Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Na3N.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 47 13 1953 1455 225 Max 58 48 14 1956 1471 230 Sum 2061 1701 489 70319 52635 8217 bravais-lattice index = 14 lattice parameter (alat) = 8.9290 a.u. unit-cell volume = 711.8721 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.928955 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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= 262 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 2) = ( 0.0000000 0.0147059 -0.0000000), wk = 0.0038168 k( 3) = ( 0.0000000 0.0294118 -0.0000000), wk = 0.0038168 k( 4) = ( 0.0000000 0.0441177 -0.0000000), wk = 0.0038168 k( 5) = ( 0.0000000 0.0588235 -0.0000000), wk = 0.0038168 k( 6) = ( 0.0000000 0.0735294 -0.0000000), wk = 0.0038168 k( 7) = ( 0.0000000 0.0882353 -0.0000000), wk = 0.0038168 k( 8) = ( 0.0000000 0.1029412 -0.0000000), wk = 0.0038168 k( 9) = ( 0.0000000 0.1176471 -0.0000000), wk = 0.0038168 k( 10) = ( 0.0000000 0.1323529 -0.0000000), wk = 0.0038168 k( 11) = ( 0.0000000 0.1470588 -0.0000000), wk = 0.0038168 k( 12) = ( 0.0000000 0.1617647 -0.0000000), wk = 0.0038168 k( 13) = ( 0.0000000 0.1764706 -0.0000000), wk = 0.0038168 k( 14) = ( 0.0000000 0.1911765 -0.0000000), wk = 0.0038168 k( 15) = ( 0.0000000 0.2058823 -0.0000000), wk = 0.0038168 k( 16) = ( 0.0000000 0.2205882 -0.0000000), wk = 0.0038168 k( 17) = ( 0.0000000 0.2352941 -0.0000000), wk = 0.0038168 k( 18) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0038168 k( 19) = ( 0.0000000 0.2647059 -0.0000000), wk = 0.0038168 k( 20) = ( 0.0000000 0.2794118 -0.0000000), wk = 0.0038168 k( 21) = ( 0.0000000 0.2941177 -0.0000000), wk = 0.0038168 k( 22) = ( 0.0000000 0.3088235 -0.0000000), wk = 0.0038168 k( 23) = ( 0.0000000 0.3235294 -0.0000000), wk = 0.0038168 k( 24) = ( 0.0000000 0.3382353 -0.0000000), wk = 0.0038168 k( 25) = ( 0.0000000 0.3529412 -0.0000000), wk = 0.0038168 k( 26) = ( 0.0000000 0.3676471 -0.0000000), wk = 0.0038168 k( 27) = ( 0.0000000 0.3823529 -0.0000000), wk = 0.0038168 k( 28) = ( 0.0000000 0.3970588 -0.0000000), wk = 0.0038168 k( 29) = ( 0.0000000 0.4117647 -0.0000000), wk = 0.0038168 k( 30) = ( 0.0000000 0.4264706 -0.0000000), wk = 0.0038168 k( 31) = ( 0.0000000 0.4411765 -0.0000000), wk = 0.0038168 k( 32) = ( 0.0000000 0.4558823 -0.0000000), wk = 0.0038168 k( 33) = ( 0.0000000 0.4705882 -0.0000000), wk = 0.0038168 k( 34) = ( 0.0000000 0.4852941 -0.0000000), wk = 0.0038168 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038168 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038168 k( 37) = ( 0.0147059 0.5000000 -0.0000000), wk = 0.0038168 k( 38) = ( 0.0294118 0.5000000 -0.0000000), wk = 0.0038168 k( 39) = ( 0.0441177 0.5000000 -0.0000000), wk = 0.0038168 k( 40) = ( 0.0588235 0.5000000 -0.0000000), wk = 0.0038168 k( 41) = ( 0.0735294 0.5000000 -0.0000000), wk = 0.0038168 k( 42) = ( 0.0882353 0.5000000 -0.0000000), wk = 0.0038168 k( 43) = ( 0.1029412 0.5000000 -0.0000000), wk = 0.0038168 k( 44) = ( 0.1176471 0.5000000 -0.0000000), wk = 0.0038168 k( 45) = ( 0.1323529 0.5000000 -0.0000000), wk = 0.0038168 k( 46) = ( 0.1470588 0.5000000 -0.0000000), wk = 0.0038168 k( 47) = ( 0.1617647 0.5000000 -0.0000000), wk = 0.0038168 k( 48) = ( 0.1764706 0.5000000 -0.0000000), wk = 0.0038168 k( 49) = ( 0.1911765 0.5000000 -0.0000000), wk = 0.0038168 k( 50) = ( 0.2058823 0.5000000 -0.0000000), wk = 0.0038168 k( 51) = ( 0.2205882 0.5000000 -0.0000000), wk = 0.0038168 k( 52) = ( 0.2352941 0.5000000 -0.0000000), wk = 0.0038168 k( 53) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0038168 k( 54) = ( 0.2647059 0.5000000 -0.0000000), wk = 0.0038168 k( 55) = ( 0.2794118 0.5000000 -0.0000000), wk = 0.0038168 k( 56) = ( 0.2941177 0.5000000 -0.0000000), wk = 0.0038168 k( 57) = ( 0.3088235 0.5000000 -0.0000000), wk = 0.0038168 k( 58) = ( 0.3235294 0.5000000 -0.0000000), wk = 0.0038168 k( 59) = ( 0.3382353 0.5000000 -0.0000000), wk = 0.0038168 k( 60) = ( 0.3529412 0.5000000 -0.0000000), wk = 0.0038168 k( 61) = ( 0.3676471 0.5000000 -0.0000000), wk = 0.0038168 k( 62) = ( 0.3823529 0.5000000 -0.0000000), wk = 0.0038168 k( 63) = ( 0.3970588 0.5000000 -0.0000000), wk = 0.0038168 k( 64) = ( 0.4117647 0.5000000 -0.0000000), wk = 0.0038168 k( 65) = ( 0.4264706 0.5000000 -0.0000000), wk = 0.0038168 k( 66) = ( 0.4411765 0.5000000 -0.0000000), wk = 0.0038168 k( 67) = ( 0.4558823 0.5000000 -0.0000000), wk = 0.0038168 k( 68) = ( 0.4705882 0.5000000 -0.0000000), wk = 0.0038168 k( 69) = ( 0.4852941 0.5000000 -0.0000000), wk = 0.0038168 k( 70) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038168 k( 71) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038168 k( 72) = ( 0.4895833 0.4895833 -0.0000000), wk = 0.0038168 k( 73) = ( 0.4791667 0.4791667 -0.0000000), wk = 0.0038168 k( 74) = ( 0.4687500 0.4687500 -0.0000000), wk = 0.0038168 k( 75) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0038168 k( 76) = ( 0.4479167 0.4479167 -0.0000000), wk = 0.0038168 k( 77) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0038168 k( 78) = ( 0.4270833 0.4270833 -0.0000000), wk = 0.0038168 k( 79) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0038168 k( 80) = ( 0.4062500 0.4062500 -0.0000000), wk = 0.0038168 k( 81) = ( 0.3958333 0.3958333 -0.0000000), wk = 0.0038168 k( 82) = ( 0.3854167 0.3854167 -0.0000000), wk = 0.0038168 k( 83) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0038168 k( 84) = ( 0.3645833 0.3645833 -0.0000000), wk = 0.0038168 k( 85) = ( 0.3541667 0.3541667 -0.0000000), wk = 0.0038168 k( 86) = ( 0.3437500 0.3437500 -0.0000000), wk = 0.0038168 k( 87) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0038168 k( 88) = ( 0.3229167 0.3229167 -0.0000000), wk = 0.0038168 k( 89) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0038168 k( 90) = ( 0.3020833 0.3020833 -0.0000000), wk = 0.0038168 k( 91) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0038168 k( 92) = ( 0.2812500 0.2812500 -0.0000000), wk = 0.0038168 k( 93) = ( 0.2708333 0.2708333 -0.0000000), wk = 0.0038168 k( 94) = ( 0.2604167 0.2604167 -0.0000000), wk = 0.0038168 k( 95) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0038168 k( 96) = ( 0.2395833 0.2395833 -0.0000000), wk = 0.0038168 k( 97) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0038168 k( 98) = ( 0.2187500 0.2187500 -0.0000000), wk = 0.0038168 k( 99) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0038168 k( 100) = ( 0.1979167 0.1979167 -0.0000000), wk = 0.0038168 k( 101) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0038168 k( 102) = ( 0.1770833 0.1770833 -0.0000000), wk = 0.0038168 k( 103) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0038168 k( 104) = ( 0.1562500 0.1562500 -0.0000000), wk = 0.0038168 k( 105) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0038168 k( 106) = ( 0.1354167 0.1354167 -0.0000000), wk = 0.0038168 k( 107) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0038168 k( 108) = ( 0.1145833 0.1145833 -0.0000000), wk = 0.0038168 k( 109) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0038168 k( 110) = ( 0.0937500 0.0937500 -0.0000000), wk = 0.0038168 k( 111) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0038168 k( 112) = ( 0.0729167 0.0729167 -0.0000000), wk = 0.0038168 k( 113) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0038168 k( 114) = ( 0.0520833 0.0520833 -0.0000000), wk = 0.0038168 k( 115) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0038168 k( 116) = ( 0.0312500 0.0312500 -0.0000000), wk = 0.0038168 k( 117) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0038168 k( 118) = ( 0.0104167 0.0104167 -0.0000000), wk = 0.0038168 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 121) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038168 k( 122) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038168 k( 123) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038168 k( 124) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038168 k( 125) = ( 0.0431035 0.0431034 0.0431034), wk = 0.0038168 k( 126) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038168 k( 127) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038168 k( 128) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038168 k( 129) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038168 k( 130) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038168 k( 131) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038168 k( 132) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038168 k( 133) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038168 k( 134) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038168 k( 135) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038168 k( 136) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038168 k( 137) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038168 k( 138) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038168 k( 139) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038168 k( 140) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038168 k( 141) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038168 k( 142) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038168 k( 143) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038168 k( 144) = ( 0.2068966 0.2068965 0.2068965), wk = 0.0038168 k( 145) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038168 k( 146) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038168 k( 147) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038168 k( 148) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038168 k( 149) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038168 k( 150) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038168 k( 151) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038168 k( 152) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038168 k( 153) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038168 k( 154) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038168 k( 155) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038168 k( 156) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038168 k( 157) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038168 k( 158) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038168 k( 159) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038168 k( 160) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038168 k( 161) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038168 k( 162) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038168 k( 163) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038168 k( 164) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038168 k( 165) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038168 k( 166) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038168 k( 167) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038168 k( 168) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038168 k( 169) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038168 k( 170) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038168 k( 171) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038168 k( 172) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038168 k( 173) = ( 0.4568966 0.4568965 0.4568965), wk = 0.0038168 k( 174) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038168 k( 175) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038168 k( 176) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038168 k( 177) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038168 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 180) = ( 0.4895833 0.5000000 0.4895833), wk = 0.0038168 k( 181) = ( 0.4791667 0.5000000 0.4791667), wk = 0.0038168 k( 182) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0038168 k( 183) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0038168 k( 184) = ( 0.4479167 0.5000000 0.4479167), wk = 0.0038168 k( 185) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0038168 k( 186) = ( 0.4270833 0.5000000 0.4270833), wk = 0.0038168 k( 187) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0038168 k( 188) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0038168 k( 189) = ( 0.3958333 0.5000000 0.3958333), wk = 0.0038168 k( 190) = ( 0.3854167 0.5000000 0.3854167), wk = 0.0038168 k( 191) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0038168 k( 192) = ( 0.3645833 0.5000000 0.3645833), wk = 0.0038168 k( 193) = ( 0.3541667 0.5000000 0.3541667), wk = 0.0038168 k( 194) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0038168 k( 195) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0038168 k( 196) = ( 0.3229167 0.5000000 0.3229167), wk = 0.0038168 k( 197) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0038168 k( 198) = ( 0.3020833 0.5000000 0.3020833), wk = 0.0038168 k( 199) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0038168 k( 200) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0038168 k( 201) = ( 0.2708333 0.5000000 0.2708333), wk = 0.0038168 k( 202) = ( 0.2604167 0.5000000 0.2604167), wk = 0.0038168 k( 203) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0038168 k( 204) = ( 0.2395833 0.5000000 0.2395833), wk = 0.0038168 k( 205) = ( 0.2291667 0.5000000 0.2291667), wk = 0.0038168 k( 206) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0038168 k( 207) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0038168 k( 208) = ( 0.1979167 0.5000000 0.1979167), wk = 0.0038168 k( 209) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0038168 k( 210) = ( 0.1770833 0.5000000 0.1770833), wk = 0.0038168 k( 211) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0038168 k( 212) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0038168 k( 213) = ( 0.1458333 0.5000000 0.1458333), wk = 0.0038168 k( 214) = ( 0.1354167 0.5000000 0.1354167), wk = 0.0038168 k( 215) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0038168 k( 216) = ( 0.1145833 0.5000000 0.1145833), wk = 0.0038168 k( 217) = ( 0.1041667 0.5000000 0.1041667), wk = 0.0038168 k( 218) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0038168 k( 219) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0038168 k( 220) = ( 0.0729167 0.5000000 0.0729167), wk = 0.0038168 k( 221) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0038168 k( 222) = ( 0.0520833 0.5000000 0.0520833), wk = 0.0038168 k( 223) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0038168 k( 224) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0038168 k( 225) = ( 0.0208333 0.5000000 0.0208333), wk = 0.0038168 k( 226) = ( 0.0104167 0.5000000 0.0104167), wk = 0.0038168 k( 227) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038168 k( 228) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038168 k( 229) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038168 k( 230) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038168 k( 231) = ( 0.5000000 0.5000000 0.0441176), wk = 0.0038168 k( 232) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038168 k( 233) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038168 k( 234) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038168 k( 235) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038168 k( 236) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038168 k( 237) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038168 k( 238) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038168 k( 239) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038168 k( 240) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038168 k( 241) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038168 k( 242) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038168 k( 243) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038168 k( 244) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038168 k( 245) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038168 k( 246) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038168 k( 247) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038168 k( 248) = ( 0.5000000 0.5000000 0.2941176), wk = 0.0038168 k( 249) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038168 k( 250) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038168 k( 251) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038168 k( 252) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038168 k( 253) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038168 k( 254) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038168 k( 255) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038168 k( 256) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038168 k( 257) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038168 k( 258) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038168 k( 259) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038168 k( 260) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038168 k( 261) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038168 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 2) = ( 0.0000000 0.0147059 0.0000000), wk = 0.0038168 k( 3) = ( 0.0000000 0.0294118 0.0000000), wk = 0.0038168 k( 4) = ( 0.0000000 0.0441177 0.0000000), wk = 0.0038168 k( 5) = ( 0.0000000 0.0588235 0.0000000), wk = 0.0038168 k( 6) = ( 0.0000000 0.0735294 0.0000000), wk = 0.0038168 k( 7) = ( 0.0000000 0.0882353 0.0000000), wk = 0.0038168 k( 8) = ( 0.0000000 0.1029412 0.0000000), wk = 0.0038168 k( 9) = ( 0.0000000 0.1176471 0.0000000), wk = 0.0038168 k( 10) = ( 0.0000000 0.1323529 0.0000000), wk = 0.0038168 k( 11) = ( 0.0000000 0.1470588 0.0000000), wk = 0.0038168 k( 12) = ( 0.0000000 0.1617647 0.0000000), wk = 0.0038168 k( 13) = ( 0.0000000 0.1764706 0.0000000), wk = 0.0038168 k( 14) = ( 0.0000000 0.1911765 0.0000000), wk = 0.0038168 k( 15) = ( 0.0000000 0.2058823 0.0000000), wk = 0.0038168 k( 16) = ( 0.0000000 0.2205882 0.0000000), wk = 0.0038168 k( 17) = ( 0.0000000 0.2352941 0.0000000), wk = 0.0038168 k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0038168 k( 19) = ( 0.0000000 0.2647059 0.0000000), wk = 0.0038168 k( 20) = ( 0.0000000 0.2794118 0.0000000), wk = 0.0038168 k( 21) = ( 0.0000000 0.2941177 0.0000000), wk = 0.0038168 k( 22) = ( 0.0000000 0.3088235 0.0000000), wk = 0.0038168 k( 23) = ( 0.0000000 0.3235294 0.0000000), wk = 0.0038168 k( 24) = ( 0.0000000 0.3382353 0.0000000), wk = 0.0038168 k( 25) = ( 0.0000000 0.3529412 0.0000000), wk = 0.0038168 k( 26) = ( 0.0000000 0.3676471 0.0000000), wk = 0.0038168 k( 27) = ( 0.0000000 0.3823529 0.0000000), wk = 0.0038168 k( 28) = ( 0.0000000 0.3970588 0.0000000), wk = 0.0038168 k( 29) = ( 0.0000000 0.4117647 0.0000000), wk = 0.0038168 k( 30) = ( 0.0000000 0.4264706 0.0000000), wk = 0.0038168 k( 31) = ( 0.0000000 0.4411765 0.0000000), wk = 0.0038168 k( 32) = ( 0.0000000 0.4558823 0.0000000), wk = 0.0038168 k( 33) = ( 0.0000000 0.4705882 0.0000000), wk = 0.0038168 k( 34) = ( 0.0000000 0.4852941 0.0000000), wk = 0.0038168 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038168 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038168 k( 37) = ( 0.0147059 0.5000000 0.0000000), wk = 0.0038168 k( 38) = ( 0.0294118 0.5000000 0.0000000), wk = 0.0038168 k( 39) = ( 0.0441177 0.5000000 0.0000000), wk = 0.0038168 k( 40) = ( 0.0588235 0.5000000 0.0000000), wk = 0.0038168 k( 41) = ( 0.0735294 0.5000000 0.0000000), wk = 0.0038168 k( 42) = ( 0.0882353 0.5000000 0.0000000), wk = 0.0038168 k( 43) = ( 0.1029412 0.5000000 0.0000000), wk = 0.0038168 k( 44) = ( 0.1176471 0.5000000 0.0000000), wk = 0.0038168 k( 45) = ( 0.1323529 0.5000000 0.0000000), wk = 0.0038168 k( 46) = ( 0.1470588 0.5000000 0.0000000), wk = 0.0038168 k( 47) = ( 0.1617647 0.5000000 0.0000000), wk = 0.0038168 k( 48) = ( 0.1764706 0.5000000 0.0000000), wk = 0.0038168 k( 49) = ( 0.1911765 0.5000000 0.0000000), wk = 0.0038168 k( 50) = ( 0.2058823 0.5000000 0.0000000), wk = 0.0038168 k( 51) = ( 0.2205882 0.5000000 0.0000000), wk = 0.0038168 k( 52) = ( 0.2352941 0.5000000 0.0000000), wk = 0.0038168 k( 53) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0038168 k( 54) = ( 0.2647059 0.5000000 0.0000000), wk = 0.0038168 k( 55) = ( 0.2794118 0.5000000 0.0000000), wk = 0.0038168 k( 56) = ( 0.2941177 0.5000000 0.0000000), wk = 0.0038168 k( 57) = ( 0.3088235 0.5000000 0.0000000), wk = 0.0038168 k( 58) = ( 0.3235294 0.5000000 0.0000000), wk = 0.0038168 k( 59) = ( 0.3382353 0.5000000 0.0000000), wk = 0.0038168 k( 60) = ( 0.3529412 0.5000000 0.0000000), wk = 0.0038168 k( 61) = ( 0.3676471 0.5000000 0.0000000), wk = 0.0038168 k( 62) = ( 0.3823529 0.5000000 0.0000000), wk = 0.0038168 k( 63) = ( 0.3970588 0.5000000 0.0000000), wk = 0.0038168 k( 64) = ( 0.4117647 0.5000000 0.0000000), wk = 0.0038168 k( 65) = ( 0.4264706 0.5000000 0.0000000), wk = 0.0038168 k( 66) = ( 0.4411765 0.5000000 0.0000000), wk = 0.0038168 k( 67) = ( 0.4558823 0.5000000 0.0000000), wk = 0.0038168 k( 68) = ( 0.4705882 0.5000000 0.0000000), wk = 0.0038168 k( 69) = ( 0.4852941 0.5000000 0.0000000), wk = 0.0038168 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038168 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038168 k( 72) = ( 0.4895833 0.4895833 0.0000000), wk = 0.0038168 k( 73) = ( 0.4791667 0.4791667 0.0000000), wk = 0.0038168 k( 74) = ( 0.4687500 0.4687500 0.0000000), wk = 0.0038168 k( 75) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0038168 k( 76) = ( 0.4479167 0.4479167 0.0000000), wk = 0.0038168 k( 77) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0038168 k( 78) = ( 0.4270833 0.4270833 0.0000000), wk = 0.0038168 k( 79) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0038168 k( 80) = ( 0.4062500 0.4062500 -0.0000000), wk = 0.0038168 k( 81) = ( 0.3958333 0.3958333 0.0000000), wk = 0.0038168 k( 82) = ( 0.3854167 0.3854167 0.0000000), wk = 0.0038168 k( 83) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0038168 k( 84) = ( 0.3645833 0.3645833 -0.0000000), wk = 0.0038168 k( 85) = ( 0.3541667 0.3541667 0.0000000), wk = 0.0038168 k( 86) = ( 0.3437500 0.3437500 0.0000000), wk = 0.0038168 k( 87) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0038168 k( 88) = ( 0.3229167 0.3229167 0.0000000), wk = 0.0038168 k( 89) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0038168 k( 90) = ( 0.3020833 0.3020833 0.0000000), wk = 0.0038168 k( 91) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0038168 k( 92) = ( 0.2812500 0.2812500 0.0000000), wk = 0.0038168 k( 93) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0038168 k( 94) = ( 0.2604167 0.2604167 0.0000000), wk = 0.0038168 k( 95) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0038168 k( 96) = ( 0.2395833 0.2395833 0.0000000), wk = 0.0038168 k( 97) = ( 0.2291667 0.2291667 0.0000000), wk = 0.0038168 k( 98) = ( 0.2187500 0.2187500 0.0000000), wk = 0.0038168 k( 99) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0038168 k( 100) = ( 0.1979167 0.1979167 0.0000000), wk = 0.0038168 k( 101) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0038168 k( 102) = ( 0.1770833 0.1770833 0.0000000), wk = 0.0038168 k( 103) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0038168 k( 104) = ( 0.1562500 0.1562500 -0.0000000), wk = 0.0038168 k( 105) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0038168 k( 106) = ( 0.1354167 0.1354167 0.0000000), wk = 0.0038168 k( 107) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0038168 k( 108) = ( 0.1145833 0.1145833 0.0000000), wk = 0.0038168 k( 109) = ( 0.1041667 0.1041667 0.0000000), wk = 0.0038168 k( 110) = ( 0.0937500 0.0937500 0.0000000), wk = 0.0038168 k( 111) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0038168 k( 112) = ( 0.0729167 0.0729167 0.0000000), wk = 0.0038168 k( 113) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0038168 k( 114) = ( 0.0520833 0.0520833 0.0000000), wk = 0.0038168 k( 115) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0038168 k( 116) = ( 0.0312500 0.0312500 0.0000000), wk = 0.0038168 k( 117) = ( 0.0208333 0.0208333 0.0000000), wk = 0.0038168 k( 118) = ( 0.0104167 0.0104167 0.0000000), wk = 0.0038168 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 121) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038168 k( 122) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038168 k( 123) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038168 k( 124) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038168 k( 125) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0038168 k( 126) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038168 k( 127) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038168 k( 128) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038168 k( 129) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038168 k( 130) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038168 k( 131) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038168 k( 132) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038168 k( 133) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038168 k( 134) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038168 k( 135) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038168 k( 136) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038168 k( 137) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038168 k( 138) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038168 k( 139) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038168 k( 140) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038168 k( 141) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038168 k( 142) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038168 k( 143) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038168 k( 144) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0038168 k( 145) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038168 k( 146) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038168 k( 147) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038168 k( 148) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038168 k( 149) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038168 k( 150) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038168 k( 151) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038168 k( 152) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038168 k( 153) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038168 k( 154) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038168 k( 155) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038168 k( 156) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038168 k( 157) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038168 k( 158) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038168 k( 159) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038168 k( 160) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038168 k( 161) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038168 k( 162) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038168 k( 163) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038168 k( 164) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038168 k( 165) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038168 k( 166) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038168 k( 167) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038168 k( 168) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038168 k( 169) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038168 k( 170) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038168 k( 171) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038168 k( 172) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038168 k( 173) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0038168 k( 174) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038168 k( 175) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038168 k( 176) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038168 k( 177) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038168 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 180) = ( 0.4895833 0.5000000 0.4895833), wk = 0.0038168 k( 181) = ( 0.4791667 0.5000000 0.4791667), wk = 0.0038168 k( 182) = ( 0.4687500 0.5000000 0.4687500), wk = 0.0038168 k( 183) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0038168 k( 184) = ( 0.4479167 0.5000000 0.4479167), wk = 0.0038168 k( 185) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0038168 k( 186) = ( 0.4270833 0.5000000 0.4270833), wk = 0.0038168 k( 187) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0038168 k( 188) = ( 0.4062500 0.5000000 0.4062500), wk = 0.0038168 k( 189) = ( 0.3958333 0.5000000 0.3958333), wk = 0.0038168 k( 190) = ( 0.3854167 0.5000000 0.3854167), wk = 0.0038168 k( 191) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0038168 k( 192) = ( 0.3645833 0.5000000 0.3645833), wk = 0.0038168 k( 193) = ( 0.3541667 0.5000000 0.3541667), wk = 0.0038168 k( 194) = ( 0.3437500 0.5000000 0.3437500), wk = 0.0038168 k( 195) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0038168 k( 196) = ( 0.3229167 0.5000000 0.3229167), wk = 0.0038168 k( 197) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0038168 k( 198) = ( 0.3020833 0.5000000 0.3020833), wk = 0.0038168 k( 199) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0038168 k( 200) = ( 0.2812500 0.5000000 0.2812500), wk = 0.0038168 k( 201) = ( 0.2708333 0.5000000 0.2708333), wk = 0.0038168 k( 202) = ( 0.2604167 0.5000000 0.2604167), wk = 0.0038168 k( 203) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0038168 k( 204) = ( 0.2395833 0.5000000 0.2395833), wk = 0.0038168 k( 205) = ( 0.2291667 0.5000000 0.2291667), wk = 0.0038168 k( 206) = ( 0.2187500 0.5000000 0.2187500), wk = 0.0038168 k( 207) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0038168 k( 208) = ( 0.1979167 0.5000000 0.1979167), wk = 0.0038168 k( 209) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0038168 k( 210) = ( 0.1770833 0.5000000 0.1770833), wk = 0.0038168 k( 211) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0038168 k( 212) = ( 0.1562500 0.5000000 0.1562500), wk = 0.0038168 k( 213) = ( 0.1458333 0.5000000 0.1458333), wk = 0.0038168 k( 214) = ( 0.1354167 0.5000000 0.1354167), wk = 0.0038168 k( 215) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0038168 k( 216) = ( 0.1145833 0.5000000 0.1145833), wk = 0.0038168 k( 217) = ( 0.1041667 0.5000000 0.1041667), wk = 0.0038168 k( 218) = ( 0.0937500 0.5000000 0.0937500), wk = 0.0038168 k( 219) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0038168 k( 220) = ( 0.0729167 0.5000000 0.0729167), wk = 0.0038168 k( 221) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0038168 k( 222) = ( 0.0520833 0.5000000 0.0520833), wk = 0.0038168 k( 223) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0038168 k( 224) = ( 0.0312500 0.5000000 0.0312500), wk = 0.0038168 k( 225) = ( 0.0208333 0.5000000 0.0208333), wk = 0.0038168 k( 226) = ( 0.0104167 0.5000000 0.0104167), wk = 0.0038168 k( 227) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038168 k( 228) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038168 k( 229) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038168 k( 230) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038168 k( 231) = ( 0.5000000 0.5000000 0.0441177), wk = 0.0038168 k( 232) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038168 k( 233) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038168 k( 234) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038168 k( 235) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038168 k( 236) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038168 k( 237) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038168 k( 238) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038168 k( 239) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038168 k( 240) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038168 k( 241) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038168 k( 242) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038168 k( 243) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038168 k( 244) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038168 k( 245) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038168 k( 246) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038168 k( 247) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038168 k( 248) = ( 0.5000000 0.5000000 0.2941177), wk = 0.0038168 k( 249) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038168 k( 250) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038168 k( 251) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038168 k( 252) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038168 k( 253) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038168 k( 254) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038168 k( 255) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038168 k( 256) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038168 k( 257) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038168 k( 258) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038168 k( 259) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038168 k( 260) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038168 k( 261) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038168 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 Dense grid: 70319 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 52635 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 372, 40) NL pseudopotentials 0.16 Mb ( 186, 56) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1953) G-vector shells 0.00 Mb ( 436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 372, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 56, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Na3N.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.6 secs Computing kpt #: 19 total cpu time spent up to now is 7.9 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.5 secs Computing kpt #: 22 total cpu time spent up to now is 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.6 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.2 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.1 secs Computing kpt #: 31 total cpu time spent up to now is 11.4 secs Computing kpt #: 32 total cpu time spent up to now is 11.6 secs Computing kpt #: 33 total cpu time spent up to now is 12.0 secs Computing kpt #: 34 total cpu time spent up to now is 12.3 secs Computing kpt #: 35 total cpu time spent up to now is 12.6 secs Computing kpt #: 36 total cpu time spent up to now is 13.0 secs Computing kpt #: 37 total cpu time spent up to now is 13.3 secs Computing kpt #: 38 total cpu time spent up to now is 13.6 secs Computing kpt #: 39 total cpu time spent up to now is 13.9 secs Computing kpt #: 40 total cpu time spent up to now is 14.2 secs Computing kpt #: 41 total cpu time spent up to now is 14.5 secs Computing kpt #: 42 total cpu time spent up to now is 14.7 secs Computing kpt #: 43 total cpu time spent up to now is 15.0 secs Computing kpt #: 44 total cpu time spent up to now is 15.3 secs Computing kpt #: 45 total cpu time spent up to now is 15.6 secs Computing kpt #: 46 total cpu time spent up to now is 15.9 secs Computing kpt #: 47 total cpu time spent up to now is 16.2 secs Computing kpt #: 48 total cpu time spent up to now is 16.4 secs Computing kpt #: 49 total cpu time spent up to now is 16.7 secs Computing kpt #: 50 total cpu time spent up to now is 17.0 secs Computing kpt #: 51 total cpu time spent up to now is 17.2 secs Computing kpt #: 52 total cpu time spent up to now is 17.5 secs Computing kpt #: 53 total cpu time spent up to now is 17.8 secs Computing kpt #: 54 total cpu time spent up to now is 18.0 secs Computing kpt #: 55 total cpu time spent up to now is 18.2 secs Computing kpt #: 56 total cpu time spent up to now is 18.5 secs Computing kpt #: 57 total cpu time spent up to now is 18.7 secs Computing kpt #: 58 total cpu time spent up to now is 18.9 secs Computing kpt #: 59 total cpu time spent up to now is 19.1 secs Computing kpt #: 60 total cpu time spent up to now is 19.4 secs Computing kpt #: 61 total cpu time spent up to now is 19.6 secs Computing kpt #: 62 total cpu time spent up to now is 19.8 secs Computing kpt #: 63 total cpu time spent up to now is 20.0 secs Computing kpt #: 64 total cpu time spent up to now is 20.2 secs Computing kpt #: 65 total cpu time spent up to now is 20.5 secs Computing kpt #: 66 total cpu time spent up to now is 20.7 secs Computing kpt #: 67 total cpu time spent up to now is 20.9 secs Computing kpt #: 68 total cpu time spent up to now is 21.1 secs Computing kpt #: 69 total cpu time spent up to now is 21.3 secs Computing kpt #: 70 total cpu time spent up to now is 21.5 secs Computing kpt #: 71 total cpu time spent up to now is 21.7 secs Computing kpt #: 72 total cpu time spent up to now is 21.9 secs Computing kpt #: 73 total cpu time spent up to now is 22.1 secs Computing kpt #: 74 total cpu time spent up to now is 22.3 secs Computing kpt #: 75 total cpu time spent up to now is 22.6 secs Computing kpt #: 76 total cpu time spent up to now is 22.8 secs Computing kpt #: 77 total cpu time spent up to now is 23.0 secs Computing kpt #: 78 total cpu time spent up to now is 23.2 secs Computing kpt #: 79 total cpu time spent up to now is 23.4 secs Computing kpt #: 80 total cpu time spent up to now is 23.6 secs Computing kpt #: 81 total cpu time spent up to now is 23.9 secs Computing kpt #: 82 total cpu time spent up to now is 24.1 secs Computing kpt #: 83 total cpu time spent up to now is 24.3 secs Computing kpt #: 84 total cpu time spent up to now is 24.6 secs Computing kpt #: 85 total cpu time spent up to now is 24.8 secs Computing kpt #: 86 total cpu time spent up to now is 25.1 secs Computing kpt #: 87 total cpu time spent up to now is 25.3 secs Computing kpt #: 88 total cpu time spent up to now is 25.6 secs Computing kpt #: 89 total cpu time spent up to now is 25.9 secs Computing kpt #: 90 total cpu time spent up to now is 26.2 secs Computing kpt #: 91 total cpu time spent up to now is 26.5 secs Computing kpt #: 92 total cpu time spent up to now is 26.8 secs Computing kpt #: 93 total cpu time spent up to now is 27.1 secs Computing kpt #: 94 total cpu time spent up to now is 27.4 secs Computing kpt #: 95 total cpu time spent up to now is 27.7 secs Computing kpt #: 96 total cpu time spent up to now is 28.0 secs Computing kpt #: 97 total cpu time spent up to now is 28.2 secs Computing kpt #: 98 total cpu time spent up to now is 28.5 secs Computing kpt #: 99 total cpu time spent up to now is 28.8 secs Computing kpt #: 100 total cpu time spent up to now is 29.0 secs Computing kpt #: 101 total cpu time spent up to now is 29.3 secs Computing kpt #: 102 total cpu time spent up to now is 29.6 secs Computing kpt #: 103 total cpu time spent up to now is 29.9 secs Computing kpt #: 104 total cpu time spent up to now is 30.2 secs Computing kpt #: 105 total cpu time spent up to now is 30.4 secs Computing kpt #: 106 total cpu time spent up to now is 30.7 secs Computing kpt #: 107 total cpu time spent up to now is 31.0 secs Computing kpt #: 108 total cpu time spent up to now is 31.3 secs Computing kpt #: 109 total cpu time spent up to now is 31.6 secs Computing kpt #: 110 total cpu time spent up to now is 31.9 secs Computing kpt #: 111 total cpu time spent up to now is 32.1 secs Computing kpt #: 112 total cpu time spent up to now is 32.4 secs Computing kpt #: 113 total cpu time spent up to now is 32.7 secs Computing kpt #: 114 total cpu time spent up to now is 33.0 secs Computing kpt #: 115 total cpu time spent up to now is 33.3 secs Computing kpt #: 116 total cpu time spent up to now is 33.6 secs Computing kpt #: 117 total cpu time spent up to now is 34.0 secs Computing kpt #: 118 total cpu time spent up to now is 34.3 secs Computing kpt #: 119 total cpu time spent up to now is 34.6 secs Computing kpt #: 120 total cpu time spent up to now is 34.9 secs Computing kpt #: 121 total cpu time spent up to now is 35.2 secs Computing kpt #: 122 total cpu time spent up to now is 35.5 secs Computing kpt #: 123 total cpu time spent up to now is 35.8 secs Computing kpt #: 124 total cpu time spent up to now is 36.1 secs Computing kpt #: 125 total cpu time spent up to now is 36.4 secs Computing kpt #: 126 total cpu time spent up to now is 36.6 secs Computing kpt #: 127 total cpu time spent up to now is 36.9 secs Computing kpt #: 128 total cpu time spent up to now is 37.2 secs Computing kpt #: 129 total cpu time spent up to now is 37.4 secs Computing kpt #: 130 total cpu time spent up to now is 37.7 secs Computing kpt #: 131 total cpu time spent up to now is 37.9 secs Computing kpt #: 132 total cpu time spent up to now is 38.1 secs Computing kpt #: 133 total cpu time spent up to now is 38.4 secs Computing kpt #: 134 total cpu time spent up to now is 38.6 secs Computing kpt #: 135 total cpu time spent up to now is 38.9 secs Computing kpt #: 136 total cpu time spent up to now is 39.1 secs Computing kpt #: 137 total cpu time spent up to now is 39.3 secs Computing kpt #: 138 total cpu time spent up to now is 39.6 secs Computing kpt #: 139 total cpu time spent up to now is 39.8 secs Computing kpt #: 140 total cpu time spent up to now is 40.0 secs Computing kpt #: 141 total cpu time spent up to now is 40.3 secs Computing kpt #: 142 total cpu time spent up to now is 40.5 secs Computing kpt #: 143 total cpu time spent up to now is 40.8 secs Computing kpt #: 144 total cpu time spent up to now is 41.0 secs Computing kpt #: 145 total cpu time spent up to now is 41.3 secs Computing kpt #: 146 total cpu time spent up to now is 41.5 secs Computing kpt #: 147 total cpu time spent up to now is 41.7 secs Computing kpt #: 148 total cpu time spent up to now is 42.0 secs Computing kpt #: 149 total cpu time spent up to now is 42.2 secs Computing kpt #: 150 total cpu time spent up to now is 42.5 secs Computing kpt #: 151 total cpu time spent up to now is 42.7 secs Computing kpt #: 152 total cpu time spent up to now is 43.0 secs Computing kpt #: 153 total cpu time spent up to now is 43.2 secs Computing kpt #: 154 total cpu time spent up to now is 43.5 secs Computing kpt #: 155 total cpu time spent up to now is 43.7 secs Computing kpt #: 156 total cpu time spent up to now is 43.9 secs Computing kpt #: 157 total cpu time spent up to now is 44.2 secs Computing kpt #: 158 total cpu time spent up to now is 44.4 secs Computing kpt #: 159 total cpu time spent up to now is 44.7 secs Computing kpt #: 160 total cpu time spent up to now is 44.9 secs Computing kpt #: 161 total cpu time spent up to now is 45.2 secs Computing kpt #: 162 total cpu time spent up to now is 45.4 secs Computing kpt #: 163 total cpu time spent up to now is 45.6 secs Computing kpt #: 164 total cpu time spent up to now is 45.9 secs Computing kpt #: 165 total cpu time spent up to now is 46.1 secs Computing kpt #: 166 total cpu time spent up to now is 46.4 secs Computing kpt #: 167 total cpu time spent up to now is 46.6 secs Computing kpt #: 168 total cpu time spent up to now is 46.8 secs Computing kpt #: 169 total cpu time spent up to now is 47.1 secs Computing kpt #: 170 total cpu time spent up to now is 47.3 secs Computing kpt #: 171 total cpu time spent up to now is 47.6 secs Computing kpt #: 172 total cpu time spent up to now is 47.8 secs Computing kpt #: 173 total cpu time spent up to now is 48.0 secs Computing kpt #: 174 total cpu time spent up to now is 48.3 secs Computing kpt #: 175 total cpu time spent up to now is 48.5 secs Computing kpt #: 176 total cpu time spent up to now is 48.7 secs Computing kpt #: 177 total cpu time spent up to now is 48.9 secs Computing kpt #: 178 total cpu time spent up to now is 49.2 secs Computing kpt #: 179 total cpu time spent up to now is 49.5 secs Computing kpt #: 180 total cpu time spent up to now is 49.7 secs Computing kpt #: 181 total cpu time spent up to now is 49.9 secs Computing kpt #: 182 total cpu time spent up to now is 50.2 secs Computing kpt #: 183 total cpu time spent up to now is 50.4 secs Computing kpt #: 184 total cpu time spent up to now is 50.6 secs Computing kpt #: 185 total cpu time spent up to now is 50.9 secs Computing kpt #: 186 total cpu time spent up to now is 51.1 secs Computing kpt #: 187 total cpu time spent up to now is 51.4 secs Computing kpt #: 188 total cpu time spent up to now is 51.6 secs Computing kpt #: 189 total cpu time spent up to now is 51.9 secs Computing kpt #: 190 total cpu time spent up to now is 52.1 secs Computing kpt #: 191 total cpu time spent up to now is 52.4 secs Computing kpt #: 192 total cpu time spent up to now is 52.7 secs Computing kpt #: 193 total cpu time spent up to now is 52.9 secs Computing kpt #: 194 total cpu time spent up to now is 53.2 secs Computing kpt #: 195 total cpu time spent up to now is 53.5 secs Computing kpt #: 196 total cpu time spent up to now is 53.7 secs Computing kpt #: 197 total cpu time spent up to now is 54.0 secs Computing kpt #: 198 total cpu time spent up to now is 54.3 secs Computing kpt #: 199 total cpu time spent up to now is 54.5 secs Computing kpt #: 200 total cpu time spent up to now is 54.8 secs Computing kpt #: 201 total cpu time spent up to now is 55.1 secs Computing kpt #: 202 total cpu time spent up to now is 55.3 secs Computing kpt #: 203 total cpu time spent up to now is 55.6 secs Computing kpt #: 204 total cpu time spent up to now is 55.8 secs Computing kpt #: 205 total cpu time spent up to now is 56.1 secs Computing kpt #: 206 total cpu time spent up to now is 56.3 secs Computing kpt #: 207 total cpu time spent up to now is 56.6 secs Computing kpt #: 208 total cpu time spent up to now is 56.8 secs Computing kpt #: 209 total cpu time spent up to now is 57.1 secs Computing kpt #: 210 total cpu time spent up to now is 57.3 secs Computing kpt #: 211 total cpu time spent up to now is 57.5 secs Computing kpt #: 212 total cpu time spent up to now is 57.8 secs Computing kpt #: 213 total cpu time spent up to now is 58.0 secs Computing kpt #: 214 total cpu time spent up to now is 58.3 secs Computing kpt #: 215 total cpu time spent up to now is 58.6 secs Computing kpt #: 216 total cpu time spent up to now is 58.8 secs Computing kpt #: 217 total cpu time spent up to now is 59.1 secs Computing kpt #: 218 total cpu time spent up to now is 59.3 secs Computing kpt #: 219 total cpu time spent up to now is 59.6 secs Computing kpt #: 220 total cpu time spent up to now is 59.9 secs Computing kpt #: 221 total cpu time spent up to now is 60.2 secs Computing kpt #: 222 total cpu time spent up to now is 60.5 secs Computing kpt #: 223 total cpu time spent up to now is 60.7 secs Computing kpt #: 224 total cpu time spent up to now is 61.0 secs Computing kpt #: 225 total cpu time spent up to now is 61.3 secs Computing kpt #: 226 total cpu time spent up to now is 61.6 secs Computing kpt #: 227 total cpu time spent up to now is 61.9 secs Computing kpt #: 228 total cpu time spent up to now is 62.1 secs Computing kpt #: 229 total cpu time spent up to now is 62.3 secs Computing kpt #: 230 total cpu time spent up to now is 62.5 secs Computing kpt #: 231 total cpu time spent up to now is 62.8 secs Computing kpt #: 232 total cpu time spent up to now is 63.0 secs Computing kpt #: 233 total cpu time spent up to now is 63.2 secs Computing kpt #: 234 total cpu time spent up to now is 63.4 secs Computing kpt #: 235 total cpu time spent up to now is 63.6 secs Computing kpt #: 236 total cpu time spent up to now is 63.9 secs Computing kpt #: 237 total cpu time spent up to now is 64.1 secs Computing kpt #: 238 total cpu time spent up to now is 64.3 secs Computing kpt #: 239 total cpu time spent up to now is 64.5 secs Computing kpt #: 240 total cpu time spent up to now is 64.8 secs Computing kpt #: 241 total cpu time spent up to now is 65.0 secs Computing kpt #: 242 total cpu time spent up to now is 65.2 secs Computing kpt #: 243 total cpu time spent up to now is 65.4 secs Computing kpt #: 244 total cpu time spent up to now is 65.7 secs Computing kpt #: 245 total cpu time spent up to now is 65.9 secs Computing kpt #: 246 total cpu time spent up to now is 66.2 secs Computing kpt #: 247 total cpu time spent up to now is 66.4 secs Computing kpt #: 248 total cpu time spent up to now is 66.7 secs Computing kpt #: 249 total cpu time spent up to now is 66.9 secs Computing kpt #: 250 total cpu time spent up to now is 67.1 secs Computing kpt #: 251 total cpu time spent up to now is 67.4 secs Computing kpt #: 252 total cpu time spent up to now is 67.6 secs Computing kpt #: 253 total cpu time spent up to now is 67.8 secs Computing kpt #: 254 total cpu time spent up to now is 68.1 secs Computing kpt #: 255 total cpu time spent up to now is 68.3 secs Computing kpt #: 256 total cpu time spent up to now is 68.5 secs Computing kpt #: 257 total cpu time spent up to now is 68.8 secs Computing kpt #: 258 total cpu time spent up to now is 69.0 secs Computing kpt #: 259 total cpu time spent up to now is 69.2 secs Computing kpt #: 260 total cpu time spent up to now is 69.4 secs Computing kpt #: 261 total cpu time spent up to now is 69.7 secs Computing kpt #: 262 total cpu time spent up to now is 69.9 secs ethr = 3.13E-08, avg # of iterations = 13.9 total cpu time spent up to now is 69.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9023 -21.9023 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7093 -9.7093 0.6135 0.6135 1.1919 1.1919 1.2014 1.2014 1.2014 1.2014 6.3948 6.3948 6.3948 6.3948 7.5863 7.5863 k = 0.0000 0.0147-0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9022 -21.9022 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7091 -9.7091 0.6107 0.6107 1.1929 1.1929 1.2016 1.2016 1.2038 1.2038 6.3839 6.3839 6.3961 6.3961 7.5872 7.5873 k = 0.0000 0.0294-0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9022 -21.9022 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7427 -21.7427 -21.5989 -21.5989 -21.5644 -21.5644 -21.5643 -21.5643 -9.7085 -9.7085 0.6024 0.6024 1.1945 1.1945 1.2021 1.2021 1.2120 1.2120 6.3522 6.3522 6.4000 6.4000 7.5864 7.5864 k = 0.0000 0.0441-0.0000 ( 6627 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9022 -21.9022 -21.9021 -21.9021 -21.8819 -21.8819 -21.7556 -21.7556 -21.7556 -21.7556 -21.7427 -21.7427 -21.5989 -21.5989 -21.5646 -21.5646 -21.5644 -21.5644 -9.7075 -9.7075 0.5892 0.5892 1.1959 1.1959 1.2028 1.2028 1.2266 1.2266 6.3020 6.3020 6.4065 6.4065 7.5841 7.5841 k = 0.0000 0.0588-0.0000 ( 6639 PWs) bands (ev): -49.8005 -49.8005 -49.7913 -49.7913 -49.7912 -49.7912 -21.9022 -21.9022 -21.9021 -21.9021 -21.8820 -21.8820 -21.7556 -21.7556 -21.7555 -21.7555 -21.7427 -21.7427 -21.5988 -21.5988 -21.5649 -21.5649 -21.5645 -21.5645 -9.7060 -9.7060 0.5716 0.5716 1.1972 1.1972 1.2039 1.2039 1.2467 1.2467 6.2366 6.2366 6.4156 6.4156 7.5809 7.5809 k = 0.0000 0.0735-0.0000 ( 6615 PWs) bands (ev): -49.8004 -49.8004 -49.7913 -49.7913 -49.7912 -49.7912 -21.9021 -21.9021 -21.9019 -21.9019 -21.8820 -21.8820 -21.7556 -21.7556 -21.7554 -21.7554 -21.7427 -21.7427 -21.5987 -21.5987 -21.5652 -21.5652 -21.5645 -21.5645 -9.7042 -9.7042 0.5504 0.5504 1.1987 1.1987 1.2053 1.2053 1.2715 1.2715 6.1590 6.1590 6.4272 6.4272 7.5767 7.5767 k = 0.0000 0.0882-0.0000 ( 6627 PWs) bands (ev): -49.8004 -49.8004 -49.7913 -49.7913 -49.7912 -49.7912 -21.9022 -21.9022 -21.9017 -21.9017 -21.8821 -21.8821 -21.7556 -21.7556 -21.7553 -21.7553 -21.7428 -21.7428 -21.5987 -21.5987 -21.5656 -21.5656 -21.5646 -21.5646 -9.7019 -9.7019 0.5262 0.5262 1.2005 1.2005 1.2070 1.2070 1.3003 1.3003 6.0720 6.0720 6.4414 6.4414 7.5716 7.5716 k = 0.0000 0.1029-0.0000 ( 6611 PWs) bands (ev): -49.8003 -49.8003 -49.7914 -49.7914 -49.7912 -49.7912 -21.9021 -21.9021 -21.9015 -21.9015 -21.8822 -21.8822 -21.7555 -21.7555 -21.7552 -21.7552 -21.7428 -21.7428 -21.5986 -21.5986 -21.5660 -21.5660 -21.5647 -21.5647 -9.6993 -9.6993 0.4997 0.4997 1.2025 1.2025 1.2089 1.2089 1.3326 1.3326 5.9777 5.9777 6.4580 6.4580 7.5656 7.5656 k = 0.0000 0.1176-0.0000 ( 6615 PWs) bands (ev): -49.8002 -49.8002 -49.7914 -49.7914 -49.7912 -49.7912 -21.9021 -21.9021 -21.9013 -21.9013 -21.8822 -21.8822 -21.7555 -21.7555 -21.7551 -21.7551 -21.7429 -21.7429 -21.5986 -21.5986 -21.5665 -21.5665 -21.5647 -21.5647 -9.6964 -9.6964 0.4714 0.4714 1.2047 1.2047 1.2111 1.2111 1.3678 1.3678 5.8777 5.8777 6.4771 6.4771 7.5586 7.5586 k = 0.0000 0.1324-0.0000 ( 6607 PWs) bands (ev): -49.8002 -49.8002 -49.7915 -49.7915 -49.7912 -49.7912 -21.9021 -21.9021 -21.9010 -21.9010 -21.8823 -21.8823 -21.7554 -21.7554 -21.7549 -21.7549 -21.7430 -21.7430 -21.5985 -21.5985 -21.5670 -21.5670 -21.5648 -21.5648 -9.6931 -9.6931 0.4417 0.4417 1.2071 1.2071 1.2136 1.2136 1.4058 1.4058 5.7734 5.7734 6.4986 6.4986 7.5508 7.5508 k = 0.0000 0.1471-0.0000 ( 6615 PWs) bands (ev): -49.8001 -49.8001 -49.7916 -49.7916 -49.7912 -49.7912 -21.9021 -21.9021 -21.9008 -21.9008 -21.8824 -21.8824 -21.7554 -21.7554 -21.7548 -21.7548 -21.7431 -21.7431 -21.5984 -21.5984 -21.5677 -21.5677 -21.5650 -21.5650 -9.6896 -9.6896 0.4110 0.4110 1.2098 1.2098 1.2162 1.2162 1.4463 1.4463 5.6659 5.6659 6.5225 6.5225 7.5421 7.5421 k = 0.0000 0.1618-0.0000 ( 6615 PWs) bands (ev): -49.8000 -49.8000 -49.7917 -49.7917 -49.7912 -49.7912 -21.9020 -21.9020 -21.9005 -21.9005 -21.8825 -21.8825 -21.7554 -21.7554 -21.7546 -21.7546 -21.7433 -21.7433 -21.5983 -21.5983 -21.5683 -21.5683 -21.5651 -21.5651 -9.6858 -9.6858 0.3797 0.3797 1.2127 1.2127 1.2191 1.2191 1.4891 1.4891 5.5559 5.5559 6.5486 6.5486 7.5327 7.5327 k = 0.0000 0.1765-0.0000 ( 6623 PWs) bands (ev): -49.7999 -49.7999 -49.7918 -49.7918 -49.7912 -49.7912 -21.9020 -21.9020 -21.9003 -21.9003 -21.8827 -21.8827 -21.7554 -21.7554 -21.7545 -21.7545 -21.7434 -21.7434 -21.5982 -21.5982 -21.5690 -21.5690 -21.5652 -21.5652 -9.6818 -9.6818 0.3480 0.3480 1.2157 1.2157 1.2221 1.2221 1.5340 1.5340 5.4440 5.4440 6.5769 6.5769 7.5224 7.5224 k = 0.0000 0.1912-0.0000 ( 6615 PWs) bands (ev): -49.7998 -49.7998 -49.7919 -49.7919 -49.7912 -49.7912 -21.9019 -21.9019 -21.8999 -21.8999 -21.8828 -21.8828 -21.7554 -21.7554 -21.7542 -21.7542 -21.7435 -21.7435 -21.5980 -21.5980 -21.5698 -21.5698 -21.5653 -21.5653 -9.6775 -9.6775 0.3161 0.3161 1.2189 1.2189 1.2253 1.2253 1.5811 1.5811 5.3310 5.3310 6.6074 6.6074 7.5114 7.5114 k = 0.0000 0.2059-0.0000 ( 6607 PWs) bands (ev): -49.7996 -49.7996 -49.7920 -49.7920 -49.7912 -49.7912 -21.9019 -21.9019 -21.8996 -21.8996 -21.8828 -21.8828 -21.7553 -21.7553 -21.7540 -21.7540 -21.7437 -21.7437 -21.5979 -21.5979 -21.5705 -21.5705 -21.5655 -21.5655 -9.6732 -9.6732 0.2844 0.2844 1.2223 1.2223 1.2286 1.2286 1.6301 1.6301 5.2171 5.2171 6.6398 6.6398 7.4998 7.4998 k = 0.0000 0.2206-0.0000 ( 6603 PWs) bands (ev): -49.7995 -49.7995 -49.7921 -49.7921 -49.7912 -49.7912 -21.9018 -21.9018 -21.8992 -21.8992 -21.8831 -21.8831 -21.7553 -21.7553 -21.7538 -21.7538 -21.7438 -21.7438 -21.5977 -21.5977 -21.5713 -21.5713 -21.5656 -21.5656 -9.6686 -9.6686 0.2529 0.2529 1.2257 1.2257 1.2320 1.2320 1.6812 1.6812 5.1027 5.1027 6.6741 6.6741 7.4877 7.4877 k = 0.0000 0.2353-0.0000 ( 6603 PWs) bands (ev): -49.7994 -49.7994 -49.7922 -49.7922 -49.7912 -49.7912 -21.9018 -21.9018 -21.8989 -21.8989 -21.8832 -21.8832 -21.7552 -21.7552 -21.7536 -21.7536 -21.7439 -21.7439 -21.5975 -21.5975 -21.5722 -21.5722 -21.5657 -21.5657 -9.6640 -9.6640 0.2218 0.2218 1.2292 1.2292 1.2355 1.2355 1.7343 1.7343 4.9883 4.9883 6.7102 6.7102 7.4750 7.4750 k = 0.0000 0.2500-0.0000 ( 6595 PWs) bands (ev): -49.7993 -49.7993 -49.7923 -49.7923 -49.7911 -49.7911 -21.9017 -21.9017 -21.8985 -21.8985 -21.8834 -21.8834 -21.7552 -21.7552 -21.7533 -21.7533 -21.7441 -21.7441 -21.5972 -21.5972 -21.5730 -21.5730 -21.5659 -21.5659 -9.6594 -9.6594 0.1915 0.1915 1.2327 1.2327 1.2390 1.2390 1.7893 1.7893 4.8741 4.8741 6.7478 6.7478 7.4620 7.4620 k = 0.0000 0.2647-0.0000 ( 6603 PWs) bands (ev): -49.7992 -49.7992 -49.7925 -49.7925 -49.7911 -49.7911 -21.9017 -21.9017 -21.8981 -21.8981 -21.8836 -21.8836 -21.7552 -21.7552 -21.7531 -21.7531 -21.7443 -21.7443 -21.5970 -21.5970 -21.5739 -21.5739 -21.5660 -21.5660 -9.6547 -9.6547 0.1619 0.1619 1.2362 1.2362 1.2426 1.2426 1.8462 1.8462 4.7603 4.7603 6.7869 6.7869 7.4487 7.4487 k = 0.0000 0.2794-0.0000 ( 6611 PWs) bands (ev): -49.7990 -49.7990 -49.7926 -49.7926 -49.7911 -49.7911 -21.9017 -21.9017 -21.8977 -21.8977 -21.8839 -21.8839 -21.7552 -21.7552 -21.7528 -21.7528 -21.7445 -21.7445 -21.5968 -21.5968 -21.5749 -21.5749 -21.5662 -21.5662 -9.6501 -9.6501 0.1333 0.1333 1.2398 1.2398 1.2461 1.2461 1.9050 1.9050 4.6471 4.6471 6.8270 6.8270 7.4353 7.4353 k = 0.0000 0.2941-0.0000 ( 6611 PWs) bands (ev): -49.7989 -49.7989 -49.7927 -49.7927 -49.7911 -49.7911 -21.9016 -21.9016 -21.8973 -21.8973 -21.8841 -21.8841 -21.7551 -21.7551 -21.7526 -21.7526 -21.7447 -21.7447 -21.5964 -21.5964 -21.5759 -21.5759 -21.5664 -21.5664 -9.6456 -9.6456 0.1058 0.1058 1.2432 1.2432 1.2496 1.2496 1.9658 1.9658 4.5348 4.5348 6.8682 6.8682 7.4219 7.4219 k = 0.0000 0.3088-0.0000 ( 6591 PWs) bands (ev): -49.7987 -49.7987 -49.7929 -49.7929 -49.7911 -49.7911 -21.9016 -21.9016 -21.8968 -21.8968 -21.8843 -21.8843 -21.7550 -21.7550 -21.7523 -21.7523 -21.7448 -21.7448 -21.5961 -21.5961 -21.5768 -21.5768 -21.5664 -21.5664 -9.6411 -9.6411 0.0795 0.0795 1.2466 1.2466 1.2530 1.2530 2.0285 2.0285 4.4235 4.4235 6.9099 6.9099 7.4086 7.4086 k = 0.0000 0.3235-0.0000 ( 6583 PWs) bands (ev): -49.7986 -49.7986 -49.7930 -49.7930 -49.7911 -49.7911 -21.9015 -21.9015 -21.8963 -21.8963 -21.8845 -21.8845 -21.7550 -21.7550 -21.7520 -21.7520 -21.7450 -21.7450 -21.5957 -21.5957 -21.5777 -21.5777 -21.5665 -21.5665 -9.6368 -9.6368 0.0547 0.0547 1.2499 1.2499 1.2562 1.2562 2.0930 2.0930 4.3135 4.3135 6.9520 6.9520 7.3955 7.3955 k = 0.0000 0.3382-0.0000 ( 6583 PWs) bands (ev): -49.7985 -49.7985 -49.7932 -49.7932 -49.7911 -49.7911 -21.9015 -21.9015 -21.8959 -21.8959 -21.8848 -21.8848 -21.7550 -21.7550 -21.7517 -21.7517 -21.7452 -21.7452 -21.5953 -21.5953 -21.5787 -21.5787 -21.5667 -21.5667 -9.6327 -9.6327 0.0313 0.0313 1.2531 1.2531 1.2594 1.2594 2.1593 2.1593 4.2048 4.2048 6.9939 6.9939 7.3829 7.3829 k = 0.0000 0.3529-0.0000 ( 6591 PWs) bands (ev): -49.7983 -49.7983 -49.7933 -49.7933 -49.7911 -49.7911 -21.9015 -21.9015 -21.8955 -21.8955 -21.8851 -21.8851 -21.7550 -21.7550 -21.7514 -21.7514 -21.7455 -21.7455 -21.5949 -21.5949 -21.5797 -21.5797 -21.5668 -21.5668 -9.6288 -9.6288 0.0096 0.0096 1.2560 1.2560 1.2624 1.2624 2.2273 2.2273 4.0978 4.0978 7.0354 7.0354 7.3708 7.3708 k = 0.0000 0.3676-0.0000 ( 6591 PWs) bands (ev): -49.7982 -49.7982 -49.7934 -49.7934 -49.7911 -49.7911 -21.9014 -21.9014 -21.8951 -21.8951 -21.8853 -21.8853 -21.7550 -21.7550 -21.7511 -21.7511 -21.7458 -21.7458 -21.5944 -21.5944 -21.5807 -21.5807 -21.5669 -21.5669 -9.6252 -9.6252 -0.0104 -0.0104 1.2588 1.2588 1.2651 1.2651 2.2969 2.2969 3.9926 3.9926 7.0758 7.0758 7.3594 7.3594 k = 0.0000 0.3824-0.0000 ( 6596 PWs) bands (ev): -49.7980 -49.7980 -49.7936 -49.7936 -49.7911 -49.7911 -21.9014 -21.9014 -21.8947 -21.8947 -21.8856 -21.8856 -21.7549 -21.7549 -21.7509 -21.7509 -21.7460 -21.7460 -21.5940 -21.5940 -21.5816 -21.5816 -21.5670 -21.5670 -9.6218 -9.6218 -0.0285 -0.0285 1.2614 1.2614 1.2677 1.2677 2.3680 2.3680 3.8894 3.8894 7.1147 7.1147 7.3488 7.3488 k = 0.0000 0.3971-0.0000 ( 6572 PWs) bands (ev): -49.7979 -49.7979 -49.7937 -49.7937 -49.7911 -49.7911 -21.9013 -21.9013 -21.8942 -21.8942 -21.8859 -21.8859 -21.7549 -21.7549 -21.7505 -21.7505 -21.7462 -21.7462 -21.5934 -21.5934 -21.5825 -21.5825 -21.5671 -21.5671 -9.6188 -9.6188 -0.0448 -0.0448 1.2637 1.2637 1.2700 1.2700 2.4403 2.4403 3.7887 3.7887 7.1514 7.1514 7.3391 7.3391 k = 0.0000 0.4118-0.0000 ( 6584 PWs) bands (ev): -49.7978 -49.7978 -49.7938 -49.7938 -49.7911 -49.7911 -21.9013 -21.9013 -21.8938 -21.8938 -21.8862 -21.8862 -21.7549 -21.7549 -21.7503 -21.7503 -21.7465 -21.7465 -21.5928 -21.5928 -21.5835 -21.5835 -21.5672 -21.5672 -9.6161 -9.6161 -0.0590 -0.0590 1.2658 1.2658 1.2721 1.2721 2.5134 2.5134 3.6908 3.6908 7.1853 7.1853 7.3305 7.3305 k = 0.0000 0.4265-0.0000 ( 6568 PWs) bands (ev): -49.7977 -49.7977 -49.7939 -49.7939 -49.7911 -49.7911 -21.9013 -21.9013 -21.8935 -21.8935 -21.8864 -21.8864 -21.7548 -21.7548 -21.7499 -21.7499 -21.7467 -21.7467 -21.5922 -21.5922 -21.5844 -21.5844 -21.5672 -21.5672 -9.6138 -9.6138 -0.0712 -0.0712 1.2676 1.2676 1.2739 1.2739 2.5867 2.5867 3.5964 3.5964 7.2156 7.2156 7.3230 7.3230 k = 0.0000 0.4412-0.0000 ( 6560 PWs) bands (ev): -49.7975 -49.7975 -49.7940 -49.7940 -49.7911 -49.7911 -21.9012 -21.9012 -21.8931 -21.8931 -21.8866 -21.8866 -21.7548 -21.7548 -21.7496 -21.7496 -21.7469 -21.7469 -21.5916 -21.5916 -21.5853 -21.5853 -21.5673 -21.5673 -9.6119 -9.6119 -0.0812 -0.0812 1.2691 1.2691 1.2754 1.2754 2.6590 2.6590 3.5069 3.5069 7.2416 7.2416 7.3167 7.3167 k = 0.0000 0.4559-0.0000 ( 6552 PWs) bands (ev): -49.7975 -49.7975 -49.7941 -49.7941 -49.7911 -49.7911 -21.9012 -21.9012 -21.8928 -21.8928 -21.8868 -21.8868 -21.7548 -21.7548 -21.7494 -21.7494 -21.7471 -21.7471 -21.5909 -21.5909 -21.5861 -21.5861 -21.5673 -21.5673 -9.6104 -9.6104 -0.0891 -0.0891 1.2702 1.2702 1.2765 1.2765 2.7281 2.7281 3.4242 3.4242 7.2628 7.2628 7.3118 7.3118 k = 0.0000 0.4706-0.0000 ( 6548 PWs) bands (ev): -49.7974 -49.7974 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8926 -21.8926 -21.8869 -21.8869 -21.7547 -21.7547 -21.7491 -21.7491 -21.7473 -21.7473 -21.5902 -21.5902 -21.5869 -21.5869 -21.5673 -21.5673 -9.6093 -9.6093 -0.0947 -0.0947 1.2711 1.2711 1.2774 1.2774 2.7898 2.7898 3.3529 3.3529 7.2784 7.2784 7.3082 7.3082 k = 0.0000 0.4853-0.0000 ( 6548 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8925 -21.8925 -21.8870 -21.8870 -21.7547 -21.7547 -21.7490 -21.7490 -21.7475 -21.7475 -21.5895 -21.5895 -21.5877 -21.5877 -21.5673 -21.5673 -9.6087 -9.6087 -0.0981 -0.0981 1.2716 1.2716 1.2779 1.2779 2.8359 2.8359 3.3010 3.3010 7.2879 7.2879 7.3061 7.3061 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9013 -21.9013 -21.8925 -21.8925 -21.8870 -21.8870 -21.7547 -21.7547 -21.7489 -21.7489 -21.7477 -21.7477 -21.5890 -21.5890 -21.5884 -21.5884 -21.5674 -21.5674 -9.6084 -9.6084 -0.0993 -0.0993 1.2717 1.2717 1.2780 1.2780 2.8537 2.8537 3.2812 3.2812 7.2911 7.2911 7.3053 7.3053 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9013 -21.9013 -21.8925 -21.8925 -21.8870 -21.8870 -21.7547 -21.7547 -21.7489 -21.7489 -21.7477 -21.7477 -21.5890 -21.5890 -21.5884 -21.5884 -21.5674 -21.5674 -9.6084 -9.6084 -0.0993 -0.0993 1.2717 1.2717 1.2780 1.2780 2.8537 2.8537 3.2812 3.2812 7.2911 7.2911 7.3053 7.3053 k = 0.0147 0.5000-0.0000 ( 6550 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8925 -21.8925 -21.8870 -21.8870 -21.7548 -21.7548 -21.7491 -21.7491 -21.7473 -21.7473 -21.5901 -21.5901 -21.5872 -21.5872 -21.5673 -21.5673 -9.6082 -9.6082 -0.0984 -0.0984 1.2699 1.2699 1.2769 1.2769 2.8576 2.8576 3.2808 3.2808 7.1710 7.1710 7.3094 7.3094 k = 0.0294 0.5000-0.0000 ( 6550 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8926 -21.8926 -21.8869 -21.8869 -21.7549 -21.7549 -21.7494 -21.7494 -21.7469 -21.7469 -21.5916 -21.5916 -21.5860 -21.5860 -21.5671 -21.5671 -9.6076 -9.6076 -0.0960 -0.0960 1.2622 1.2622 1.2761 1.2761 2.8692 2.8692 3.2794 3.2794 7.0434 7.0434 7.3134 7.3134 k = 0.0441 0.5000-0.0000 ( 6554 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9013 -21.9013 -21.8927 -21.8927 -21.8868 -21.8868 -21.7550 -21.7550 -21.7498 -21.7498 -21.7463 -21.7463 -21.5931 -21.5931 -21.5849 -21.5849 -21.5668 -21.5668 -9.6066 -9.6066 -0.0918 -0.0918 1.2480 1.2480 1.2762 1.2762 2.8883 2.8883 3.2772 3.2772 6.9166 6.9166 7.3201 7.3201 k = 0.0588 0.5000-0.0000 ( 6562 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7912 -49.7912 -21.9013 -21.9013 -21.8929 -21.8929 -21.8867 -21.8867 -21.7553 -21.7553 -21.7502 -21.7502 -21.7457 -21.7457 -21.5947 -21.5947 -21.5840 -21.5840 -21.5664 -21.5664 -9.6053 -9.6053 -0.0861 -0.0861 1.2284 1.2284 1.2768 1.2768 2.9144 2.9144 3.2740 3.2740 6.7912 6.7912 7.3295 7.3295 k = 0.0735 0.5000-0.0000 ( 6568 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7912 -49.7912 -21.9013 -21.9013 -21.8931 -21.8931 -21.8866 -21.8866 -21.7556 -21.7556 -21.7504 -21.7504 -21.7451 -21.7451 -21.5964 -21.5964 -21.5831 -21.5831 -21.5658 -21.5658 -9.6035 -9.6035 -0.0787 -0.0787 1.2041 1.2041 1.2776 1.2776 2.9470 2.9470 3.2698 3.2698 6.6674 6.6674 7.3416 7.3416 k = 0.0882 0.5000-0.0000 ( 6572 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7912 -49.7912 -21.9014 -21.9014 -21.8934 -21.8934 -21.8864 -21.8864 -21.7559 -21.7559 -21.7507 -21.7507 -21.7444 -21.7444 -21.5980 -21.5980 -21.5824 -21.5824 -21.5651 -21.5651 -9.6014 -9.6014 -0.0698 -0.0698 1.1757 1.1757 1.2787 1.2787 2.9856 2.9856 3.2646 3.2646 6.5458 6.5458 7.3564 7.3564 k = 0.1029 0.5000-0.0000 ( 6590 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7913 -49.7913 -21.9015 -21.9015 -21.8936 -21.8936 -21.8862 -21.8862 -21.7564 -21.7564 -21.7509 -21.7509 -21.7438 -21.7438 -21.5998 -21.5998 -21.5818 -21.5818 -21.5644 -21.5644 -9.5989 -9.5989 -0.0593 -0.0593 1.1439 1.1439 1.2799 1.2799 3.0295 3.0295 3.2584 3.2584 6.4265 6.4265 7.3739 7.3739 k = 0.1176 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7913 -49.7913 -21.9016 -21.9016 -21.8939 -21.8939 -21.8860 -21.8860 -21.7568 -21.7568 -21.7510 -21.7510 -21.7431 -21.7431 -21.6015 -21.6015 -21.5813 -21.5813 -21.5635 -21.5635 -9.5961 -9.5961 -0.0474 -0.0474 1.1094 1.1094 1.2814 1.2814 3.0782 3.0782 3.2511 3.2511 6.3100 6.3100 7.3940 7.3940 k = 0.1324 0.5000-0.0000 ( 6604 PWs) bands (ev): -49.7971 -49.7971 -49.7942 -49.7942 -49.7914 -49.7914 -21.9017 -21.9017 -21.8941 -21.8941 -21.8859 -21.8859 -21.7573 -21.7573 -21.7511 -21.7511 -21.7425 -21.7425 -21.6031 -21.6031 -21.5810 -21.5810 -21.5626 -21.5626 -9.5930 -9.5930 -0.0340 -0.0340 1.0726 1.0726 1.2830 1.2830 3.1312 3.1312 3.2427 3.2427 6.1964 6.1964 7.4169 7.4169 k = 0.1471 0.5000-0.0000 ( 6600 PWs) bands (ev): -49.7971 -49.7971 -49.7942 -49.7942 -49.7915 -49.7915 -21.9019 -21.9019 -21.8943 -21.8943 -21.8857 -21.8857 -21.7577 -21.7577 -21.7512 -21.7512 -21.7418 -21.7418 -21.6048 -21.6048 -21.5807 -21.5807 -21.5615 -21.5615 -9.5897 -9.5897 -0.0192 -0.0192 1.0342 1.0342 1.2847 1.2847 3.1880 3.1880 3.2331 3.2331 6.0862 6.0862 7.4424 7.4424 k = 0.1618 0.5000-0.0000 ( 6608 PWs) bands (ev): -49.7970 -49.7970 -49.7942 -49.7942 -49.7915 -49.7915 -21.9020 -21.9020 -21.8945 -21.8945 -21.8855 -21.8855 -21.7582 -21.7582 -21.7512 -21.7512 -21.7411 -21.7411 -21.6065 -21.6065 -21.5805 -21.5805 -21.5605 -21.5605 -9.5860 -9.5860 -0.0031 -0.0031 0.9947 0.9947 1.2866 1.2866 3.2222 3.2222 3.2484 3.2484 5.9794 5.9794 7.4706 7.4706 k = 0.1765 0.5000-0.0000 ( 6604 PWs) bands (ev): -49.7969 -49.7969 -49.7942 -49.7942 -49.7916 -49.7916 -21.9022 -21.9022 -21.8946 -21.8946 -21.8854 -21.8854 -21.7586 -21.7586 -21.7512 -21.7512 -21.7405 -21.7405 -21.6081 -21.6081 -21.5803 -21.5803 -21.5594 -21.5594 -9.5822 -9.5822 0.0142 0.0142 0.9544 0.9544 1.2886 1.2886 3.2101 3.2101 3.3115 3.3115 5.8765 5.8765 7.5015 7.5015 k = 0.1912 0.5000-0.0000 ( 6604 PWs) bands (ev): -49.7968 -49.7968 -49.7942 -49.7942 -49.7917 -49.7917 -21.9024 -21.9024 -21.8947 -21.8947 -21.8852 -21.8852 -21.7591 -21.7591 -21.7512 -21.7512 -21.7398 -21.7398 -21.6097 -21.6097 -21.5802 -21.5802 -21.5583 -21.5583 -9.5782 -9.5782 0.0326 0.0326 0.9139 0.9139 1.2907 1.2907 3.1968 3.1968 3.3774 3.3774 5.7777 5.7777 7.5350 7.5350 k = 0.2059 0.5000-0.0000 ( 6600 PWs) bands (ev): -49.7968 -49.7968 -49.7942 -49.7942 -49.7917 -49.7917 -21.9026 -21.9026 -21.8947 -21.8947 -21.8851 -21.8851 -21.7595 -21.7595 -21.7512 -21.7512 -21.7391 -21.7391 -21.6113 -21.6113 -21.5802 -21.5802 -21.5572 -21.5572 -9.5740 -9.5740 0.0521 0.0521 0.8733 0.8733 1.2929 1.2929 3.1821 3.1821 3.4458 3.4458 5.6830 5.6830 7.5713 7.5713 k = 0.2206 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7967 -49.7967 -49.7942 -49.7942 -49.7918 -49.7918 -21.9029 -21.9029 -21.8948 -21.8948 -21.8849 -21.8849 -21.7599 -21.7599 -21.7512 -21.7512 -21.7385 -21.7385 -21.6128 -21.6128 -21.5801 -21.5801 -21.5562 -21.5562 -9.5697 -9.5697 0.0725 0.0725 0.8332 0.8332 1.2952 1.2952 3.1661 3.1661 3.5163 3.5163 5.5929 5.5929 7.6101 7.6101 k = 0.2353 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7966 -49.7966 -49.7942 -49.7942 -49.7919 -49.7919 -21.9032 -21.9032 -21.8948 -21.8948 -21.8848 -21.8848 -21.7604 -21.7604 -21.7512 -21.7512 -21.7379 -21.7379 -21.6143 -21.6143 -21.5801 -21.5801 -21.5551 -21.5551 -9.5653 -9.5653 0.0937 0.0937 0.7936 0.7936 1.2975 1.2975 3.1488 3.1488 3.5888 3.5888 5.5074 5.5074 7.6505 7.6505 k = 0.2500 0.5000-0.0000 ( 6582 PWs) bands (ev): -49.7964 -49.7964 -49.7942 -49.7942 -49.7920 -49.7920 -21.9034 -21.9034 -21.8947 -21.8947 -21.8847 -21.8847 -21.7607 -21.7607 -21.7511 -21.7511 -21.7373 -21.7373 -21.6157 -21.6157 -21.5801 -21.5801 -21.5541 -21.5541 -9.5609 -9.5609 0.1156 0.1156 0.7550 0.7550 1.2998 1.2998 3.1302 3.1302 3.6630 3.6630 5.4266 5.4266 7.5231 7.5231 k = 0.2647 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7963 -49.7963 -49.7942 -49.7942 -49.7921 -49.7921 -21.9037 -21.9037 -21.8947 -21.8947 -21.8846 -21.8846 -21.7611 -21.7611 -21.7511 -21.7511 -21.7368 -21.7368 -21.6171 -21.6171 -21.5802 -21.5802 -21.5531 -21.5531 -9.5565 -9.5565 0.1379 0.1379 0.7175 0.7175 1.3021 1.3021 3.1105 3.1105 3.7388 3.7388 5.3508 5.3508 7.3966 7.3966 k = 0.2794 0.5000-0.0000 ( 6594 PWs) bands (ev): -49.7962 -49.7962 -49.7942 -49.7942 -49.7922 -49.7922 -21.9040 -21.9040 -21.8947 -21.8947 -21.8846 -21.8846 -21.7615 -21.7615 -21.7510 -21.7510 -21.7363 -21.7363 -21.6184 -21.6184 -21.5803 -21.5803 -21.5522 -21.5522 -9.5521 -9.5521 0.1606 0.1606 0.6814 0.6814 1.3045 1.3045 3.0897 3.0897 3.8159 3.8159 5.2800 5.2800 7.2717 7.2717 k = 0.2941 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7961 -49.7961 -49.7942 -49.7942 -49.7924 -49.7924 -21.9043 -21.9043 -21.8946 -21.8946 -21.8845 -21.8845 -21.7618 -21.7618 -21.7510 -21.7510 -21.7358 -21.7358 -21.6197 -21.6197 -21.5804 -21.5804 -21.5513 -21.5513 -9.5477 -9.5477 0.1835 0.1835 0.6467 0.6467 1.3068 1.3068 3.0681 3.0681 3.8942 3.8942 5.2142 5.2142 7.1486 7.1486 k = 0.3088 0.5000-0.0000 ( 6592 PWs) bands (ev): -49.7960 -49.7960 -49.7942 -49.7942 -49.7925 -49.7925 -21.9046 -21.9046 -21.8945 -21.8945 -21.8845 -21.8845 -21.7621 -21.7621 -21.7509 -21.7509 -21.7353 -21.7353 -21.6209 -21.6209 -21.5804 -21.5804 -21.5505 -21.5505 -9.5435 -9.5435 0.2063 0.2063 0.6138 0.6138 1.3090 1.3090 3.0458 3.0458 3.9735 3.9735 5.1535 5.1535 7.0275 7.0275 k = 0.3235 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7959 -49.7959 -49.7942 -49.7942 -49.7926 -49.7926 -21.9049 -21.9049 -21.8944 -21.8944 -21.8845 -21.8845 -21.7624 -21.7624 -21.7509 -21.7509 -21.7349 -21.7349 -21.6220 -21.6220 -21.5805 -21.5805 -21.5497 -21.5497 -9.5394 -9.5394 0.2288 0.2288 0.5827 0.5827 1.3111 1.3111 3.0230 3.0230 4.0535 4.0535 5.0980 5.0980 6.9087 6.9087 k = 0.3382 0.5000-0.0000 ( 6596 PWs) bands (ev): -49.7958 -49.7958 -49.7942 -49.7942 -49.7927 -49.7927 -21.9052 -21.9052 -21.8943 -21.8943 -21.8845 -21.8845 -21.7627 -21.7627 -21.7509 -21.7509 -21.7345 -21.7345 -21.6231 -21.6231 -21.5806 -21.5806 -21.5490 -21.5490 -9.5355 -9.5355 0.2508 0.2508 0.5536 0.5536 1.3132 1.3132 3.0001 3.0001 4.1339 4.1339 5.0474 5.0474 6.7924 6.7924 k = 0.3529 0.5000-0.0000 ( 6580 PWs) bands (ev): -49.7956 -49.7956 -49.7942 -49.7942 -49.7928 -49.7928 -21.9054 -21.9054 -21.8941 -21.8941 -21.8844 -21.8844 -21.7629 -21.7629 -21.7508 -21.7508 -21.7340 -21.7340 -21.6240 -21.6240 -21.5807 -21.5807 -21.5483 -21.5483 -9.5318 -9.5318 0.2722 0.2722 0.5267 0.5267 1.3152 1.3152 2.9774 2.9774 4.2144 4.2144 5.0018 5.0018 6.6791 6.6791 k = 0.3676 0.5000-0.0000 ( 6592 PWs) bands (ev): -49.7955 -49.7955 -49.7942 -49.7942 -49.7930 -49.7930 -21.9057 -21.9057 -21.8940 -21.8940 -21.8845 -21.8845 -21.7632 -21.7632 -21.7508 -21.7508 -21.7337 -21.7337 -21.6249 -21.6249 -21.5808 -21.5808 -21.5477 -21.5477 -9.5283 -9.5283 0.2925 0.2925 0.5019 0.5019 1.3170 1.3170 2.9552 2.9552 4.2945 4.2945 4.9611 4.9611 6.5692 6.5692 k = 0.3824 0.5000-0.0000 ( 6590 PWs) bands (ev): -49.7954 -49.7954 -49.7942 -49.7942 -49.7931 -49.7931 -21.9059 -21.9059 -21.8939 -21.8939 -21.8845 -21.8845 -21.7634 -21.7634 -21.7507 -21.7507 -21.7334 -21.7334 -21.6257 -21.6257 -21.5808 -21.5808 -21.5471 -21.5471 -9.5252 -9.5252 0.3117 0.3117 0.4795 0.4795 1.3187 1.3187 2.9340 2.9340 4.3737 4.3737 4.9252 4.9252 6.4634 6.4634 k = 0.3971 0.5000-0.0000 ( 6578 PWs) bands (ev): -49.7952 -49.7952 -49.7942 -49.7942 -49.7932 -49.7932 -21.9061 -21.9061 -21.8937 -21.8937 -21.8845 -21.8845 -21.7635 -21.7635 -21.7507 -21.7507 -21.7331 -21.7331 -21.6264 -21.6264 -21.5809 -21.5809 -21.5466 -21.5466 -9.5223 -9.5223 0.3293 0.3293 0.4596 0.4596 1.3202 1.3202 2.9140 2.9140 4.4510 4.4510 4.8939 4.8939 6.3624 6.3624 k = 0.4118 0.5000-0.0000 ( 6578 PWs) bands (ev): -49.7951 -49.7951 -49.7942 -49.7942 -49.7934 -49.7934 -21.9063 -21.9063 -21.8937 -21.8937 -21.8845 -21.8845 -21.7637 -21.7637 -21.7506 -21.7506 -21.7328 -21.7328 -21.6270 -21.6270 -21.5809 -21.5809 -21.5462 -21.5462 -9.5197 -9.5197 0.3452 0.3452 0.4421 0.4421 1.3215 1.3215 2.8957 2.8957 4.5255 4.5255 4.8671 4.8671 6.2674 6.2674 k = 0.4265 0.5000-0.0000 ( 6582 PWs) bands (ev): -49.7949 -49.7949 -49.7942 -49.7942 -49.7935 -49.7935 -21.9064 -21.9064 -21.8936 -21.8936 -21.8845 -21.8845 -21.7638 -21.7638 -21.7506 -21.7506 -21.7326 -21.7326 -21.6276 -21.6276 -21.5810 -21.5810 -21.5458 -21.5458 -9.5176 -9.5176 0.3591 0.3591 0.4273 0.4273 1.3227 1.3227 2.8795 2.8795 4.5957 4.5957 4.8446 4.8446 6.1799 6.1799 k = 0.4412 0.5000-0.0000 ( 6566 PWs) bands (ev): -49.7948 -49.7948 -49.7942 -49.7942 -49.7936 -49.7936 -21.9065 -21.9065 -21.8935 -21.8935 -21.8845 -21.8845 -21.7639 -21.7639 -21.7506 -21.7506 -21.7324 -21.7324 -21.6279 -21.6279 -21.5810 -21.5810 -21.5455 -21.5455 -9.5157 -9.5157 0.3708 0.3708 0.4151 0.4151 1.3237 1.3237 2.8658 2.8658 4.6595 4.6595 4.8265 4.8265 6.1018 6.1018 k = 0.4559 0.5000-0.0000 ( 6566 PWs) bands (ev): -49.7947 -49.7947 -49.7942 -49.7942 -49.7938 -49.7938 -21.9066 -21.9066 -21.8934 -21.8934 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7323 -21.7323 -21.6283 -21.6283 -21.5810 -21.5810 -21.5453 -21.5453 -9.5143 -9.5143 0.3800 0.3800 0.4057 0.4057 1.3244 1.3244 2.8547 2.8547 4.7145 4.7145 4.8125 4.8125 6.0358 6.0358 k = 0.4706 0.5000-0.0000 ( 6572 PWs) bands (ev): -49.7945 -49.7945 -49.7942 -49.7942 -49.7939 -49.7939 -21.9067 -21.9067 -21.8934 -21.8934 -21.8846 -21.8846 -21.7640 -21.7640 -21.7506 -21.7506 -21.7322 -21.7322 -21.6285 -21.6285 -21.5811 -21.5811 -21.5451 -21.5451 -9.5133 -9.5133 0.3862 0.3862 0.3994 0.3994 1.3250 1.3250 2.8466 2.8466 4.7573 4.7573 4.8027 4.8027 5.9849 5.9849 k = 0.4853 0.5000-0.0000 ( 6552 PWs) bands (ev): -49.7944 -49.7944 -49.7942 -49.7942 -49.7941 -49.7941 -21.9067 -21.9067 -21.8933 -21.8933 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7321 -21.7321 -21.6287 -21.6287 -21.5810 -21.5810 -21.5450 -21.5450 -9.5126 -9.5126 0.3890 0.3890 0.3967 0.3967 1.3253 1.3253 2.8417 2.8417 4.7843 4.7843 4.7973 4.7973 5.9526 5.9526 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9067 -21.9067 -21.8932 -21.8932 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7321 -21.7321 -21.6287 -21.6287 -21.5810 -21.5810 -21.5449 -21.5449 -9.5124 -9.5124 0.3892 0.3892 0.3964 0.3964 1.3254 1.3254 2.8400 2.8400 4.7915 4.7915 4.7977 4.7977 5.9415 5.9415 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9067 -21.9067 -21.8932 -21.8932 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7321 -21.7321 -21.6287 -21.6287 -21.5810 -21.5810 -21.5449 -21.5449 -9.5124 -9.5124 0.3892 0.3892 0.3964 0.3964 1.3254 1.3254 2.8400 2.8400 4.7915 4.7915 4.7977 4.7977 5.9415 5.9415 k = 0.4896 0.4896-0.0000 ( 6564 PWs) bands (ev): -49.7944 -49.7944 -49.7942 -49.7942 -49.7941 -49.7941 -21.9067 -21.9067 -21.8933 -21.8933 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7321 -21.7321 -21.6287 -21.6287 -21.5810 -21.5810 -21.5450 -21.5450 -9.5126 -9.5126 0.3891 0.3891 0.3965 0.3965 1.3253 1.3253 2.8417 2.8417 4.7853 4.7853 4.7963 4.7963 5.9526 5.9526 k = 0.4792 0.4792-0.0000 ( 6572 PWs) bands (ev): -49.7945 -49.7945 -49.7942 -49.7942 -49.7939 -49.7939 -21.9067 -21.9067 -21.8934 -21.8934 -21.8846 -21.8846 -21.7640 -21.7640 -21.7506 -21.7506 -21.7322 -21.7322 -21.6286 -21.6286 -21.5810 -21.5810 -21.5451 -21.5451 -9.5133 -9.5133 0.3881 0.3881 0.3976 0.3976 1.3250 1.3250 2.8466 2.8466 4.7622 4.7622 4.7977 4.7977 5.9851 5.9851 k = 0.4688 0.4687-0.0000 ( 6562 PWs) bands (ev): -49.7947 -49.7947 -49.7942 -49.7942 -49.7938 -49.7938 -21.9066 -21.9066 -21.8934 -21.8934 -21.8845 -21.8845 -21.7639 -21.7639 -21.7505 -21.7505 -21.7323 -21.7323 -21.6283 -21.6283 -21.5810 -21.5810 -21.5453 -21.5453 -9.5143 -9.5143 0.3850 0.3850 0.4006 0.4006 1.3244 1.3244 2.8545 2.8545 4.7258 4.7258 4.8011 4.8011 6.0363 6.0363 k = 0.4583 0.4583-0.0000 ( 6572 PWs) bands (ev): -49.7948 -49.7948 -49.7942 -49.7942 -49.7937 -49.7937 -21.9065 -21.9065 -21.8935 -21.8935 -21.8845 -21.8845 -21.7639 -21.7639 -21.7506 -21.7506 -21.7325 -21.7325 -21.6280 -21.6280 -21.5810 -21.5810 -21.5455 -21.5455 -9.5158 -9.5158 0.3802 0.3802 0.4057 0.4057 1.3236 1.3236 2.8649 2.8649 4.6802 4.6802 4.8060 4.8060 6.1028 6.1028 k = 0.4479 0.4479-0.0000 ( 6588 PWs) bands (ev): -49.7950 -49.7950 -49.7941 -49.7941 -49.7935 -49.7935 -21.9064 -21.9064 -21.8936 -21.8936 -21.8845 -21.8845 -21.7638 -21.7638 -21.7507 -21.7507 -21.7327 -21.7327 -21.6276 -21.6276 -21.5810 -21.5810 -21.5459 -21.5459 -9.5176 -9.5176 0.3739 0.3739 0.4124 0.4124 1.3226 1.3226 2.8774 2.8774 4.6290 4.6290 4.8123 4.8123 6.1817 6.1817 k = 0.4375 0.4375-0.0000 ( 6588 PWs) bands (ev): -49.7952 -49.7952 -49.7941 -49.7941 -49.7934 -49.7934 -21.9063 -21.9063 -21.8937 -21.8937 -21.8845 -21.8845 -21.7637 -21.7637 -21.7507 -21.7507 -21.7329 -21.7329 -21.6270 -21.6270 -21.5809 -21.5809 -21.5462 -21.5462 -9.5199 -9.5199 0.3664 0.3664 0.4207 0.4207 1.3214 1.3214 2.8910 2.8910 4.5754 4.5754 4.8201 4.8201 6.2701 6.2701 k = 0.4271 0.4271-0.0000 ( 6590 PWs) bands (ev): -49.7953 -49.7953 -49.7941 -49.7941 -49.7933 -49.7933 -21.9061 -21.9061 -21.8938 -21.8938 -21.8845 -21.8845 -21.7635 -21.7635 -21.7507 -21.7507 -21.7331 -21.7331 -21.6264 -21.6264 -21.5809 -21.5809 -21.5466 -21.5466 -9.5225 -9.5225 0.3580 0.3580 0.4305 0.4305 1.3200 1.3200 2.9049 2.9049 4.5222 4.5222 4.8293 4.8293 6.3660 6.3660 k = 0.4167 0.4167-0.0000 ( 6588 PWs) bands (ev): -49.7955 -49.7955 -49.7940 -49.7940 -49.7932 -49.7932 -21.9059 -21.9059 -21.8939 -21.8939 -21.8845 -21.8845 -21.7634 -21.7634 -21.7507 -21.7507 -21.7334 -21.7334 -21.6257 -21.6257 -21.5808 -21.5808 -21.5471 -21.5471 -9.5255 -9.5255 0.3489 0.3489 0.4417 0.4417 1.3183 1.3183 2.9179 2.9179 4.4720 4.4720 4.8400 4.8400 6.4678 6.4678 k = 0.4062 0.4062-0.0000 ( 6586 PWs) bands (ev): -49.7957 -49.7957 -49.7940 -49.7940 -49.7931 -49.7931 -21.9057 -21.9057 -21.8941 -21.8941 -21.8844 -21.8844 -21.7632 -21.7632 -21.7508 -21.7508 -21.7337 -21.7337 -21.6249 -21.6249 -21.5807 -21.5807 -21.5476 -21.5476 -9.5289 -9.5289 0.3392 0.3392 0.4544 0.4544 1.3165 1.3165 2.9286 2.9286 4.4269 4.4269 4.8522 4.8522 6.5744 6.5744 k = 0.3958 0.3958-0.0000 ( 6586 PWs) bands (ev): -49.7958 -49.7958 -49.7939 -49.7939 -49.7930 -49.7930 -21.9055 -21.9055 -21.8942 -21.8942 -21.8844 -21.8844 -21.7630 -21.7630 -21.7508 -21.7508 -21.7340 -21.7340 -21.6240 -21.6240 -21.5806 -21.5806 -21.5481 -21.5481 -9.5327 -9.5327 0.3291 0.3291 0.4684 0.4684 1.3144 1.3144 2.9356 2.9356 4.3891 4.3891 4.8658 4.8658 6.6848 6.6848 k = 0.3854 0.3854-0.0000 ( 6582 PWs) bands (ev): -49.7960 -49.7960 -49.7938 -49.7938 -49.7928 -49.7928 -21.9052 -21.9052 -21.8944 -21.8944 -21.8843 -21.8843 -21.7627 -21.7627 -21.7508 -21.7508 -21.7344 -21.7344 -21.6231 -21.6231 -21.5805 -21.5805 -21.5487 -21.5487 -9.5367 -9.5367 0.3190 0.3190 0.4838 0.4838 1.3121 1.3121 2.9375 2.9375 4.3602 4.3602 4.8809 4.8809 6.7982 6.7982 k = 0.3750 0.3750-0.0000 ( 6598 PWs) bands (ev): -49.7962 -49.7962 -49.7938 -49.7938 -49.7928 -49.7928 -21.9050 -21.9050 -21.8946 -21.8946 -21.8843 -21.8843 -21.7625 -21.7625 -21.7510 -21.7510 -21.7348 -21.7348 -21.6221 -21.6221 -21.5804 -21.5804 -21.5494 -21.5494 -9.5411 -9.5411 0.3089 0.3089 0.5004 0.5004 1.3097 1.3097 2.9329 2.9329 4.3418 4.3418 4.8975 4.8975 6.9142 6.9142 k = 0.3646 0.3646-0.0000 ( 6584 PWs) bands (ev): -49.7963 -49.7963 -49.7937 -49.7937 -49.7927 -49.7927 -21.9047 -21.9047 -21.8948 -21.8948 -21.8842 -21.8842 -21.7622 -21.7622 -21.7510 -21.7510 -21.7352 -21.7352 -21.6210 -21.6210 -21.5802 -21.5802 -21.5500 -21.5500 -9.5458 -9.5458 0.2991 0.2991 0.5182 0.5182 1.3070 1.3070 2.9210 2.9210 4.3351 4.3351 4.9156 4.9156 7.0323 7.0323 k = 0.3542 0.3542-0.0000 ( 6596 PWs) bands (ev): -49.7965 -49.7965 -49.7936 -49.7936 -49.7926 -49.7926 -21.9045 -21.9045 -21.8950 -21.8950 -21.8842 -21.8842 -21.7620 -21.7620 -21.7511 -21.7511 -21.7356 -21.7356 -21.6199 -21.6199 -21.5801 -21.5801 -21.5508 -21.5508 -9.5508 -9.5508 0.2898 0.2898 0.5372 0.5372 1.3041 1.3041 2.9010 2.9010 4.3406 4.3406 4.9352 4.9352 7.1519 7.1519 k = 0.3438 0.3437-0.0000 ( 6604 PWs) bands (ev): -49.7967 -49.7967 -49.7936 -49.7936 -49.7925 -49.7925 -21.9043 -21.9043 -21.8953 -21.8953 -21.8841 -21.8841 -21.7617 -21.7617 -21.7512 -21.7512 -21.7361 -21.7361 -21.6187 -21.6187 -21.5800 -21.5800 -21.5515 -21.5515 -9.5560 -9.5560 0.2811 0.2811 0.5573 0.5573 1.3011 1.3011 2.8730 2.8730 4.3583 4.3583 4.9564 4.9564 7.2728 7.2728 k = 0.3333 0.3333-0.0000 ( 6612 PWs) bands (ev): -49.7969 -49.7969 -49.7935 -49.7935 -49.7924 -49.7924 -21.9040 -21.9040 -21.8955 -21.8955 -21.8841 -21.8841 -21.7614 -21.7614 -21.7512 -21.7512 -21.7366 -21.7366 -21.6175 -21.6175 -21.5798 -21.5798 -21.5523 -21.5523 -9.5614 -9.5614 0.2731 0.2731 0.5784 0.5784 1.2979 1.2979 2.8374 2.8374 4.3877 4.3877 4.9792 4.9792 7.3945 7.3945 k = 0.3229 0.3229-0.0000 ( 6598 PWs) bands (ev): -49.7970 -49.7970 -49.7934 -49.7934 -49.7923 -49.7923 -21.9037 -21.9037 -21.8957 -21.8957 -21.8840 -21.8840 -21.7610 -21.7610 -21.7513 -21.7513 -21.7370 -21.7370 -21.6162 -21.6162 -21.5796 -21.5796 -21.5530 -21.5530 -9.5671 -9.5671 0.2661 0.2661 0.6004 0.6004 1.2945 1.2945 2.7950 2.7950 4.4280 4.4280 5.0035 5.0035 7.5165 7.5165 k = 0.3125 0.3125-0.0000 ( 6592 PWs) bands (ev): -49.7972 -49.7972 -49.7933 -49.7933 -49.7922 -49.7922 -21.9035 -21.9035 -21.8959 -21.8959 -21.8840 -21.8840 -21.7607 -21.7607 -21.7513 -21.7513 -21.7375 -21.7375 -21.6149 -21.6149 -21.5794 -21.5794 -21.5537 -21.5537 -9.5730 -9.5730 0.2601 0.2601 0.6233 0.6233 1.2910 1.2910 2.7468 2.7468 4.4780 4.4780 5.0295 5.0295 7.6379 7.6379 k = 0.3021 0.3021-0.0000 ( 6588 PWs) bands (ev): -49.7974 -49.7974 -49.7932 -49.7932 -49.7922 -49.7922 -21.9032 -21.9032 -21.8961 -21.8961 -21.8839 -21.8839 -21.7604 -21.7604 -21.7514 -21.7514 -21.7380 -21.7380 -21.6136 -21.6136 -21.5792 -21.5792 -21.5545 -21.5545 -9.5790 -9.5790 0.2553 0.2553 0.6470 0.6470 1.2873 1.2873 2.6936 2.6936 4.5367 4.5367 5.0572 5.0572 7.7107 7.7107 k = 0.2917 0.2917-0.0000 ( 6588 PWs) bands (ev): -49.7975 -49.7975 -49.7931 -49.7931 -49.7921 -49.7921 -21.9030 -21.9030 -21.8964 -21.8964 -21.8838 -21.8838 -21.7600 -21.7600 -21.7515 -21.7515 -21.7385 -21.7385 -21.6123 -21.6123 -21.5789 -21.5789 -21.5552 -21.5552 -9.5851 -9.5851 0.2517 0.2517 0.6713 0.6713 1.2835 1.2835 2.6366 2.6366 4.6027 4.6027 5.0865 5.0865 7.6821 7.6821 k = 0.2812 0.2812-0.0000 ( 6594 PWs) bands (ev): -49.7977 -49.7977 -49.7930 -49.7930 -49.7920 -49.7920 -21.9028 -21.9028 -21.8966 -21.8966 -21.8838 -21.8838 -21.7597 -21.7597 -21.7516 -21.7516 -21.7390 -21.7390 -21.6110 -21.6110 -21.5787 -21.5787 -21.5560 -21.5560 -9.5914 -9.5914 0.2495 0.2495 0.6963 0.6963 1.2796 1.2796 2.5765 2.5765 4.6752 4.6752 5.1176 5.1176 7.6564 7.6564 k = 0.2708 0.2708-0.0000 ( 6596 PWs) bands (ev): -49.7979 -49.7979 -49.7929 -49.7929 -49.7920 -49.7920 -21.9026 -21.9026 -21.8969 -21.8969 -21.8837 -21.8837 -21.7594 -21.7594 -21.7516 -21.7516 -21.7395 -21.7395 -21.6097 -21.6097 -21.5784 -21.5784 -21.5567 -21.5567 -9.5978 -9.5978 0.2486 0.2486 0.7218 0.7218 1.2756 1.2756 2.5142 2.5142 4.7531 4.7531 5.1504 5.1504 7.6335 7.6335 k = 0.2604 0.2604-0.0000 ( 6616 PWs) bands (ev): -49.7981 -49.7981 -49.7928 -49.7928 -49.7919 -49.7919 -21.9025 -21.9025 -21.8972 -21.8972 -21.8837 -21.8837 -21.7591 -21.7591 -21.7518 -21.7518 -21.7400 -21.7400 -21.6084 -21.6084 -21.5782 -21.5782 -21.5575 -21.5575 -9.6042 -9.6042 0.2493 0.2493 0.7476 0.7476 1.2715 1.2715 2.4502 2.4502 4.8355 4.8355 5.1849 5.1849 7.6133 7.6133 k = 0.2500 0.2500-0.0000 ( 6624 PWs) bands (ev): -49.7982 -49.7982 -49.7927 -49.7927 -49.7919 -49.7919 -21.9024 -21.9024 -21.8974 -21.8974 -21.8837 -21.8837 -21.7588 -21.7588 -21.7519 -21.7519 -21.7404 -21.7404 -21.6072 -21.6072 -21.5778 -21.5778 -21.5582 -21.5582 -9.6106 -9.6106 0.2514 0.2514 0.7738 0.7738 1.2674 1.2674 2.3851 2.3851 4.9218 4.9218 5.2213 5.2213 7.5958 7.5958 k = 0.2396 0.2396-0.0000 ( 6620 PWs) bands (ev): -49.7984 -49.7984 -49.7926 -49.7926 -49.7918 -49.7918 -21.9022 -21.9022 -21.8977 -21.8977 -21.8836 -21.8836 -21.7585 -21.7585 -21.7520 -21.7520 -21.7408 -21.7408 -21.6061 -21.6061 -21.5774 -21.5774 -21.5588 -21.5588 -9.6171 -9.6171 0.2551 0.2551 0.8001 0.8001 1.2632 1.2632 2.3193 2.3193 5.0110 5.0110 5.2596 5.2596 7.5808 7.5808 k = 0.2292 0.2292-0.0000 ( 6624 PWs) bands (ev): -49.7986 -49.7986 -49.7925 -49.7925 -49.7917 -49.7917 -21.9021 -21.9021 -21.8980 -21.8980 -21.8835 -21.8835 -21.7582 -21.7582 -21.7521 -21.7521 -21.7412 -21.7412 -21.6050 -21.6050 -21.5770 -21.5770 -21.5594 -21.5594 -9.6235 -9.6235 0.2604 0.2604 0.8266 0.8266 1.2589 1.2589 2.2533 2.2533 5.1027 5.1027 5.2997 5.2997 7.5683 7.5683 k = 0.2188 0.2187-0.0000 ( 6613 PWs) bands (ev): -49.7987 -49.7987 -49.7924 -49.7924 -49.7917 -49.7917 -21.9020 -21.9020 -21.8982 -21.8982 -21.8834 -21.8834 -21.7579 -21.7579 -21.7522 -21.7522 -21.7415 -21.7415 -21.6040 -21.6040 -21.5765 -21.5765 -21.5599 -21.5599 -9.6298 -9.6298 0.2673 0.2673 0.8529 0.8529 1.2547 1.2547 2.1872 2.1872 5.1961 5.1961 5.3417 5.3417 7.5580 7.5580 k = 0.2083 0.2083-0.0000 ( 6623 PWs) bands (ev): -49.7989 -49.7989 -49.7923 -49.7923 -49.7916 -49.7916 -21.9020 -21.9020 -21.8985 -21.8985 -21.8834 -21.8834 -21.7577 -21.7577 -21.7524 -21.7524 -21.7419 -21.7419 -21.6031 -21.6031 -21.5760 -21.5760 -21.5605 -21.5605 -9.6361 -9.6361 0.2758 0.2758 0.8792 0.8792 1.2505 1.2505 2.1215 2.1215 5.2907 5.2907 5.3857 5.3857 7.5500 7.5500 k = 0.1979 0.1979-0.0000 ( 6621 PWs) bands (ev): -49.7990 -49.7990 -49.7922 -49.7922 -49.7916 -49.7916 -21.9019 -21.9019 -21.8987 -21.8987 -21.8833 -21.8833 -21.7574 -21.7574 -21.7526 -21.7526 -21.7421 -21.7421 -21.6022 -21.6022 -21.5754 -21.5754 -21.5610 -21.5610 -9.6423 -9.6423 0.2859 0.2859 0.9051 0.9051 1.2463 1.2463 2.0562 2.0562 5.3857 5.3857 5.4316 5.4316 7.5440 7.5440 k = 0.1875 0.1875-0.0000 ( 6607 PWs) bands (ev): -49.7991 -49.7991 -49.7921 -49.7921 -49.7915 -49.7915 -21.9019 -21.9019 -21.8990 -21.8990 -21.8831 -21.8831 -21.7572 -21.7572 -21.7527 -21.7527 -21.7424 -21.7424 -21.6015 -21.6015 -21.5747 -21.5747 -21.5613 -21.5613 -9.6483 -9.6483 0.2975 0.2975 0.9307 0.9307 1.2421 1.2421 1.9917 1.9917 5.4787 5.4787 5.4813 5.4813 7.5399 7.5399 k = 0.1771 0.1771-0.0000 ( 6609 PWs) bands (ev): -49.7993 -49.7993 -49.7920 -49.7920 -49.7915 -49.7915 -21.9018 -21.9018 -21.8993 -21.8993 -21.8830 -21.8830 -21.7570 -21.7570 -21.7529 -21.7529 -21.7426 -21.7426 -21.6008 -21.6008 -21.5740 -21.5740 -21.5618 -21.5618 -9.6542 -9.6542 0.3108 0.3108 0.9557 0.9557 1.2381 1.2381 1.9280 1.9280 5.5291 5.5291 5.5746 5.5746 7.5375 7.5375 k = 0.1667 0.1667-0.0000 ( 6605 PWs) bands (ev): -49.7994 -49.7994 -49.7919 -49.7919 -49.7915 -49.7915 -21.9018 -21.9018 -21.8995 -21.8995 -21.8829 -21.8829 -21.7568 -21.7568 -21.7531 -21.7531 -21.7427 -21.7427 -21.6003 -21.6003 -21.5733 -21.5733 -21.5621 -21.5621 -9.6599 -9.6599 0.3255 0.3255 0.9801 0.9801 1.2341 1.2341 1.8653 1.8653 5.5809 5.5809 5.6670 5.6670 7.5367 7.5367 k = 0.1562 0.1562-0.0000 ( 6611 PWs) bands (ev): -49.7995 -49.7995 -49.7918 -49.7918 -49.7914 -49.7914 -21.9018 -21.9018 -21.8998 -21.8998 -21.8828 -21.8828 -21.7566 -21.7566 -21.7533 -21.7533 -21.7428 -21.7428 -21.5999 -21.5999 -21.5725 -21.5725 -21.5625 -21.5625 -9.6654 -9.6654 0.3417 0.3417 1.0037 1.0037 1.2302 1.2302 1.8038 1.8038 5.6345 5.6345 5.7570 5.7570 7.5374 7.5374 k = 0.1458 0.1458-0.0000 ( 6611 PWs) bands (ev): -49.7997 -49.7997 -49.7918 -49.7918 -49.7914 -49.7914 -21.9019 -21.9019 -21.9000 -21.9000 -21.8827 -21.8827 -21.7564 -21.7564 -21.7535 -21.7535 -21.7429 -21.7429 -21.5995 -21.5995 -21.5717 -21.5717 -21.5628 -21.5628 -9.6707 -9.6707 0.3593 0.3593 1.0265 1.0265 1.2265 1.2265 1.7436 1.7436 5.6900 5.6900 5.8437 5.8437 7.5392 7.5392 k = 0.1354 0.1354-0.0000 ( 6607 PWs) bands (ev): -49.7998 -49.7998 -49.7917 -49.7917 -49.7913 -49.7913 -21.9019 -21.9019 -21.9003 -21.9003 -21.8826 -21.8826 -21.7563 -21.7563 -21.7537 -21.7537 -21.7429 -21.7429 -21.5993 -21.5993 -21.5709 -21.5709 -21.5630 -21.5630 -9.6757 -9.6757 0.3783 0.3783 1.0483 1.0483 1.2229 1.2229 1.6849 1.6849 5.7472 5.7472 5.9261 5.9261 7.5421 7.5421 k = 0.1250 0.1250-0.0000 ( 6619 PWs) bands (ev): -49.7999 -49.7999 -49.7916 -49.7916 -49.7913 -49.7913 -21.9019 -21.9019 -21.9006 -21.9006 -21.8825 -21.8825 -21.7562 -21.7562 -21.7540 -21.7540 -21.7430 -21.7430 -21.5991 -21.5991 -21.5702 -21.5702 -21.5632 -21.5632 -9.6804 -9.6804 0.3983 0.3983 1.0689 1.0689 1.2196 1.2196 1.6279 1.6279 5.8060 5.8060 6.0034 6.0034 7.5306 7.5306 k = 0.1146 0.1146-0.0000 ( 6613 PWs) bands (ev): -49.8000 -49.8000 -49.7915 -49.7915 -49.7913 -49.7913 -21.9019 -21.9019 -21.9008 -21.9008 -21.8824 -21.8824 -21.7561 -21.7561 -21.7542 -21.7542 -21.7429 -21.7429 -21.5989 -21.5989 -21.5693 -21.5693 -21.5634 -21.5634 -9.6848 -9.6848 0.4195 0.4195 1.0884 1.0884 1.2164 1.2164 1.5727 1.5727 5.8662 5.8662 6.0746 6.0746 7.5114 7.5114 k = 0.1042 0.1042-0.0000 ( 6605 PWs) bands (ev): -49.8001 -49.8001 -49.7915 -49.7915 -49.7913 -49.7913 -21.9019 -21.9019 -21.9010 -21.9010 -21.8823 -21.8823 -21.7560 -21.7560 -21.7544 -21.7544 -21.7429 -21.7429 -21.5988 -21.5988 -21.5686 -21.5686 -21.5636 -21.5636 -9.6889 -9.6889 0.4415 0.4415 1.1065 1.1065 1.2134 1.2134 1.5195 1.5195 5.9276 5.9276 6.1389 6.1389 7.4997 7.4997 k = 0.0938 0.0937-0.0000 ( 6603 PWs) bands (ev): -49.8002 -49.8002 -49.7914 -49.7914 -49.7912 -49.7912 -21.9020 -21.9020 -21.9012 -21.9012 -21.8823 -21.8823 -21.7559 -21.7559 -21.7546 -21.7546 -21.7428 -21.7428 -21.5988 -21.5988 -21.5678 -21.5678 -21.5637 -21.5637 -9.6927 -9.6927 0.4641 0.4641 1.1232 1.1232 1.2107 1.2107 1.4686 1.4686 5.9897 5.9897 6.1956 6.1956 7.4953 7.4953 k = 0.0833 0.0833-0.0000 ( 6605 PWs) bands (ev): -49.8002 -49.8002 -49.7914 -49.7914 -49.7912 -49.7912 -21.9020 -21.9020 -21.9014 -21.9014 -21.8822 -21.8822 -21.7558 -21.7558 -21.7548 -21.7548 -21.7428 -21.7428 -21.5987 -21.5987 -21.5672 -21.5672 -21.5638 -21.5638 -9.6961 -9.6961 0.4871 0.4871 1.1384 1.1384 1.2082 1.2082 1.4203 1.4203 6.0519 6.0519 6.2443 6.2443 7.4978 7.4978 k = 0.0729 0.0729-0.0000 ( 6605 PWs) bands (ev): -49.8003 -49.8003 -49.7913 -49.7913 -49.7912 -49.7912 -21.9021 -21.9021 -21.9016 -21.9016 -21.8821 -21.8821 -21.7558 -21.7558 -21.7549 -21.7549 -21.7427 -21.7427 -21.5987 -21.5987 -21.5665 -21.5665 -21.5639 -21.5639 -9.6991 -9.6991 0.5100 0.5100 1.1520 1.1520 1.2060 1.2060 1.3750 1.3750 6.1137 6.1137 6.2850 6.2850 7.5062 7.5062 k = 0.0625 0.0625-0.0000 ( 6613 PWs) bands (ev): -49.8003 -49.8003 -49.7913 -49.7913 -49.7912 -49.7912 -21.9021 -21.9021 -21.9017 -21.9017 -21.8821 -21.8821 -21.7558 -21.7558 -21.7551 -21.7551 -21.7427 -21.7427 -21.5988 -21.5988 -21.5660 -21.5660 -21.5641 -21.5641 -9.7018 -9.7018 0.5324 0.5324 1.1640 1.1640 1.2040 1.2040 1.3333 1.3333 6.1738 6.1738 6.3180 6.3180 7.5192 7.5192 k = 0.0521 0.0521-0.0000 ( 6605 PWs) bands (ev): -49.8004 -49.8004 -49.7912 -49.7912 -49.7912 -49.7912 -21.9021 -21.9021 -21.9019 -21.9019 -21.8820 -21.8820 -21.7557 -21.7557 -21.7552 -21.7552 -21.7427 -21.7427 -21.5988 -21.5988 -21.5655 -21.5655 -21.5641 -21.5641 -9.7041 -9.7041 0.5537 0.5537 1.1741 1.1741 1.2024 1.2024 1.2956 1.2956 6.2310 6.2310 6.3440 6.3440 7.5349 7.5349 k = 0.0417 0.0417-0.0000 ( 6627 PWs) bands (ev): -49.8004 -49.8004 -49.7912 -49.7912 -49.7912 -49.7912 -21.9022 -21.9022 -21.9021 -21.9021 -21.8820 -21.8820 -21.7557 -21.7557 -21.7554 -21.7554 -21.7427 -21.7427 -21.5988 -21.5988 -21.5651 -21.5651 -21.5642 -21.5642 -9.7060 -9.7060 0.5731 0.5731 1.1823 1.1823 1.2012 1.2012 1.2629 1.2629 6.2835 6.2835 6.3637 6.3637 7.5515 7.5515 k = 0.0312 0.0312-0.0000 ( 6627 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9022 -21.9022 -21.9022 -21.9022 -21.8819 -21.8819 -21.7557 -21.7557 -21.7555 -21.7555 -21.7427 -21.7427 -21.5989 -21.5989 -21.5648 -21.5648 -21.5642 -21.5642 -9.7074 -9.7074 0.5897 0.5897 1.1884 1.1884 1.2005 1.2005 1.2360 1.2360 6.3288 6.3288 6.3780 6.3780 7.5669 7.5669 k = 0.0208 0.0208-0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9022 -21.9022 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7427 -21.7427 -21.5989 -21.5989 -21.5645 -21.5645 -21.5643 -21.5643 -9.7085 -9.7085 0.6025 0.6025 1.1920 1.1920 1.2004 1.2004 1.2161 1.2161 6.3642 6.3642 6.3876 6.3876 7.5791 7.5791 k = 0.0104 0.0104-0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9023 -21.9023 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7091 -9.7091 0.6107 0.6107 1.1926 1.1926 1.2010 1.2010 1.2046 1.2046 6.3870 6.3870 6.3931 6.3931 7.5860 7.5860 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9023 -21.9023 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7093 -9.7093 0.6135 0.6135 1.1919 1.1919 1.2014 1.2014 1.2014 1.2014 6.3948 6.3948 6.3948 6.3948 7.5863 7.5863 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9023 -21.9023 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7093 -9.7093 0.6135 0.6135 1.1919 1.1919 1.2014 1.2014 1.2014 1.2014 6.3948 6.3948 6.3948 6.3948 7.5863 7.5863 k = 0.0086 0.0086 0.0086 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9023 -21.9023 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7426 -21.7426 -21.5989 -21.5989 -21.5643 -21.5643 -21.5643 -21.5643 -9.7091 -9.7091 0.6106 0.6106 1.1926 1.1926 1.2008 1.2008 1.2050 1.2050 6.3899 6.3899 6.3899 6.3899 7.5830 7.5830 k = 0.0172 0.0172 0.0172 ( 6619 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9023 -21.9023 -21.9022 -21.9022 -21.8818 -21.8818 -21.7556 -21.7556 -21.7556 -21.7556 -21.7427 -21.7427 -21.5989 -21.5989 -21.5645 -21.5645 -21.5643 -21.5643 -9.7085 -9.7085 0.6023 0.6023 1.1919 1.1919 1.1990 1.1990 1.2179 1.2179 6.3753 6.3753 6.3754 6.3754 7.5631 7.5631 k = 0.0259 0.0259 0.0259 ( 6628 PWs) bands (ev): -49.8005 -49.8005 -49.7912 -49.7912 -49.7912 -49.7912 -21.9022 -21.9022 -21.9022 -21.9022 -21.8819 -21.8819 -21.7557 -21.7557 -21.7555 -21.7555 -21.7427 -21.7427 -21.5989 -21.5989 -21.5648 -21.5648 -21.5642 -21.5642 -9.7074 -9.7074 0.5892 0.5892 1.1893 1.1893 1.1960 1.1960 1.2401 1.2401 6.3520 6.3520 6.3523 6.3523 7.5300 7.5300 k = 0.0345 0.0345 0.0345 ( 6625 PWs) bands (ev): -49.8004 -49.8004 -49.7912 -49.7912 -49.7912 -49.7912 -21.9022 -21.9022 -21.9021 -21.9021 -21.8819 -21.8819 -21.7557 -21.7557 -21.7554 -21.7554 -21.7427 -21.7427 -21.5988 -21.5988 -21.5652 -21.5652 -21.5641 -21.5641 -9.7059 -9.7059 0.5726 0.5726 1.1853 1.1853 1.1918 1.1918 1.2700 1.2700 6.3215 6.3215 6.3220 6.3220 7.4853 7.4853 k = 0.0431 0.0431 0.0431 ( 6607 PWs) bands (ev): -49.8004 -49.8004 -49.7912 -49.7912 -49.7912 -49.7912 -21.9021 -21.9021 -21.9019 -21.9019 -21.8820 -21.8820 -21.7558 -21.7558 -21.7552 -21.7552 -21.7427 -21.7427 -21.5988 -21.5988 -21.5656 -21.5656 -21.5640 -21.5640 -9.7039 -9.7039 0.5535 0.5535 1.1801 1.1801 1.1865 1.1865 1.3062 1.3062 6.2851 6.2851 6.2858 6.2858 7.4304 7.4304 k = 0.0517 0.0517 0.0517 ( 6616 PWs) bands (ev): -49.8003 -49.8003 -49.7912 -49.7912 -49.7912 -49.7912 -21.9021 -21.9021 -21.9018 -21.9018 -21.8821 -21.8821 -21.7558 -21.7558 -21.7550 -21.7550 -21.7427 -21.7427 -21.5988 -21.5988 -21.5661 -21.5661 -21.5640 -21.5640 -9.7016 -9.7016 0.5327 0.5327 1.1737 1.1737 1.1801 1.1801 1.3477 1.3477 6.2443 6.2443 6.2452 6.2452 7.3668 7.3668 k = 0.0603 0.0603 0.0603 ( 6616 PWs) bands (ev): -49.8003 -49.8003 -49.7913 -49.7913 -49.7913 -49.7913 -21.9021 -21.9021 -21.9016 -21.9016 -21.8821 -21.8821 -21.7559 -21.7559 -21.7549 -21.7549 -21.7428 -21.7428 -21.5988 -21.5988 -21.5667 -21.5667 -21.5638 -21.5638 -9.6988 -9.6988 0.5113 0.5113 1.1662 1.1662 1.1726 1.1726 1.3936 1.3936 6.2001 6.2001 6.2012 6.2012 7.2962 7.2962 k = 0.0690 0.0690 0.0690 ( 6613 PWs) bands (ev): -49.8002 -49.8002 -49.7913 -49.7913 -49.7913 -49.7913 -21.9020 -21.9020 -21.9014 -21.9014 -21.8822 -21.8822 -21.7560 -21.7560 -21.7546 -21.7546 -21.7428 -21.7428 -21.5988 -21.5988 -21.5673 -21.5673 -21.5637 -21.5637 -9.6956 -9.6956 0.4898 0.4898 1.1577 1.1577 1.1641 1.1641 1.4433 1.4433 6.1535 6.1535 6.1548 6.1548 7.2200 7.2200 k = 0.0776 0.0776 0.0776 ( 6613 PWs) bands (ev): -49.8001 -49.8001 -49.7913 -49.7913 -49.7913 -49.7913 -21.9020 -21.9020 -21.9012 -21.9012 -21.8823 -21.8823 -21.7561 -21.7561 -21.7544 -21.7544 -21.7428 -21.7428 -21.5989 -21.5989 -21.5680 -21.5680 -21.5635 -21.5635 -9.6921 -9.6921 0.4686 0.4686 1.1483 1.1483 1.1546 1.1546 1.4961 1.4961 6.1052 6.1052 6.1067 6.1067 7.1395 7.1395 k = 0.0862 0.0862 0.0862 ( 6610 PWs) bands (ev): -49.8001 -49.8001 -49.7914 -49.7914 -49.7914 -49.7914 -21.9019 -21.9019 -21.9010 -21.9010 -21.8823 -21.8823 -21.7563 -21.7563 -21.7541 -21.7541 -21.7429 -21.7429 -21.5990 -21.5990 -21.5687 -21.5687 -21.5634 -21.5634 -9.6881 -9.6881 0.4482 0.4482 1.1379 1.1379 1.1442 1.1442 1.5515 1.5515 6.0559 6.0559 6.0575 6.0575 7.0560 7.0560 k = 0.0948 0.0948 0.0948 ( 6613 PWs) bands (ev): -49.8000 -49.8000 -49.7914 -49.7914 -49.7914 -49.7914 -21.9019 -21.9019 -21.9008 -21.9008 -21.8824 -21.8824 -21.7565 -21.7565 -21.7538 -21.7538 -21.7429 -21.7429 -21.5992 -21.5992 -21.5694 -21.5694 -21.5632 -21.5632 -9.6838 -9.6838 0.4289 0.4289 1.1267 1.1267 1.1329 1.1329 1.6093 1.6093 6.0059 6.0059 6.0077 6.0077 6.9705 6.9705 k = 0.1034 0.1034 0.1034 ( 6619 PWs) bands (ev): -49.7999 -49.7999 -49.7915 -49.7915 -49.7915 -49.7915 -21.9019 -21.9019 -21.9006 -21.9006 -21.8825 -21.8825 -21.7567 -21.7567 -21.7535 -21.7535 -21.7429 -21.7429 -21.5996 -21.5996 -21.5701 -21.5701 -21.5630 -21.5630 -9.6792 -9.6792 0.4108 0.4108 1.1146 1.1146 1.1209 1.1209 1.6690 1.6690 5.9556 5.9556 5.9575 5.9575 6.8839 6.8839 k = 0.1121 0.1121 0.1121 ( 6610 PWs) bands (ev): -49.7998 -49.7998 -49.7915 -49.7915 -49.7915 -49.7915 -21.9018 -21.9018 -21.9004 -21.9004 -21.8826 -21.8826 -21.7570 -21.7570 -21.7531 -21.7531 -21.7428 -21.7428 -21.5999 -21.5999 -21.5707 -21.5707 -21.5627 -21.5627 -9.6742 -9.6742 0.3942 0.3942 1.1019 1.1019 1.1082 1.1082 1.7304 1.7304 5.9052 5.9052 5.9071 5.9071 6.7971 6.7971 k = 0.1207 0.1207 0.1207 ( 6604 PWs) bands (ev): -49.7997 -49.7997 -49.7916 -49.7916 -49.7916 -49.7916 -21.9018 -21.9018 -21.9001 -21.9001 -21.8827 -21.8827 -21.7573 -21.7573 -21.7527 -21.7527 -21.7427 -21.7427 -21.6005 -21.6005 -21.5713 -21.5713 -21.5625 -21.5625 -9.6688 -9.6688 0.3791 0.3791 1.0886 1.0886 1.0948 1.0948 1.7932 1.7932 5.8547 5.8547 5.8568 5.8568 6.7109 6.7109 k = 0.1293 0.1293 0.1293 ( 6604 PWs) bands (ev): -49.7995 -49.7995 -49.7916 -49.7916 -49.7916 -49.7916 -21.9018 -21.9018 -21.8999 -21.8999 -21.8827 -21.8827 -21.7577 -21.7577 -21.7523 -21.7523 -21.7426 -21.7426 -21.6012 -21.6012 -21.5717 -21.5717 -21.5622 -21.5622 -9.6632 -9.6632 0.3656 0.3656 1.0746 1.0746 1.0808 1.0808 1.8572 1.8572 5.8044 5.8044 5.8065 5.8065 6.6258 6.6258 k = 0.1379 0.1379 0.1379 ( 6616 PWs) bands (ev): -49.7994 -49.7994 -49.7917 -49.7917 -49.7917 -49.7917 -21.9018 -21.9018 -21.8998 -21.8998 -21.8828 -21.8828 -21.7581 -21.7581 -21.7519 -21.7519 -21.7425 -21.7425 -21.6020 -21.6020 -21.5721 -21.5721 -21.5619 -21.5619 -9.6573 -9.6573 0.3539 0.3539 1.0602 1.0602 1.0664 1.0664 1.9221 1.9221 5.7543 5.7543 5.7564 5.7564 6.5425 6.5425 k = 0.1466 0.1466 0.1466 ( 6610 PWs) bands (ev): -49.7993 -49.7993 -49.7918 -49.7918 -49.7918 -49.7918 -21.9018 -21.9018 -21.8996 -21.8996 -21.8828 -21.8828 -21.7586 -21.7586 -21.7514 -21.7514 -21.7423 -21.7423 -21.6030 -21.6030 -21.5723 -21.5723 -21.5616 -21.5616 -9.6511 -9.6511 0.3439 0.3439 1.0453 1.0453 1.0515 1.0515 1.9877 1.9877 5.7043 5.7043 5.7065 5.7065 6.4615 6.4615 k = 0.1552 0.1552 0.1552 ( 6610 PWs) bands (ev): -49.7991 -49.7991 -49.7918 -49.7918 -49.7918 -49.7918 -21.9019 -21.9019 -21.8994 -21.8994 -21.8829 -21.8829 -21.7591 -21.7591 -21.7509 -21.7509 -21.7421 -21.7421 -21.6042 -21.6042 -21.5724 -21.5724 -21.5613 -21.5613 -9.6446 -9.6446 0.3357 0.3357 1.0301 1.0301 1.0363 1.0363 2.0537 2.0537 5.6546 5.6546 5.6568 5.6568 6.3833 6.3833 k = 0.1638 0.1638 0.1638 ( 6586 PWs) bands (ev): -49.7990 -49.7990 -49.7919 -49.7919 -49.7919 -49.7919 -21.9019 -21.9019 -21.8993 -21.8993 -21.8828 -21.8828 -21.7595 -21.7595 -21.7503 -21.7503 -21.7418 -21.7418 -21.6055 -21.6055 -21.5723 -21.5723 -21.5608 -21.5608 -9.6379 -9.6379 0.3293 0.3293 1.0147 1.0147 1.0209 1.0209 2.1200 2.1200 5.6052 5.6052 5.6073 5.6073 6.3083 6.3083 k = 0.1724 0.1724 0.1724 ( 6604 PWs) bands (ev): -49.7988 -49.7988 -49.7920 -49.7920 -49.7920 -49.7920 -21.9019 -21.9019 -21.8992 -21.8992 -21.8829 -21.8829 -21.7602 -21.7602 -21.7498 -21.7498 -21.7416 -21.7416 -21.6071 -21.6071 -21.5722 -21.5722 -21.5605 -21.5605 -9.6310 -9.6310 0.3247 0.3247 0.9990 0.9990 1.0052 1.0052 2.1862 2.1862 5.5559 5.5559 5.5580 5.5580 6.2371 6.2371 k = 0.1810 0.1810 0.1810 ( 6616 PWs) bands (ev): -49.7987 -49.7987 -49.7921 -49.7921 -49.7921 -49.7921 -21.9021 -21.9021 -21.8992 -21.8992 -21.8829 -21.8829 -21.7608 -21.7608 -21.7492 -21.7492 -21.7414 -21.7414 -21.6087 -21.6087 -21.5720 -21.5720 -21.5602 -21.5602 -9.6239 -9.6239 0.3219 0.3219 0.9833 0.9833 0.9894 0.9894 2.2522 2.2522 5.5068 5.5068 5.5089 5.5089 6.1699 6.1699 k = 0.1897 0.1897 0.1897 ( 6601 PWs) bands (ev): -49.7985 -49.7985 -49.7921 -49.7921 -49.7921 -49.7921 -21.9021 -21.9021 -21.8991 -21.8991 -21.8828 -21.8828 -21.7615 -21.7615 -21.7486 -21.7486 -21.7410 -21.7410 -21.6105 -21.6105 -21.5715 -21.5715 -21.5597 -21.5597 -9.6166 -9.6166 0.3208 0.3208 0.9674 0.9674 0.9736 0.9736 2.3177 2.3177 5.4579 5.4579 5.4599 5.4599 6.1072 6.1072 k = 0.1983 0.1983 0.1983 ( 6601 PWs) bands (ev): -49.7984 -49.7984 -49.7922 -49.7922 -49.7922 -49.7922 -21.9022 -21.9022 -21.8991 -21.8991 -21.8827 -21.8827 -21.7621 -21.7621 -21.7479 -21.7479 -21.7407 -21.7407 -21.6124 -21.6124 -21.5710 -21.5710 -21.5593 -21.5593 -9.6092 -9.6092 0.3214 0.3214 0.9516 0.9516 0.9578 0.9578 2.3825 2.3825 5.4092 5.4092 5.4111 5.4111 6.0493 6.0493 k = 0.2069 0.2069 0.2069 ( 6595 PWs) bands (ev): -49.7982 -49.7982 -49.7923 -49.7923 -49.7923 -49.7923 -21.9023 -21.9023 -21.8992 -21.8992 -21.8826 -21.8826 -21.7628 -21.7628 -21.7473 -21.7473 -21.7403 -21.7403 -21.6144 -21.6144 -21.5704 -21.5704 -21.5588 -21.5588 -9.6017 -9.6017 0.3237 0.3237 0.9359 0.9359 0.9421 0.9421 2.4463 2.4463 5.3606 5.3606 5.3624 5.3624 5.9966 5.9966 k = 0.2155 0.2155 0.2155 ( 6595 PWs) bands (ev): -49.7980 -49.7980 -49.7924 -49.7924 -49.7924 -49.7924 -21.9024 -21.9024 -21.8993 -21.8993 -21.8825 -21.8825 -21.7636 -21.7636 -21.7466 -21.7466 -21.7399 -21.7399 -21.6165 -21.6165 -21.5697 -21.5697 -21.5584 -21.5584 -9.5940 -9.5940 0.3275 0.3275 0.9203 0.9203 0.9266 0.9266 2.5088 2.5088 5.3121 5.3121 5.3138 5.3138 5.9493 5.9493 k = 0.2241 0.2241 0.2241 ( 6595 PWs) bands (ev): -49.7979 -49.7979 -49.7924 -49.7924 -49.7924 -49.7924 -21.9026 -21.9026 -21.8994 -21.8994 -21.8823 -21.8823 -21.7644 -21.7644 -21.7459 -21.7459 -21.7396 -21.7396 -21.6186 -21.6186 -21.5689 -21.5689 -21.5579 -21.5579 -9.5863 -9.5863 0.3330 0.3330 0.9049 0.9049 0.9112 0.9112 2.5700 2.5700 5.2638 5.2638 5.2654 5.2654 5.9077 5.9077 k = 0.2328 0.2328 0.2328 ( 6589 PWs) bands (ev): -49.7977 -49.7977 -49.7925 -49.7925 -49.7925 -49.7925 -21.9028 -21.9028 -21.8996 -21.8996 -21.8821 -21.8821 -21.7651 -21.7651 -21.7452 -21.7452 -21.7392 -21.7392 -21.6208 -21.6208 -21.5681 -21.5681 -21.5573 -21.5573 -9.5785 -9.5785 0.3398 0.3398 0.8898 0.8898 0.8961 0.8961 2.6294 2.6294 5.2157 5.2157 5.2171 5.2171 5.8721 5.8721 k = 0.2414 0.2414 0.2414 ( 6595 PWs) bands (ev): -49.7975 -49.7975 -49.7926 -49.7926 -49.7926 -49.7926 -21.9030 -21.9030 -21.8999 -21.8999 -21.8819 -21.8819 -21.7660 -21.7660 -21.7445 -21.7445 -21.7388 -21.7388 -21.6231 -21.6231 -21.5672 -21.5672 -21.5568 -21.5568 -9.5707 -9.5707 0.3481 0.3481 0.8750 0.8750 0.8813 0.8813 2.6871 2.6871 5.1678 5.1678 5.1690 5.1690 5.8426 5.8426 k = 0.2500 0.2500 0.2500 ( 6595 PWs) bands (ev): -49.7973 -49.7973 -49.7927 -49.7927 -49.7927 -49.7927 -21.9032 -21.9032 -21.9001 -21.9001 -21.8817 -21.8817 -21.7668 -21.7668 -21.7438 -21.7438 -21.7383 -21.7383 -21.6254 -21.6254 -21.5663 -21.5663 -21.5563 -21.5563 -9.5629 -9.5629 0.3576 0.3576 0.8605 0.8605 0.8668 0.8668 2.7428 2.7428 5.1201 5.1201 5.1211 5.1211 5.8192 5.8192 k = 0.2586 0.2586 0.2586 ( 6589 PWs) bands (ev): -49.7972 -49.7972 -49.7928 -49.7928 -49.7928 -49.7928 -21.9034 -21.9034 -21.9004 -21.9004 -21.8814 -21.8814 -21.7676 -21.7676 -21.7431 -21.7431 -21.7379 -21.7379 -21.6276 -21.6276 -21.5653 -21.5653 -21.5558 -21.5558 -9.5551 -9.5551 0.3683 0.3683 0.8464 0.8464 0.8527 0.8527 2.7965 2.7965 5.0726 5.0726 5.0734 5.0734 5.8021 5.8021 k = 0.2672 0.2672 0.2672 ( 6589 PWs) bands (ev): -49.7970 -49.7970 -49.7928 -49.7928 -49.7928 -49.7928 -21.9037 -21.9037 -21.9008 -21.9008 -21.8812 -21.8812 -21.7684 -21.7684 -21.7424 -21.7424 -21.7375 -21.7375 -21.6299 -21.6299 -21.5643 -21.5643 -21.5552 -21.5552 -9.5473 -9.5473 0.3801 0.3801 0.8327 0.8327 0.8391 0.8391 2.8481 2.8481 5.0254 5.0254 5.0261 5.0261 5.7909 5.7909 k = 0.2759 0.2759 0.2759 ( 6595 PWs) bands (ev): -49.7968 -49.7968 -49.7929 -49.7929 -49.7929 -49.7929 -21.9039 -21.9039 -21.9011 -21.9011 -21.8809 -21.8809 -21.7692 -21.7692 -21.7417 -21.7417 -21.7371 -21.7371 -21.6321 -21.6321 -21.5633 -21.5633 -21.5547 -21.5547 -9.5396 -9.5396 0.3928 0.3928 0.8195 0.8195 0.8259 0.8259 2.8976 2.8976 4.9787 4.9787 4.9791 4.9791 5.7856 5.7856 k = 0.2845 0.2845 0.2845 ( 6578 PWs) bands (ev): -49.7967 -49.7967 -49.7930 -49.7930 -49.7930 -49.7930 -21.9041 -21.9041 -21.9015 -21.9015 -21.8806 -21.8806 -21.7700 -21.7700 -21.7409 -21.7409 -21.7366 -21.7366 -21.6344 -21.6344 -21.5622 -21.5622 -21.5541 -21.5541 -9.5319 -9.5319 0.4063 0.4063 0.8068 0.8068 0.8133 0.8133 2.9452 2.9452 4.9324 4.9324 4.9326 4.9326 5.7857 5.7857 k = 0.2931 0.2931 0.2931 ( 6578 PWs) bands (ev): -49.7965 -49.7965 -49.7931 -49.7931 -49.7931 -49.7931 -21.9044 -21.9044 -21.9019 -21.9019 -21.8804 -21.8804 -21.7709 -21.7709 -21.7402 -21.7402 -21.7362 -21.7362 -21.6366 -21.6366 -21.5611 -21.5611 -21.5536 -21.5536 -9.5244 -9.5244 0.4205 0.4205 0.7946 0.7946 0.8011 0.8011 2.9910 2.9910 4.8866 4.8866 4.8866 4.8866 5.7905 5.7905 k = 0.3017 0.3017 0.3017 ( 6572 PWs) bands (ev): -49.7963 -49.7963 -49.7932 -49.7932 -49.7932 -49.7932 -21.9047 -21.9047 -21.9023 -21.9023 -21.8801 -21.8801 -21.7717 -21.7717 -21.7394 -21.7394 -21.7357 -21.7357 -21.6387 -21.6387 -21.5601 -21.5601 -21.5530 -21.5530 -9.5170 -9.5170 0.4353 0.4353 0.7830 0.7830 0.7895 0.7895 3.0353 3.0353 4.8412 4.8412 4.8415 4.8415 5.7994 5.7994 k = 0.3103 0.3103 0.3103 ( 6584 PWs) bands (ev): -49.7962 -49.7962 -49.7932 -49.7932 -49.7932 -49.7932 -21.9050 -21.9050 -21.9027 -21.9027 -21.8799 -21.8799 -21.7725 -21.7725 -21.7388 -21.7388 -21.7353 -21.7353 -21.6409 -21.6409 -21.5590 -21.5590 -21.5525 -21.5525 -9.5097 -9.5097 0.4505 0.4505 0.7718 0.7718 0.7784 0.7784 3.0782 3.0782 4.7966 4.7966 4.7971 4.7971 5.8112 5.8112 k = 0.3190 0.3190 0.3190 ( 6575 PWs) bands (ev): -49.7960 -49.7960 -49.7933 -49.7933 -49.7933 -49.7933 -21.9053 -21.9053 -21.9031 -21.9031 -21.8796 -21.8796 -21.7733 -21.7733 -21.7381 -21.7381 -21.7349 -21.7349 -21.6429 -21.6429 -21.5580 -21.5580 -21.5519 -21.5519 -9.5026 -9.5026 0.4660 0.4660 0.7613 0.7613 0.7679 0.7679 3.1203 3.1203 4.7528 4.7528 4.7535 4.7535 5.8245 5.8245 k = 0.3276 0.3276 0.3276 ( 6563 PWs) bands (ev): -49.7959 -49.7959 -49.7934 -49.7934 -49.7934 -49.7934 -21.9056 -21.9056 -21.9036 -21.9036 -21.8793 -21.8793 -21.7740 -21.7740 -21.7374 -21.7374 -21.7344 -21.7344 -21.6449 -21.6449 -21.5569 -21.5569 -21.5513 -21.5513 -9.4956 -9.4956 0.4815 0.4815 0.7513 0.7513 0.7580 0.7580 3.1618 3.1618 4.7100 4.7100 4.7109 4.7109 5.8377 5.8377 k = 0.3362 0.3362 0.3362 ( 6575 PWs) bands (ev): -49.7957 -49.7957 -49.7935 -49.7935 -49.7935 -49.7935 -21.9059 -21.9059 -21.9041 -21.9041 -21.8791 -21.8791 -21.7748 -21.7748 -21.7368 -21.7368 -21.7341 -21.7341 -21.6469 -21.6469 -21.5559 -21.5559 -21.5508 -21.5508 -9.4889 -9.4889 0.4971 0.4971 0.7419 0.7419 0.7487 0.7487 3.2031 3.2031 4.6683 4.6683 4.6694 4.6694 5.8485 5.8485 k = 0.3448 0.3448 0.3448 ( 6587 PWs) bands (ev): -49.7956 -49.7956 -49.7935 -49.7935 -49.7935 -49.7935 -21.9063 -21.9063 -21.9045 -21.9045 -21.8790 -21.8790 -21.7756 -21.7756 -21.7361 -21.7361 -21.7337 -21.7337 -21.6487 -21.6487 -21.5549 -21.5549 -21.5503 -21.5503 -9.4824 -9.4824 0.5125 0.5125 0.7331 0.7331 0.7399 0.7399 3.2448 3.2448 4.6277 4.6277 4.6291 4.6291 5.8546 5.8546 k = 0.3534 0.3534 0.3534 ( 6599 PWs) bands (ev): -49.7954 -49.7954 -49.7936 -49.7936 -49.7936 -49.7936 -21.9066 -21.9066 -21.9050 -21.9050 -21.8788 -21.8788 -21.7763 -21.7763 -21.7355 -21.7355 -21.7334 -21.7334 -21.6505 -21.6505 -21.5540 -21.5540 -21.5498 -21.5498 -9.4762 -9.4762 0.5276 0.5276 0.7249 0.7249 0.7317 0.7317 3.2873 3.2873 4.5885 4.5885 4.5901 4.5901 5.8532 5.8532 k = 0.3621 0.3621 0.3621 ( 6599 PWs) bands (ev): -49.7953 -49.7953 -49.7937 -49.7937 -49.7937 -49.7937 -21.9069 -21.9069 -21.9055 -21.9055 -21.8786 -21.8786 -21.7770 -21.7770 -21.7349 -21.7349 -21.7331 -21.7331 -21.6523 -21.6523 -21.5530 -21.5530 -21.5493 -21.5493 -9.4702 -9.4702 0.5423 0.5423 0.7172 0.7172 0.7241 0.7241 3.3308 3.3308 4.5507 4.5507 4.5525 4.5525 5.8413 5.8413 k = 0.3707 0.3707 0.3707 ( 6584 PWs) bands (ev): -49.7952 -49.7952 -49.7937 -49.7937 -49.7937 -49.7937 -21.9071 -21.9071 -21.9059 -21.9059 -21.8784 -21.8784 -21.7777 -21.7777 -21.7343 -21.7343 -21.7327 -21.7327 -21.6538 -21.6538 -21.5521 -21.5521 -21.5488 -21.5488 -9.4644 -9.4644 0.5565 0.5565 0.7101 0.7101 0.7170 0.7170 3.3760 3.3760 4.5145 4.5145 4.5165 4.5165 5.8168 5.8168 k = 0.3793 0.3793 0.3793 ( 6593 PWs) bands (ev): -49.7951 -49.7951 -49.7938 -49.7938 -49.7938 -49.7938 -21.9074 -21.9074 -21.9063 -21.9063 -21.8782 -21.8782 -21.7783 -21.7783 -21.7338 -21.7338 -21.7324 -21.7324 -21.6554 -21.6554 -21.5513 -21.5513 -21.5484 -21.5484 -9.4590 -9.4590 0.5701 0.5701 0.7036 0.7036 0.7105 0.7105 3.4230 3.4230 4.4800 4.4800 4.4822 4.4822 5.7779 5.7779 k = 0.3879 0.3879 0.3879 ( 6593 PWs) bands (ev): -49.7950 -49.7950 -49.7938 -49.7938 -49.7938 -49.7938 -21.9077 -21.9077 -21.9068 -21.9068 -21.8781 -21.8781 -21.7789 -21.7789 -21.7333 -21.7333 -21.7320 -21.7320 -21.6568 -21.6568 -21.5504 -21.5504 -21.5479 -21.5479 -9.4539 -9.4539 0.5829 0.5829 0.6976 0.6976 0.7046 0.7046 3.4723 3.4723 4.4472 4.4472 4.4497 4.4497 5.7246 5.7246 k = 0.3966 0.3966 0.3966 ( 6611 PWs) bands (ev): -49.7949 -49.7949 -49.7939 -49.7939 -49.7939 -49.7939 -21.9081 -21.9081 -21.9072 -21.9072 -21.8780 -21.8780 -21.7795 -21.7795 -21.7329 -21.7329 -21.7318 -21.7318 -21.6582 -21.6582 -21.5497 -21.5497 -21.5475 -21.5475 -9.4491 -9.4491 0.5950 0.5950 0.6922 0.6922 0.6991 0.6991 3.5240 3.5240 4.4164 4.4164 4.4190 4.4190 5.6580 5.6580 k = 0.4052 0.4052 0.4052 ( 6614 PWs) bands (ev): -49.7948 -49.7948 -49.7940 -49.7940 -49.7940 -49.7940 -21.9083 -21.9083 -21.9076 -21.9076 -21.8778 -21.8778 -21.7801 -21.7801 -21.7324 -21.7324 -21.7315 -21.7315 -21.6594 -21.6594 -21.5489 -21.5489 -21.5471 -21.5471 -9.4446 -9.4446 0.6061 0.6061 0.6873 0.6873 0.6942 0.6942 3.5784 3.5784 4.3877 4.3877 4.3904 4.3904 5.5800 5.5800 k = 0.4138 0.4138 0.4138 ( 6605 PWs) bands (ev): -49.7947 -49.7947 -49.7940 -49.7940 -49.7940 -49.7940 -21.9085 -21.9085 -21.9079 -21.9079 -21.8777 -21.8777 -21.7805 -21.7805 -21.7320 -21.7320 -21.7313 -21.7313 -21.6605 -21.6605 -21.5482 -21.5482 -21.5467 -21.5467 -9.4405 -9.4405 0.6164 0.6164 0.6829 0.6829 0.6898 0.6898 3.6357 3.6357 4.3610 4.3610 4.3639 4.3639 5.4931 5.4931 k = 0.4224 0.4224 0.4224 ( 6611 PWs) bands (ev): -49.7946 -49.7946 -49.7940 -49.7940 -49.7940 -49.7940 -21.9087 -21.9087 -21.9082 -21.9082 -21.8776 -21.8776 -21.7810 -21.7810 -21.7316 -21.7316 -21.7311 -21.7311 -21.6616 -21.6616 -21.5476 -21.5476 -21.5464 -21.5464 -9.4367 -9.4367 0.6257 0.6257 0.6790 0.6790 0.6859 0.6859 3.6959 3.6959 4.3366 4.3366 4.3396 4.3396 5.3998 5.3998 k = 0.4310 0.4310 0.4310 ( 6632 PWs) bands (ev): -49.7945 -49.7945 -49.7941 -49.7941 -49.7941 -49.7941 -21.9090 -21.9090 -21.9086 -21.9086 -21.8776 -21.8776 -21.7814 -21.7814 -21.7314 -21.7314 -21.7309 -21.7309 -21.6625 -21.6625 -21.5471 -21.5471 -21.5462 -21.5462 -9.4333 -9.4333 0.6339 0.6339 0.6757 0.6757 0.6824 0.6824 3.7590 3.7590 4.3145 4.3145 4.3177 4.3177 5.3025 5.3025 k = 0.4397 0.4397 0.4397 ( 6644 PWs) bands (ev): -49.7945 -49.7945 -49.7941 -49.7941 -49.7941 -49.7941 -21.9091 -21.9091 -21.9089 -21.9089 -21.8776 -21.8776 -21.7818 -21.7818 -21.7311 -21.7311 -21.7307 -21.7307 -21.6634 -21.6634 -21.5466 -21.5466 -21.5459 -21.5459 -9.4303 -9.4303 0.6411 0.6411 0.6728 0.6728 0.6794 0.6794 3.8248 3.8248 4.2948 4.2948 4.2981 4.2981 5.2030 5.2030 k = 0.4483 0.4483 0.4483 ( 6638 PWs) bands (ev): -49.7944 -49.7944 -49.7941 -49.7941 -49.7941 -49.7941 -21.9093 -21.9093 -21.9091 -21.9091 -21.8775 -21.8775 -21.7821 -21.7821 -21.7309 -21.7309 -21.7306 -21.7306 -21.6640 -21.6640 -21.5462 -21.5462 -21.5457 -21.5457 -9.4277 -9.4277 0.6471 0.6471 0.6706 0.6706 0.6768 0.6768 3.8930 3.8930 4.2775 4.2775 4.2809 4.2809 5.1033 5.1033 k = 0.4569 0.4569 0.4569 ( 6635 PWs) bands (ev): -49.7944 -49.7944 -49.7942 -49.7942 -49.7942 -49.7942 -21.9094 -21.9094 -21.9093 -21.9093 -21.8774 -21.8774 -21.7823 -21.7823 -21.7306 -21.7306 -21.7304 -21.7304 -21.6646 -21.6646 -21.5458 -21.5458 -21.5455 -21.5455 -9.4254 -9.4254 0.6520 0.6520 0.6690 0.6690 0.6747 0.6747 3.9630 3.9630 4.2628 4.2628 4.2663 4.2663 5.0050 5.0050 k = 0.4655 0.4655 0.4655 ( 6635 PWs) bands (ev): -49.7943 -49.7943 -49.7942 -49.7942 -49.7942 -49.7942 -21.9095 -21.9095 -21.9094 -21.9094 -21.8774 -21.8774 -21.7826 -21.7826 -21.7304 -21.7304 -21.7303 -21.7303 -21.6651 -21.6651 -21.5455 -21.5455 -21.5453 -21.5453 -9.4236 -9.4236 0.6554 0.6554 0.6682 0.6682 0.6729 0.6729 4.0334 4.0334 4.2507 4.2507 4.2543 4.2543 4.9104 4.9104 k = 0.4741 0.4741 0.4741 ( 6659 PWs) bands (ev): -49.7943 -49.7943 -49.7942 -49.7942 -49.7942 -49.7942 -21.9097 -21.9097 -21.9096 -21.9096 -21.8774 -21.8774 -21.7828 -21.7828 -21.7303 -21.7303 -21.7303 -21.7303 -21.6656 -21.6656 -21.5453 -21.5453 -21.5452 -21.5452 -9.4222 -9.4222 0.6574 0.6574 0.6683 0.6683 0.6716 0.6716 4.1022 4.1022 4.2413 4.2413 4.2449 4.2449 4.8222 4.8222 k = 0.4828 0.4828 0.4828 ( 6683 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9098 -21.9098 -21.9098 -21.9098 -21.8774 -21.8774 -21.7830 -21.7830 -21.7303 -21.7303 -21.7303 -21.7303 -21.6659 -21.6659 -21.5452 -21.5452 -21.5452 -21.5452 -9.4211 -9.4211 0.6582 0.6582 0.6690 0.6690 0.6706 0.6706 4.1647 4.1647 4.2345 4.2345 4.2382 4.2382 4.7455 4.7455 k = 0.4914 0.4914 0.4914 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6661 -21.6661 -21.5452 -21.5452 -21.5452 -21.5452 -9.4205 -9.4205 0.6584 0.6584 0.6696 0.6696 0.6700 0.6700 4.2120 4.2120 4.2304 4.2304 4.2344 4.2344 4.6894 4.6894 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6662 -21.6662 -21.5451 -21.5451 -21.5451 -21.5451 -9.4203 -9.4203 0.6585 0.6585 0.6699 0.6699 0.6699 0.6699 4.2291 4.2291 4.2291 4.2291 4.2346 4.2346 4.6679 4.6679 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6662 -21.6662 -21.5451 -21.5451 -21.5451 -21.5451 -9.4203 -9.4203 0.6585 0.6585 0.6699 0.6699 0.6699 0.6699 4.2291 4.2291 4.2291 4.2291 4.2346 4.2346 4.6679 4.6679 k = 0.4896 0.5000 0.4896 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6661 -21.6661 -21.5452 -21.5452 -21.5452 -21.5452 -9.4205 -9.4205 0.6584 0.6584 0.6695 0.6695 0.6702 0.6702 4.2125 4.2125 4.2304 4.2304 4.2344 4.2344 4.6889 4.6889 k = 0.4792 0.5000 0.4792 ( 6688 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9098 -21.9098 -21.9098 -21.9098 -21.8775 -21.8775 -21.7830 -21.7830 -21.7303 -21.7303 -21.7303 -21.7303 -21.6659 -21.6659 -21.5452 -21.5452 -21.5452 -21.5452 -9.4211 -9.4211 0.6580 0.6580 0.6684 0.6684 0.6714 0.6714 4.1662 4.1662 4.2343 4.2343 4.2381 4.2381 4.7437 4.7437 k = 0.4688 0.5000 0.4687 ( 6652 PWs) bands (ev): -49.7943 -49.7943 -49.7942 -49.7942 -49.7942 -49.7942 -21.9097 -21.9097 -21.9096 -21.9096 -21.8774 -21.8774 -21.7828 -21.7828 -21.7304 -21.7304 -21.7302 -21.7302 -21.6656 -21.6656 -21.5454 -21.5454 -21.5452 -21.5452 -9.4221 -9.4221 0.6565 0.6565 0.6672 0.6672 0.6737 0.6737 4.1048 4.1048 4.2409 4.2409 4.2445 4.2445 4.8192 4.8192 k = 0.4583 0.5000 0.4583 ( 6638 PWs) bands (ev): -49.7943 -49.7943 -49.7942 -49.7942 -49.7942 -49.7942 -21.9096 -21.9096 -21.9094 -21.9094 -21.8774 -21.8774 -21.7826 -21.7826 -21.7305 -21.7305 -21.7302 -21.7302 -21.6652 -21.6652 -21.5456 -21.5456 -21.5452 -21.5452 -9.4235 -9.4235 0.6531 0.6531 0.6662 0.6662 0.6773 0.6773 4.0370 4.0370 4.2498 4.2498 4.2535 4.2535 4.9064 4.9064 k = 0.4479 0.5000 0.4479 ( 6638 PWs) bands (ev): -49.7943 -49.7943 -49.7942 -49.7942 -49.7942 -49.7942 -21.9095 -21.9095 -21.9092 -21.9092 -21.8774 -21.8774 -21.7824 -21.7824 -21.7307 -21.7307 -21.7303 -21.7303 -21.6647 -21.6647 -21.5460 -21.5460 -21.5453 -21.5453 -9.4253 -9.4253 0.6479 0.6479 0.6656 0.6656 0.6824 0.6824 3.9675 3.9675 4.2610 4.2610 4.2650 4.2650 5.0007 5.0007 k = 0.4375 0.5000 0.4375 ( 6638 PWs) bands (ev): -49.7944 -49.7944 -49.7942 -49.7942 -49.7941 -49.7941 -21.9094 -21.9094 -21.9090 -21.9090 -21.8775 -21.8775 -21.7821 -21.7821 -21.7309 -21.7309 -21.7304 -21.7304 -21.6642 -21.6642 -21.5464 -21.5464 -21.5454 -21.5454 -9.4274 -9.4274 0.6410 0.6410 0.6652 0.6652 0.6887 0.6887 3.8984 3.8984 4.2739 4.2739 4.2791 4.2791 5.0997 5.0997 k = 0.4271 0.5000 0.4271 ( 6638 PWs) bands (ev): -49.7944 -49.7944 -49.7942 -49.7942 -49.7941 -49.7941 -21.9093 -21.9093 -21.9088 -21.9088 -21.8775 -21.8775 -21.7818 -21.7818 -21.7312 -21.7312 -21.7305 -21.7305 -21.6635 -21.6635 -21.5469 -21.5469 -21.5455 -21.5455 -9.4300 -9.4300 0.6325 0.6325 0.6651 0.6651 0.6962 0.6962 3.8312 3.8312 4.2880 4.2880 4.2960 4.2960 5.2017 5.2017 k = 0.4167 0.5000 0.4167 ( 6634 PWs) bands (ev): -49.7945 -49.7945 -49.7942 -49.7942 -49.7940 -49.7940 -21.9091 -21.9091 -21.9085 -21.9085 -21.8776 -21.8776 -21.7815 -21.7815 -21.7315 -21.7315 -21.7307 -21.7307 -21.6627 -21.6627 -21.5475 -21.5475 -21.5457 -21.5457 -9.4329 -9.4329 0.6225 0.6225 0.6653 0.6653 0.7050 0.7050 3.7665 3.7665 4.3027 4.3027 4.3156 4.3156 5.3058 5.3058 k = 0.4062 0.5000 0.4062 ( 6620 PWs) bands (ev): -49.7945 -49.7945 -49.7942 -49.7942 -49.7940 -49.7940 -21.9089 -21.9089 -21.9081 -21.9081 -21.8776 -21.8776 -21.7811 -21.7811 -21.7319 -21.7319 -21.7308 -21.7308 -21.6618 -21.6618 -21.5481 -21.5481 -21.5459 -21.5459 -9.4361 -9.4361 0.6110 0.6110 0.6658 0.6658 0.7149 0.7149 3.7049 3.7049 4.3175 4.3175 4.3380 4.3380 5.4111 5.4111 k = 0.3958 0.5000 0.3958 ( 6616 PWs) bands (ev): -49.7945 -49.7945 -49.7942 -49.7942 -49.7939 -49.7939 -21.9087 -21.9087 -21.9078 -21.9078 -21.8777 -21.8777 -21.7806 -21.7806 -21.7323 -21.7323 -21.7309 -21.7309 -21.6607 -21.6607 -21.5488 -21.5488 -21.5461 -21.5461 -9.4397 -9.4397 0.5982 0.5982 0.6667 0.6667 0.7258 0.7258 3.6466 3.6466 4.3318 4.3318 4.3631 4.3631 5.5170 5.5170 k = 0.3854 0.5000 0.3854 ( 6612 PWs) bands (ev): -49.7946 -49.7946 -49.7942 -49.7942 -49.7938 -49.7938 -21.9085 -21.9085 -21.9074 -21.9074 -21.8778 -21.8778 -21.7801 -21.7801 -21.7327 -21.7327 -21.7311 -21.7311 -21.6596 -21.6596 -21.5496 -21.5496 -21.5464 -21.5464 -9.4436 -9.4436 0.5839 0.5839 0.6680 0.6680 0.7378 0.7378 3.5919 3.5919 4.3449 4.3449 4.3908 4.3908 5.6226 5.6226 k = 0.3750 0.5000 0.3750 ( 6614 PWs) bands (ev): -49.7947 -49.7947 -49.7942 -49.7942 -49.7938 -49.7938 -21.9083 -21.9083 -21.9070 -21.9070 -21.8780 -21.8780 -21.7796 -21.7796 -21.7332 -21.7332 -21.7313 -21.7313 -21.6585 -21.6585 -21.5504 -21.5504 -21.5466 -21.5466 -9.4478 -9.4478 0.5683 0.5683 0.6700 0.6700 0.7507 0.7507 3.5409 3.5409 4.3560 4.3560 4.4212 4.4212 5.7275 5.7275 k = 0.3646 0.5000 0.3646 ( 6598 PWs) bands (ev): -49.7948 -49.7948 -49.7942 -49.7942 -49.7937 -49.7937 -21.9080 -21.9080 -21.9065 -21.9065 -21.8781 -21.8781 -21.7790 -21.7790 -21.7337 -21.7337 -21.7315 -21.7315 -21.6571 -21.6571 -21.5513 -21.5513 -21.5469 -21.5469 -9.4523 -9.4523 0.5514 0.5514 0.6726 0.6726 0.7646 0.7646 3.4936 3.4936 4.3644 4.3644 4.4542 4.4542 5.8308 5.8308 k = 0.3542 0.5000 0.3542 ( 6590 PWs) bands (ev): -49.7948 -49.7948 -49.7942 -49.7942 -49.7936 -49.7936 -21.9078 -21.9078 -21.9061 -21.9061 -21.8782 -21.8782 -21.7784 -21.7784 -21.7342 -21.7342 -21.7318 -21.7318 -21.6557 -21.6557 -21.5522 -21.5522 -21.5472 -21.5472 -9.4570 -9.4570 0.5331 0.5331 0.6760 0.6760 0.7794 0.7794 3.4502 3.4502 4.3691 4.3691 4.4899 4.4899 5.9319 5.9319 k = 0.3438 0.5000 0.3437 ( 6586 PWs) bands (ev): -49.7949 -49.7949 -49.7942 -49.7942 -49.7935 -49.7935 -21.9075 -21.9075 -21.9056 -21.9056 -21.8784 -21.8784 -21.7778 -21.7778 -21.7348 -21.7348 -21.7320 -21.7320 -21.6542 -21.6542 -21.5532 -21.5532 -21.5475 -21.5475 -9.4620 -9.4620 0.5137 0.5137 0.6803 0.6803 0.7949 0.7949 3.4106 3.4106 4.3694 4.3694 4.5283 4.5283 6.0301 6.0301 k = 0.3333 0.5000 0.3333 ( 6586 PWs) bands (ev): -49.7950 -49.7950 -49.7942 -49.7942 -49.7934 -49.7934 -21.9073 -21.9073 -21.9051 -21.9051 -21.8786 -21.8786 -21.7771 -21.7771 -21.7354 -21.7354 -21.7323 -21.7323 -21.6527 -21.6527 -21.5542 -21.5542 -21.5479 -21.5479 -9.4672 -9.4672 0.4930 0.4930 0.6855 0.6855 0.8112 0.8112 3.3748 3.3748 4.3647 4.3647 4.5693 4.5693 6.1247 6.1247 k = 0.3229 0.5000 0.3229 ( 6594 PWs) bands (ev): -49.7951 -49.7951 -49.7942 -49.7942 -49.7934 -49.7934 -21.9070 -21.9070 -21.9047 -21.9047 -21.8788 -21.8788 -21.7764 -21.7764 -21.7361 -21.7361 -21.7326 -21.7326 -21.6510 -21.6510 -21.5553 -21.5553 -21.5483 -21.5483 -9.4727 -9.4727 0.4713 0.4713 0.6918 0.6918 0.8282 0.8282 3.3426 3.3426 4.3542 4.3542 4.6129 4.6129 6.2153 6.2153 k = 0.3125 0.5000 0.3125 ( 6594 PWs) bands (ev): -49.7952 -49.7952 -49.7942 -49.7942 -49.7933 -49.7933 -21.9067 -21.9067 -21.9042 -21.9042 -21.8790 -21.8790 -21.7757 -21.7757 -21.7367 -21.7367 -21.7329 -21.7329 -21.6493 -21.6493 -21.5564 -21.5564 -21.5488 -21.5488 -9.4783 -9.4783 0.4487 0.4487 0.6991 0.6991 0.8459 0.8459 3.3141 3.3141 4.3376 4.3376 4.6593 4.6593 6.3012 6.3012 k = 0.3021 0.5000 0.3021 ( 6614 PWs) bands (ev): -49.7953 -49.7953 -49.7942 -49.7942 -49.7932 -49.7932 -21.9065 -21.9065 -21.9037 -21.9037 -21.8793 -21.8793 -21.7750 -21.7750 -21.7375 -21.7375 -21.7333 -21.7333 -21.6476 -21.6476 -21.5576 -21.5576 -21.5493 -21.5493 -9.4840 -9.4840 0.4251 0.4251 0.7076 0.7076 0.8641 0.8641 3.2891 3.2891 4.3147 4.3147 4.7083 4.7083 6.3821 6.3821 k = 0.2917 0.5000 0.2917 ( 6590 PWs) bands (ev): -49.7954 -49.7954 -49.7942 -49.7942 -49.7931 -49.7931 -21.9061 -21.9061 -21.9031 -21.9031 -21.8795 -21.8795 -21.7742 -21.7742 -21.7381 -21.7381 -21.7336 -21.7336 -21.6456 -21.6456 -21.5587 -21.5587 -21.5497 -21.5497 -9.4899 -9.4899 0.4008 0.4008 0.7174 0.7174 0.8828 0.8828 3.2675 3.2675 4.2853 4.2853 4.7599 4.7599 6.4578 6.4578 k = 0.2812 0.5000 0.2812 ( 6596 PWs) bands (ev): -49.7955 -49.7955 -49.7942 -49.7942 -49.7930 -49.7930 -21.9058 -21.9058 -21.9026 -21.9026 -21.8798 -21.8798 -21.7734 -21.7734 -21.7388 -21.7388 -21.7339 -21.7339 -21.6437 -21.6437 -21.5598 -21.5598 -21.5502 -21.5502 -9.4959 -9.4959 0.3758 0.3758 0.7284 0.7284 0.9018 0.9018 3.2491 3.2491 4.2497 4.2497 4.8143 4.8143 6.5282 6.5282 k = 0.2708 0.5000 0.2708 ( 6580 PWs) bands (ev): -49.7956 -49.7956 -49.7942 -49.7942 -49.7929 -49.7929 -21.9055 -21.9055 -21.9021 -21.9021 -21.8800 -21.8800 -21.7726 -21.7726 -21.7395 -21.7395 -21.7343 -21.7343 -21.6417 -21.6417 -21.5609 -21.5609 -21.5507 -21.5507 -9.5020 -9.5020 0.3504 0.3504 0.7407 0.7407 0.9213 0.9213 3.2338 3.2338 4.2081 4.2081 4.8713 4.8713 6.5934 6.5934 k = 0.2604 0.5000 0.2604 ( 6580 PWs) bands (ev): -49.7957 -49.7957 -49.7942 -49.7942 -49.7928 -49.7928 -21.9052 -21.9052 -21.9016 -21.9016 -21.8803 -21.8803 -21.7717 -21.7717 -21.7402 -21.7402 -21.7347 -21.7347 -21.6396 -21.6396 -21.5621 -21.5621 -21.5513 -21.5513 -9.5081 -9.5081 0.3246 0.3246 0.7544 0.7544 0.9409 0.9409 3.2214 3.2214 4.1610 4.1610 4.9309 4.9309 6.6537 6.6537 k = 0.2500 0.5000 0.2500 ( 6566 PWs) bands (ev): -49.7958 -49.7958 -49.7942 -49.7942 -49.7927 -49.7927 -21.9049 -21.9049 -21.9010 -21.9010 -21.8806 -21.8806 -21.7709 -21.7709 -21.7409 -21.7409 -21.7350 -21.7350 -21.6375 -21.6375 -21.5632 -21.5632 -21.5518 -21.5518 -9.5143 -9.5143 0.2985 0.2985 0.7694 0.7694 0.9608 0.9608 3.2116 3.2116 4.1089 4.1089 4.9933 4.9933 6.7092 6.7092 k = 0.2396 0.5000 0.2396 ( 6584 PWs) bands (ev): -49.7959 -49.7959 -49.7942 -49.7942 -49.7926 -49.7926 -21.9046 -21.9046 -21.9006 -21.9006 -21.8810 -21.8810 -21.7701 -21.7701 -21.7417 -21.7417 -21.7355 -21.7355 -21.6354 -21.6354 -21.5644 -21.5644 -21.5525 -21.5525 -9.5204 -9.5204 0.2724 0.2724 0.7858 0.7858 0.9807 0.9807 3.2043 3.2043 4.0525 4.0525 5.0583 5.0583 6.7605 6.7605 k = 0.2292 0.5000 0.2292 ( 6582 PWs) bands (ev): -49.7960 -49.7960 -49.7942 -49.7942 -49.7925 -49.7925 -21.9043 -21.9043 -21.9001 -21.9001 -21.8813 -21.8813 -21.7692 -21.7692 -21.7424 -21.7424 -21.7359 -21.7359 -21.6332 -21.6332 -21.5656 -21.5656 -21.5531 -21.5531 -9.5266 -9.5266 0.2463 0.2463 0.8036 0.8036 1.0006 1.0006 3.1993 3.1993 3.9923 3.9923 5.1260 5.1260 6.8079 6.8079 k = 0.2188 0.5000 0.2187 ( 6590 PWs) bands (ev): -49.7961 -49.7961 -49.7942 -49.7942 -49.7924 -49.7924 -21.9040 -21.9040 -21.8996 -21.8996 -21.8816 -21.8816 -21.7683 -21.7683 -21.7431 -21.7431 -21.7364 -21.7364 -21.6310 -21.6310 -21.5668 -21.5668 -21.5538 -21.5538 -9.5326 -9.5326 0.2204 0.2204 0.8228 0.8228 1.0204 1.0204 3.1963 3.1963 3.9290 3.9290 5.1964 5.1964 6.8518 6.8518 k = 0.2083 0.5000 0.2083 ( 6592 PWs) bands (ev): -49.7962 -49.7962 -49.7942 -49.7942 -49.7923 -49.7923 -21.9038 -21.9038 -21.8991 -21.8991 -21.8820 -21.8820 -21.7675 -21.7675 -21.7438 -21.7438 -21.7369 -21.7369 -21.6288 -21.6288 -21.5679 -21.5679 -21.5545 -21.5545 -9.5386 -9.5386 0.1948 0.1948 0.8433 0.8433 1.0401 1.0401 3.1953 3.1953 3.8634 3.8634 5.2695 5.2695 6.8926 6.8926 k = 0.1979 0.5000 0.1979 ( 6596 PWs) bands (ev): -49.7963 -49.7963 -49.7942 -49.7942 -49.7922 -49.7922 -21.9035 -21.9035 -21.8986 -21.8986 -21.8823 -21.8823 -21.7666 -21.7666 -21.7445 -21.7445 -21.7373 -21.7373 -21.6266 -21.6266 -21.5690 -21.5690 -21.5552 -21.5552 -9.5445 -9.5445 0.1696 0.1696 0.8650 0.8650 1.0595 1.0595 3.1958 3.1958 3.7958 3.7958 5.3453 5.3453 6.9307 6.9307 k = 0.1875 0.5000 0.1875 ( 6592 PWs) bands (ev): -49.7964 -49.7964 -49.7942 -49.7942 -49.7921 -49.7921 -21.9032 -21.9032 -21.8982 -21.8982 -21.8826 -21.8826 -21.7657 -21.7657 -21.7452 -21.7452 -21.7378 -21.7378 -21.6243 -21.6243 -21.5701 -21.5701 -21.5559 -21.5559 -9.5503 -9.5503 0.1450 0.1450 0.8880 0.8880 1.0785 1.0785 3.1978 3.1978 3.7270 3.7270 5.4238 5.4238 6.9665 6.9665 k = 0.1771 0.5000 0.1771 ( 6606 PWs) bands (ev): -49.7965 -49.7965 -49.7942 -49.7942 -49.7920 -49.7920 -21.9030 -21.9030 -21.8977 -21.8977 -21.8830 -21.8830 -21.7649 -21.7649 -21.7458 -21.7458 -21.7384 -21.7384 -21.6220 -21.6220 -21.5712 -21.5712 -21.5567 -21.5567 -9.5559 -9.5559 0.1211 0.1211 0.9122 0.9122 1.0971 1.0971 3.2011 3.2011 3.6574 3.6574 5.5049 5.5049 7.0001 7.0001 k = 0.1667 0.5000 0.1667 ( 6606 PWs) bands (ev): -49.7966 -49.7966 -49.7942 -49.7942 -49.7919 -49.7919 -21.9028 -21.9028 -21.8973 -21.8973 -21.8834 -21.8834 -21.7640 -21.7640 -21.7465 -21.7465 -21.7389 -21.7389 -21.6198 -21.6198 -21.5723 -21.5723 -21.5575 -21.5575 -9.5613 -9.5613 0.0980 0.0980 0.9373 0.9373 1.1152 1.1152 3.2054 3.2054 3.5877 3.5877 5.5888 5.5888 7.0318 7.0318 k = 0.1562 0.5000 0.1562 ( 6612 PWs) bands (ev): -49.7967 -49.7967 -49.7942 -49.7942 -49.7918 -49.7918 -21.9026 -21.9026 -21.8969 -21.8969 -21.8837 -21.8837 -21.7631 -21.7631 -21.7471 -21.7471 -21.7394 -21.7394 -21.6175 -21.6175 -21.5733 -21.5733 -21.5583 -21.5583 -9.5666 -9.5666 0.0758 0.0758 0.9634 0.9634 1.1327 1.1327 3.2105 3.2105 3.5182 3.5182 5.6753 5.6753 7.0619 7.0619 k = 0.1458 0.5000 0.1458 ( 6606 PWs) bands (ev): -49.7968 -49.7968 -49.7942 -49.7942 -49.7917 -49.7917 -21.9024 -21.9024 -21.8964 -21.8964 -21.8841 -21.8841 -21.7623 -21.7623 -21.7476 -21.7476 -21.7400 -21.7400 -21.6153 -21.6153 -21.5743 -21.5743 -21.5591 -21.5591 -9.5716 -9.5716 0.0546 0.0546 0.9903 0.9903 1.1495 1.1495 3.2163 3.2163 3.4495 3.4495 5.7646 5.7646 7.0903 7.0903 k = 0.1354 0.5000 0.1354 ( 6598 PWs) bands (ev): -49.7968 -49.7968 -49.7942 -49.7942 -49.7917 -49.7917 -21.9022 -21.9022 -21.8960 -21.8960 -21.8844 -21.8844 -21.7614 -21.7614 -21.7481 -21.7481 -21.7405 -21.7405 -21.6130 -21.6130 -21.5753 -21.5753 -21.5599 -21.5599 -9.5764 -9.5764 0.0345 0.0345 1.0177 1.0177 1.1655 1.1655 3.2225 3.2225 3.3821 3.3821 5.8566 5.8566 7.1173 7.1173 k = 0.1250 0.5000 0.1250 ( 6602 PWs) bands (ev): -49.7969 -49.7969 -49.7942 -49.7942 -49.7916 -49.7916 -21.9020 -21.9020 -21.8956 -21.8956 -21.8847 -21.8847 -21.7606 -21.7606 -21.7486 -21.7486 -21.7410 -21.7410 -21.6108 -21.6108 -21.5762 -21.5762 -21.5607 -21.5607 -9.5809 -9.5809 0.0156 0.0156 1.0455 1.0455 1.1807 1.1807 3.2290 3.2290 3.3164 3.3164 5.9512 5.9512 7.1428 7.1428 k = 0.1146 0.5000 0.1146 ( 6586 PWs) bands (ev): -49.7970 -49.7970 -49.7942 -49.7942 -49.7915 -49.7915 -21.9019 -21.9019 -21.8952 -21.8952 -21.8850 -21.8850 -21.7597 -21.7597 -21.7490 -21.7490 -21.7416 -21.7416 -21.6086 -21.6086 -21.5771 -21.5771 -21.5615 -21.5615 -9.5851 -9.5851 -0.0021 -0.0021 1.0733 1.0733 1.1950 1.1950 3.2355 3.2355 3.2530 3.2530 6.0486 6.0486 7.1668 7.1668 k = 0.1042 0.5000 0.1042 ( 6578 PWs) bands (ev): -49.7970 -49.7970 -49.7942 -49.7942 -49.7914 -49.7914 -21.9017 -21.9017 -21.8948 -21.8948 -21.8853 -21.8853 -21.7589 -21.7589 -21.7494 -21.7494 -21.7421 -21.7421 -21.6065 -21.6065 -21.5780 -21.5780 -21.5623 -21.5623 -9.5890 -9.5890 -0.0185 -0.0185 1.1010 1.1010 1.2083 1.2083 3.1921 3.1921 3.2424 3.2424 6.1487 6.1487 7.1894 7.1894 k = 0.0938 0.5000 0.0937 ( 6582 PWs) bands (ev): -49.7971 -49.7971 -49.7942 -49.7942 -49.7914 -49.7914 -21.9016 -21.9016 -21.8944 -21.8944 -21.8856 -21.8856 -21.7582 -21.7582 -21.7497 -21.7497 -21.7427 -21.7427 -21.6044 -21.6044 -21.5789 -21.5789 -21.5631 -21.5631 -9.5926 -9.5926 -0.0334 -0.0334 1.1281 1.1281 1.2206 1.2206 3.1346 3.1346 3.2488 3.2488 6.2516 6.2516 7.2103 7.2103 k = 0.0833 0.5000 0.0833 ( 6582 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7913 -49.7913 -21.9015 -21.9015 -21.8941 -21.8941 -21.8858 -21.8858 -21.7575 -21.7575 -21.7500 -21.7500 -21.7433 -21.7433 -21.6024 -21.6024 -21.5799 -21.5799 -21.5639 -21.5639 -9.5958 -9.5958 -0.0470 -0.0470 1.1543 1.1543 1.2317 1.2317 3.0808 3.0808 3.2549 3.2549 6.3571 6.3571 7.2296 7.2296 k = 0.0729 0.5000 0.0729 ( 6570 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7913 -49.7913 -21.9015 -21.9015 -21.8937 -21.8937 -21.8861 -21.8861 -21.7568 -21.7568 -21.7501 -21.7501 -21.7439 -21.7439 -21.6004 -21.6004 -21.5808 -21.5808 -21.5646 -21.5646 -9.5987 -9.5987 -0.0591 -0.0591 1.1792 1.1792 1.2417 1.2417 3.0314 3.0314 3.2606 3.2606 6.4654 6.4654 7.2471 7.2471 k = 0.0625 0.5000 0.0625 ( 6566 PWs) bands (ev): -49.7972 -49.7972 -49.7942 -49.7942 -49.7912 -49.7912 -21.9014 -21.9014 -21.8934 -21.8934 -21.8863 -21.8863 -21.7562 -21.7562 -21.7502 -21.7502 -21.7445 -21.7445 -21.5985 -21.5985 -21.5817 -21.5817 -21.5653 -21.5653 -9.6013 -9.6013 -0.0696 -0.0696 1.2021 1.2021 1.2504 1.2504 2.9868 2.9868 3.2658 3.2658 6.5763 6.5763 7.2627 7.2627 k = 0.0521 0.5000 0.0521 ( 6562 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7912 -49.7912 -21.9013 -21.9013 -21.8932 -21.8932 -21.8865 -21.8865 -21.7558 -21.7558 -21.7501 -21.7501 -21.7451 -21.7451 -21.5966 -21.5966 -21.5827 -21.5827 -21.5659 -21.5659 -9.6034 -9.6034 -0.0786 -0.0786 1.2228 1.2228 1.2580 1.2580 2.9478 2.9478 3.2703 3.2703 6.6900 6.6900 7.2762 7.2762 k = 0.0417 0.5000 0.0417 ( 6570 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7912 -49.7912 -21.9013 -21.9013 -21.8930 -21.8930 -21.8867 -21.8867 -21.7554 -21.7554 -21.7500 -21.7500 -21.7458 -21.7458 -21.5949 -21.5949 -21.5838 -21.5838 -21.5665 -21.5665 -9.6052 -9.6052 -0.0860 -0.0860 1.2404 1.2404 1.2642 1.2642 2.9148 2.9148 3.2742 3.2742 6.8065 6.8065 7.2874 7.2874 k = 0.0312 0.5000 0.0312 ( 6556 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8927 -21.8927 -21.8868 -21.8868 -21.7551 -21.7551 -21.7498 -21.7498 -21.7463 -21.7463 -21.5932 -21.5932 -21.5848 -21.5848 -21.5668 -21.5668 -9.6066 -9.6066 -0.0918 -0.0918 1.2547 1.2547 1.2693 1.2693 2.8885 2.8885 3.2772 3.2772 6.9256 6.9256 7.2964 7.2964 k = 0.0208 0.5000 0.0208 ( 6552 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8926 -21.8926 -21.8869 -21.8869 -21.7549 -21.7549 -21.7494 -21.7494 -21.7469 -21.7469 -21.5916 -21.5916 -21.5860 -21.5860 -21.5671 -21.5671 -9.6076 -9.6076 -0.0959 -0.0959 1.2648 1.2648 1.2734 1.2734 2.8693 2.8693 3.2794 3.2794 7.0475 7.0475 7.3028 7.3028 k = 0.0104 0.5000 0.0104 ( 6552 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9012 -21.9012 -21.8925 -21.8925 -21.8870 -21.8870 -21.7548 -21.7548 -21.7491 -21.7491 -21.7474 -21.7474 -21.5901 -21.5901 -21.5872 -21.5872 -21.5673 -21.5673 -9.6082 -9.6082 -0.0984 -0.0984 1.2702 1.2702 1.2767 1.2767 2.8576 2.8576 3.2808 3.2808 7.1719 7.1719 7.3067 7.3067 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): -49.7973 -49.7973 -49.7942 -49.7942 -49.7911 -49.7911 -21.9013 -21.9013 -21.8925 -21.8925 -21.8870 -21.8870 -21.7547 -21.7547 -21.7489 -21.7489 -21.7477 -21.7477 -21.5890 -21.5890 -21.5884 -21.5884 -21.5674 -21.5674 -9.6084 -9.6084 -0.0993 -0.0993 1.2717 1.2717 1.2780 1.2780 2.8537 2.8537 3.2812 3.2812 7.2911 7.2911 7.3053 7.3053 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9067 -21.9067 -21.8932 -21.8932 -21.8845 -21.8845 -21.7640 -21.7640 -21.7505 -21.7505 -21.7321 -21.7321 -21.6287 -21.6287 -21.5810 -21.5810 -21.5449 -21.5449 -9.5124 -9.5124 0.3892 0.3892 0.3964 0.3964 1.3254 1.3254 2.8400 2.8400 4.7915 4.7915 4.7977 4.7977 5.9415 5.9415 k = 0.5000 0.5000 0.0147 ( 6560 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9067 -21.9067 -21.8934 -21.8934 -21.8845 -21.8845 -21.7642 -21.7642 -21.7504 -21.7504 -21.7321 -21.7321 -21.6288 -21.6288 -21.5810 -21.5810 -21.5449 -21.5449 -9.5122 -9.5122 0.3897 0.3897 0.3970 0.3970 1.3238 1.3238 2.8414 2.8414 4.7904 4.7904 4.7966 4.7966 5.9445 5.9445 k = 0.5000 0.5000 0.0294 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9068 -21.9068 -21.8936 -21.8936 -21.8844 -21.8844 -21.7645 -21.7645 -21.7501 -21.7501 -21.7321 -21.7321 -21.6293 -21.6293 -21.5806 -21.5806 -21.5450 -21.5450 -9.5117 -9.5117 0.3913 0.3913 0.3985 0.3985 1.3188 1.3188 2.8455 2.8455 4.7872 4.7872 4.7934 4.7934 5.9536 5.9536 k = 0.5000 0.5000 0.0441 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9068 -21.9068 -21.8940 -21.8940 -21.8841 -21.8841 -21.7650 -21.7650 -21.7497 -21.7497 -21.7321 -21.7321 -21.6300 -21.6300 -21.5799 -21.5799 -21.5450 -21.5450 -9.5107 -9.5107 0.3939 0.3939 0.4011 0.4011 1.3106 1.3106 2.8523 2.8523 4.7818 4.7818 4.7880 4.7880 5.9686 5.9686 k = 0.5000 0.5000 0.0588 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9069 -21.9069 -21.8944 -21.8944 -21.8838 -21.8838 -21.7656 -21.7656 -21.7490 -21.7490 -21.7321 -21.7321 -21.6309 -21.6309 -21.5790 -21.5790 -21.5450 -21.5450 -9.5094 -9.5094 0.3974 0.3974 0.4047 0.4047 1.2994 1.2994 2.8619 2.8619 4.7743 4.7743 4.7805 4.7805 5.9896 5.9896 k = 0.5000 0.5000 0.0735 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9069 -21.9069 -21.8949 -21.8949 -21.8834 -21.8834 -21.7663 -21.7663 -21.7483 -21.7483 -21.7320 -21.7320 -21.6320 -21.6320 -21.5779 -21.5779 -21.5450 -21.5450 -9.5077 -9.5077 0.4020 0.4020 0.4092 0.4092 1.2851 1.2851 2.8742 2.8742 4.7648 4.7648 4.7709 4.7709 6.0162 6.0162 k = 0.5000 0.5000 0.0882 ( 6580 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9070 -21.9070 -21.8955 -21.8955 -21.8830 -21.8830 -21.7670 -21.7670 -21.7475 -21.7475 -21.7320 -21.7320 -21.6333 -21.6333 -21.5766 -21.5766 -21.5450 -21.5450 -9.5056 -9.5056 0.4075 0.4075 0.4147 0.4147 1.2681 1.2681 2.8892 2.8892 4.7533 4.7533 4.7593 4.7593 6.0483 6.0483 k = 0.5000 0.5000 0.1029 ( 6588 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9071 -21.9071 -21.8962 -21.8962 -21.8826 -21.8826 -21.7679 -21.7679 -21.7467 -21.7467 -21.7319 -21.7319 -21.6348 -21.6348 -21.5752 -21.5752 -21.5450 -21.5450 -9.5033 -9.5033 0.4140 0.4140 0.4212 0.4212 1.2486 1.2486 2.9069 2.9069 4.7398 4.7398 4.7458 4.7458 6.0858 6.0858 k = 0.5000 0.5000 0.1176 ( 6588 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9072 -21.9072 -21.8969 -21.8969 -21.8822 -21.8822 -21.7687 -21.7687 -21.7458 -21.7458 -21.7319 -21.7319 -21.6364 -21.6364 -21.5737 -21.5737 -21.5450 -21.5450 -9.5006 -9.5006 0.4213 0.4213 0.4285 0.4285 1.2267 1.2267 2.9274 2.9274 4.7245 4.7245 4.7304 4.7304 6.1282 6.1282 k = 0.5000 0.5000 0.1324 ( 6584 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9072 -21.9072 -21.8976 -21.8976 -21.8818 -21.8818 -21.7696 -21.7696 -21.7448 -21.7448 -21.7318 -21.7318 -21.6380 -21.6380 -21.5721 -21.5721 -21.5450 -21.5450 -9.4976 -9.4976 0.4295 0.4295 0.4367 0.4367 1.2028 1.2028 2.9506 2.9506 4.7074 4.7074 4.7132 4.7132 6.1755 6.1755 k = 0.5000 0.5000 0.1471 ( 6568 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9073 -21.9073 -21.8983 -21.8983 -21.8813 -21.8813 -21.7704 -21.7704 -21.7438 -21.7438 -21.7317 -21.7317 -21.6396 -21.6396 -21.5704 -21.5704 -21.5450 -21.5450 -9.4944 -9.4944 0.4384 0.4384 0.4457 0.4457 1.1771 1.1771 2.9765 2.9765 4.6887 4.6887 4.6944 4.6944 6.2272 6.2272 k = 0.5000 0.5000 0.1618 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9074 -21.9074 -21.8990 -21.8990 -21.8809 -21.8809 -21.7713 -21.7713 -21.7429 -21.7429 -21.7316 -21.7316 -21.6414 -21.6414 -21.5687 -21.5687 -21.5449 -21.5449 -9.4909 -9.4909 0.4481 0.4481 0.4554 0.4554 1.1499 1.1499 3.0051 3.0051 4.6685 4.6685 4.6741 4.6741 6.2830 6.2830 k = 0.5000 0.5000 0.1765 ( 6568 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9075 -21.9075 -21.8997 -21.8997 -21.8805 -21.8805 -21.7722 -21.7722 -21.7419 -21.7419 -21.7315 -21.7315 -21.6431 -21.6431 -21.5670 -21.5670 -21.5449 -21.5449 -9.4872 -9.4872 0.4584 0.4584 0.4657 0.4657 1.1215 1.1215 3.0365 3.0365 4.6469 4.6469 4.6524 4.6524 6.3427 6.3427 k = 0.5000 0.5000 0.1912 ( 6568 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9076 -21.9076 -21.9005 -21.9005 -21.8802 -21.8802 -21.7730 -21.7730 -21.7410 -21.7410 -21.7314 -21.7314 -21.6448 -21.6448 -21.5653 -21.5653 -21.5449 -21.5449 -9.4834 -9.4834 0.4694 0.4694 0.4767 0.4767 1.0921 1.0921 3.0705 3.0705 4.6241 4.6241 4.6294 4.6294 6.4059 6.4059 k = 0.5000 0.5000 0.2059 ( 6576 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9078 -21.9078 -21.9012 -21.9012 -21.8799 -21.8799 -21.7739 -21.7739 -21.7401 -21.7401 -21.7313 -21.7313 -21.6465 -21.6465 -21.5637 -21.5637 -21.5449 -21.5449 -9.4794 -9.4794 0.4808 0.4808 0.4881 0.4881 1.0621 1.0621 3.1073 3.1073 4.6002 4.6002 4.6055 4.6055 6.4722 6.4722 k = 0.5000 0.5000 0.2206 ( 6568 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9079 -21.9079 -21.9019 -21.9019 -21.8795 -21.8795 -21.7747 -21.7747 -21.7392 -21.7392 -21.7312 -21.7312 -21.6482 -21.6482 -21.5621 -21.5621 -21.5449 -21.5449 -9.4752 -9.4752 0.4927 0.4927 0.5000 0.5000 1.0318 1.0318 3.1468 3.1468 4.5755 4.5755 4.5806 4.5806 6.5414 6.5414 k = 0.5000 0.5000 0.2353 ( 6572 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9080 -21.9080 -21.9026 -21.9026 -21.8792 -21.8792 -21.7755 -21.7755 -21.7383 -21.7383 -21.7311 -21.7311 -21.6499 -21.6499 -21.5605 -21.5605 -21.5449 -21.5449 -9.4710 -9.4710 0.5049 0.5049 0.5122 0.5122 1.0014 1.0014 3.1889 3.1889 4.5501 4.5501 4.5551 4.5551 6.6130 6.6130 k = 0.5000 0.5000 0.2500 ( 6572 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9082 -21.9082 -21.9033 -21.9033 -21.8790 -21.8790 -21.7762 -21.7762 -21.7375 -21.7375 -21.7310 -21.7310 -21.6515 -21.6515 -21.5589 -21.5589 -21.5449 -21.5449 -9.4668 -9.4668 0.5173 0.5173 0.5247 0.5247 0.9711 0.9711 3.2338 3.2338 4.5242 4.5242 4.5291 4.5291 6.4732 6.4732 k = 0.5000 0.5000 0.2647 ( 6568 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9083 -21.9083 -21.9039 -21.9039 -21.8787 -21.8787 -21.7769 -21.7769 -21.7367 -21.7367 -21.7309 -21.7309 -21.6530 -21.6530 -21.5574 -21.5574 -21.5449 -21.5449 -9.4625 -9.4625 0.5299 0.5299 0.5373 0.5373 0.9413 0.9413 3.2813 3.2813 4.4981 4.4981 4.5029 4.5029 6.3335 6.3335 k = 0.5000 0.5000 0.2794 ( 6584 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9084 -21.9084 -21.9046 -21.9046 -21.8785 -21.8785 -21.7777 -21.7777 -21.7359 -21.7359 -21.7308 -21.7308 -21.6545 -21.6545 -21.5560 -21.5560 -21.5449 -21.5449 -9.4583 -9.4583 0.5425 0.5425 0.5500 0.5500 0.9120 0.9120 3.3314 3.3314 4.4721 4.4721 4.4767 4.4767 6.1967 6.1967 k = 0.5000 0.5000 0.2941 ( 6592 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9086 -21.9086 -21.9052 -21.9052 -21.8783 -21.8783 -21.7783 -21.7783 -21.7352 -21.7352 -21.7307 -21.7307 -21.6559 -21.6559 -21.5547 -21.5547 -21.5449 -21.5449 -9.4541 -9.4541 0.5551 0.5551 0.5625 0.5625 0.8837 0.8837 3.3842 3.3842 4.4462 4.4462 4.4508 4.4508 6.0629 6.0629 k = 0.5000 0.5000 0.3088 ( 6600 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9087 -21.9087 -21.9058 -21.9058 -21.8782 -21.8782 -21.7789 -21.7789 -21.7346 -21.7346 -21.7306 -21.7306 -21.6573 -21.6573 -21.5534 -21.5534 -21.5449 -21.5449 -9.4501 -9.4501 0.5674 0.5674 0.5749 0.5749 0.8564 0.8564 3.4396 3.4396 4.4208 4.4208 4.4252 4.4252 5.9320 5.9320 k = 0.5000 0.5000 0.3235 ( 6592 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9088 -21.9088 -21.9063 -21.9063 -21.8780 -21.8780 -21.7795 -21.7795 -21.7339 -21.7339 -21.7305 -21.7305 -21.6585 -21.6585 -21.5521 -21.5521 -21.5449 -21.5449 -9.4462 -9.4462 0.5795 0.5795 0.5870 0.5870 0.8304 0.8304 3.4975 3.4975 4.3961 4.3961 4.4004 4.4004 5.8042 5.8042 k = 0.5000 0.5000 0.3382 ( 6608 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9090 -21.9090 -21.9069 -21.9069 -21.8779 -21.8779 -21.7801 -21.7801 -21.7333 -21.7333 -21.7305 -21.7305 -21.6597 -21.6597 -21.5510 -21.5510 -21.5450 -21.5450 -9.4424 -9.4424 0.5911 0.5911 0.5987 0.5987 0.8058 0.8058 3.5579 3.5579 4.3723 4.3723 4.3765 4.3765 5.6795 5.6795 k = 0.5000 0.5000 0.3529 ( 6604 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9091 -21.9091 -21.9073 -21.9073 -21.8777 -21.8777 -21.7805 -21.7805 -21.7328 -21.7328 -21.7304 -21.7304 -21.6607 -21.6607 -21.5499 -21.5499 -21.5450 -21.5450 -9.4389 -9.4389 0.6022 0.6022 0.6098 0.6098 0.7828 0.7828 3.6207 3.6207 4.3497 4.3497 4.3538 4.3538 5.5579 5.5579 k = 0.5000 0.5000 0.3676 ( 6620 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9092 -21.9092 -21.9078 -21.9078 -21.8777 -21.8777 -21.7810 -21.7810 -21.7323 -21.7323 -21.7304 -21.7304 -21.6617 -21.6617 -21.5490 -21.5490 -21.5450 -21.5450 -9.4356 -9.4356 0.6126 0.6126 0.6203 0.6203 0.7616 0.7616 3.6859 3.6859 4.3284 4.3284 4.3325 4.3325 5.4396 5.4396 k = 0.5000 0.5000 0.3824 ( 6628 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9093 -21.9093 -21.9082 -21.9082 -21.8776 -21.8776 -21.7814 -21.7814 -21.7318 -21.7318 -21.7303 -21.7303 -21.6627 -21.6627 -21.5482 -21.5482 -21.5450 -21.5450 -9.4325 -9.4325 0.6223 0.6223 0.6300 0.6300 0.7423 0.7423 3.7531 3.7531 4.3088 4.3088 4.3128 4.3128 5.3248 5.3248 k = 0.5000 0.5000 0.3971 ( 6640 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9094 -21.9094 -21.9086 -21.9086 -21.8776 -21.8776 -21.7818 -21.7818 -21.7314 -21.7314 -21.7303 -21.7303 -21.6634 -21.6634 -21.5475 -21.5475 -21.5451 -21.5451 -9.4298 -9.4298 0.6311 0.6311 0.6389 0.6389 0.7250 0.7250 3.8223 3.8223 4.2909 4.2909 4.2948 4.2948 5.2136 5.2136 k = 0.5000 0.5000 0.4118 ( 6640 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9095 -21.9095 -21.9089 -21.9089 -21.8775 -21.8775 -21.7821 -21.7821 -21.7311 -21.7311 -21.7303 -21.7303 -21.6641 -21.6641 -21.5468 -21.5468 -21.5450 -21.5450 -9.4273 -9.4273 0.6389 0.6389 0.6468 0.6468 0.7098 0.7098 3.8930 3.8930 4.2750 4.2750 4.2789 4.2789 5.1066 5.1066 k = 0.5000 0.5000 0.4265 ( 6648 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9096 -21.9096 -21.9092 -21.9092 -21.8775 -21.8775 -21.7824 -21.7824 -21.7308 -21.7308 -21.7303 -21.7303 -21.6647 -21.6647 -21.5462 -21.5462 -21.5451 -21.5451 -9.4252 -9.4252 0.6456 0.6456 0.6537 0.6537 0.6969 0.6969 3.9645 3.9645 4.2613 4.2613 4.2651 4.2651 5.0042 5.0042 k = 0.5000 0.5000 0.4412 ( 6644 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9096 -21.9096 -21.9094 -21.9094 -21.8774 -21.8774 -21.7826 -21.7826 -21.7306 -21.7306 -21.7302 -21.7302 -21.6652 -21.6652 -21.5457 -21.5457 -21.5451 -21.5451 -9.4235 -9.4235 0.6510 0.6510 0.6594 0.6594 0.6864 0.6864 4.0357 4.0357 4.2499 4.2499 4.2536 4.2536 4.9079 4.9079 k = 0.5000 0.5000 0.4559 ( 6644 PWs) bands (ev): -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -49.7942 -21.9097 -21.9097 -21.9096 -21.9096 -21.8774 -21.8774 -21.7828 -21.7828 -21.7304 -21.7304 -21.7302 -21.7302 -21.6656 -21.6656 -21.5454 -21.5454 -21.5451 -21.5451 -9.4221 -9.4221 0.6551 0.6551 0.6640 0.6640 0.6784 0.6784 4.1044 4.1044 4.2408 4.2408 4.2446 4.2446 4.8196 4.8196 k = 0.5000 0.5000 0.4706 ( 6684 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9098 -21.9098 -21.9098 -21.9098 -21.8774 -21.8774 -21.7830 -21.7830 -21.7303 -21.7303 -21.7302 -21.7302 -21.6659 -21.6659 -21.5453 -21.5453 -21.5451 -21.5451 -9.4211 -9.4211 0.6575 0.6575 0.6672 0.6672 0.6731 0.6731 4.1662 4.1662 4.2343 4.2343 4.2381 4.2381 4.7437 4.7437 k = 0.5000 0.5000 0.4853 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6661 -21.6661 -21.5452 -21.5452 -21.5451 -21.5451 -9.4205 -9.4205 0.6584 0.6584 0.6692 0.6692 0.6705 0.6705 4.2125 4.2125 4.2304 4.2304 4.2344 4.2344 4.6888 4.6888 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -49.7943 -21.9099 -21.9099 -21.9099 -21.9099 -21.8775 -21.8775 -21.7831 -21.7831 -21.7303 -21.7303 -21.7303 -21.7303 -21.6662 -21.6662 -21.5451 -21.5451 -21.5451 -21.5451 -9.4203 -9.4203 0.6585 0.6585 0.6699 0.6699 0.6699 0.6699 4.2291 4.2291 4.2291 4.2291 4.2346 4.2346 4.6679 4.6679 Writing output data file Na3N.save init_run : 0.42s CPU 0.53s WALL ( 1 calls) electrons : 67.23s CPU 68.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 67.22s CPU 68.45s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 262 calls) cegterg : 60.89s CPU 61.64s WALL ( 277 calls) Called by sum_band: Called by *egterg: h_psi : 36.86s CPU 38.27s WALL ( 4188 calls) s_psi : 0.64s CPU 0.63s WALL ( 4188 calls) g_psi : 0.15s CPU 0.13s WALL ( 3649 calls) cdiaghg : 21.66s CPU 20.66s WALL ( 3911 calls) cegterg:over : 2.45s CPU 2.48s WALL ( 3649 calls) cegterg:upda : 2.42s CPU 2.89s WALL ( 3649 calls) cegterg:last : 0.91s CPU 1.04s WALL ( 539 calls) cdiaghg:chol : 1.17s CPU 1.17s WALL ( 3911 calls) cdiaghg:inve : 0.59s CPU 0.67s WALL ( 3911 calls) cdiaghg:para : 0.90s CPU 1.15s WALL ( 7822 calls) Called by h_psi: h_psi:vloc : 34.82s CPU 36.15s WALL ( 4188 calls) h_psi:vnl : 1.88s CPU 1.96s WALL ( 4188 calls) add_vuspsi : 0.72s CPU 0.73s WALL ( 4188 calls) General routines calbec : 1.14s CPU 1.22s WALL ( 4188 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.78s CPU 33.99s WALL ( 312728 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.20s WALL ( 524 calls) Parallel routines fft_scatter : 11.67s CPU 12.15s WALL ( 312751 calls) PWSCF : 1m19.96s CPU 1m31.64s WALL This run was terminated on: 20:57:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=