdiaghg:inve : 1.92s CPU 1.77s WALL ( 21289 calls) cdiaghg:para : 10.49s CPU 10.89s WALL ( 42578 calls) Called by h_psi: h_psi:vloc : 249.99s CPU 184.31s WALL ( 22446 calls) h_psi:vnl : 25.84s CPU 21.81s WALL ( 22446 calls) add_vuspsi : 15.32s CPU 12.61s WALL ( 22446 calls) General routines calbec : 10.44s CPU 9.13s WALL ( 22446 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 243.80s CPU 179.18s WALL ( 986456 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.34s CPU 0.58s WALL ( 526 calls) Parallel routines fft_scatter : 122.71s CPU 103.83s WALL ( 986479 calls) PWSCF : 9m13.29s CPU 7m56.02s WALL This run was terminated on: 4: 7: 1 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=