Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:53 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: ./N2.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 80 44 12 3266 1322 206 Max 81 45 13 3271 1343 211 Sum 2893 1597 465 117617 47937 7497 bravais-lattice index = 14 lattice parameter (alat) = 10.6656 a.u. unit-cell volume = 1213.2702 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.665613 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 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 N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (18 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 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 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 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 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 219 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816326 0.0816326), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938775 0.1938775), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183673 0.4183673), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 Dense grid: 117617 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47937 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 352, 48) NL pseudopotentials 0.30 Mb ( 176, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3271) G-vector shells 0.00 Mb ( 625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 352, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 112, 2, 48) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 5.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.5 secs Computing kpt #: 8 total cpu time spent up to now is 7.2 secs Computing kpt #: 9 total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 9.8 secs Computing kpt #: 12 total cpu time spent up to now is 10.6 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 11.9 secs Computing kpt #: 15 total cpu time spent up to now is 12.4 secs Computing kpt #: 16 total cpu time spent up to now is 12.9 secs Computing kpt #: 17 total cpu time spent up to now is 13.4 secs Computing kpt #: 18 total cpu time spent up to now is 13.9 secs Computing kpt #: 19 total cpu time spent up to now is 14.3 secs Computing kpt #: 20 total cpu time spent up to now is 14.8 secs Computing kpt #: 21 total cpu time spent up to now is 15.3 secs Computing kpt #: 22 total cpu time spent up to now is 15.8 secs Computing kpt #: 23 total cpu time spent up to now is 16.2 secs Computing kpt #: 24 total cpu time spent up to now is 16.7 secs Computing kpt #: 25 total cpu time spent up to now is 17.2 secs Computing kpt #: 26 total cpu time spent up to now is 17.7 secs Computing kpt #: 27 total cpu time spent up to now is 18.2 secs Computing kpt #: 28 total cpu time spent up to now is 18.6 secs Computing kpt #: 29 total cpu time spent up to now is 19.0 secs Computing kpt #: 30 total cpu time spent up to now is 19.5 secs Computing kpt #: 31 total cpu time spent up to now is 20.0 secs Computing kpt #: 32 total cpu time spent up to now is 20.5 secs Computing kpt #: 33 total cpu time spent up to now is 20.9 secs Computing kpt #: 34 total cpu time spent up to now is 21.3 secs Computing kpt #: 35 total cpu time spent up to now is 21.8 secs Computing kpt #: 36 total cpu time spent up to now is 22.2 secs Computing kpt #: 37 total cpu time spent up to now is 22.6 secs Computing kpt #: 38 total cpu time spent up to now is 23.1 secs Computing kpt #: 39 total cpu time spent up to now is 23.5 secs Computing kpt #: 40 total cpu time spent up to now is 23.9 secs Computing kpt #: 41 total cpu time spent up to now is 24.4 secs Computing kpt #: 42 total cpu time spent up to now is 24.8 secs Computing kpt #: 43 total cpu time spent up to now is 25.3 secs Computing kpt #: 44 total cpu time spent up to now is 25.8 secs Computing kpt #: 45 total cpu time spent up to now is 26.2 secs Computing kpt #: 46 total cpu time spent up to now is 26.6 secs Computing kpt #: 47 total cpu time spent up to now is 27.1 secs Computing kpt #: 48 total cpu time spent up to now is 27.5 secs Computing kpt #: 49 total cpu time spent up to now is 28.0 secs Computing kpt #: 50 total cpu time spent up to now is 28.4 secs Computing kpt #: 51 total cpu time spent up to now is 28.8 secs Computing kpt #: 52 total cpu time spent up to now is 29.3 secs Computing kpt #: 53 total cpu time spent up to now is 29.7 secs Computing kpt #: 54 total cpu time spent up to now is 30.1 secs Computing kpt #: 55 total cpu time spent up to now is 30.6 secs Computing kpt #: 56 total cpu time spent up to now is 31.0 secs Computing kpt #: 57 total cpu time spent up to now is 31.4 secs Computing kpt #: 58 total cpu time spent up to now is 31.8 secs Computing kpt #: 59 total cpu time spent up to now is 32.3 secs Computing kpt #: 60 total cpu time spent up to now is 32.7 secs Computing kpt #: 61 total cpu time spent up to now is 33.1 secs Computing kpt #: 62 total cpu time spent up to now is 33.6 secs Computing kpt #: 63 total cpu time spent up to now is 34.0 secs Computing kpt #: 64 total cpu time spent up to now is 34.5 secs Computing kpt #: 65 total cpu time spent up to now is 35.0 secs Computing kpt #: 66 total cpu time spent up to now is 35.4 secs Computing kpt #: 67 total cpu time spent up to now is 35.9 secs Computing kpt #: 68 total cpu time spent up to now is 36.3 secs Computing kpt #: 69 total cpu time spent up to now is 36.7 secs Computing kpt #: 70 total cpu time spent up to now is 37.2 secs Computing kpt #: 71 total cpu time spent up to now is 37.6 secs Computing kpt #: 72 total cpu time spent up to now is 38.1 secs Computing kpt #: 73 total cpu time spent up to now is 38.5 secs Computing kpt #: 74 total cpu time spent up to now is 39.1 secs Computing kpt #: 75 total cpu time spent up to now is 39.5 secs Computing kpt #: 76 total cpu time spent up to now is 40.0 secs Computing kpt #: 77 total cpu time spent up to now is 40.5 secs Computing kpt #: 78 total cpu time spent up to now is 40.9 secs Computing kpt #: 79 total cpu time spent up to now is 41.4 secs Computing kpt #: 80 total cpu time spent up to now is 41.8 secs Computing kpt #: 81 total cpu time spent up to now is 42.2 secs Computing kpt #: 82 total cpu time spent up to now is 42.7 secs Computing kpt #: 83 total cpu time spent up to now is 43.2 secs Computing kpt #: 84 total cpu time spent up to now is 43.7 secs Computing kpt #: 85 total cpu time spent up to now is 44.2 secs Computing kpt #: 86 total cpu time spent up to now is 44.8 secs Computing kpt #: 87 total cpu time spent up to now is 45.4 secs Computing kpt #: 88 total cpu time spent up to now is 46.0 secs Computing kpt #: 89 total cpu time spent up to now is 46.5 secs Computing kpt #: 90 total cpu time spent up to now is 47.0 secs Computing kpt #: 91 total cpu time spent up to now is 47.7 secs Computing kpt #: 92 total cpu time spent up to now is 48.3 secs Computing kpt #: 93 total cpu time spent up to now is 48.9 secs Computing kpt #: 94 total cpu time spent up to now is 49.6 secs Computing kpt #: 95 total cpu time spent up to now is 50.3 secs Computing kpt #: 96 total cpu time spent up to now is 51.0 secs Computing kpt #: 97 total cpu time spent up to now is 51.7 secs Computing kpt #: 98 total cpu time spent up to now is 52.3 secs Computing kpt #: 99 total cpu time spent up to now is 53.0 secs Computing kpt #: 100 total cpu time spent up to now is 53.7 secs Computing kpt #: 101 total cpu time spent up to now is 54.4 secs Computing kpt #: 102 total cpu time spent up to now is 55.1 secs Computing kpt #: 103 total cpu time spent up to now is 55.9 secs Computing kpt #: 104 total cpu time spent up to now is 56.6 secs Computing kpt #: 105 total cpu time spent up to now is 57.3 secs Computing kpt #: 106 total cpu time spent up to now is 58.1 secs Computing kpt #: 107 total cpu time spent up to now is 58.8 secs Computing kpt #: 108 total cpu time spent up to now is 59.5 secs Computing kpt #: 109 total cpu time spent up to now is 60.1 secs Computing kpt #: 110 total cpu time spent up to now is 60.7 secs Computing kpt #: 111 total cpu time spent up to now is 61.3 secs Computing kpt #: 112 total cpu time spent up to now is 61.8 secs Computing kpt #: 113 total cpu time spent up to now is 62.5 secs Computing kpt #: 114 total cpu time spent up to now is 63.0 secs Computing kpt #: 115 total cpu time spent up to now is 63.5 secs Computing kpt #: 116 total cpu time spent up to now is 63.9 secs Computing kpt #: 117 total cpu time spent up to now is 64.4 secs Computing kpt #: 118 total cpu time spent up to now is 65.0 secs Computing kpt #: 119 total cpu time spent up to now is 65.5 secs Computing kpt #: 120 total cpu time spent up to now is 66.0 secs Computing kpt #: 121 total cpu time spent up to now is 66.4 secs Computing kpt #: 122 total cpu time spent up to now is 66.9 secs Computing kpt #: 123 total cpu time spent up to now is 67.4 secs Computing kpt #: 124 total cpu time spent up to now is 67.9 secs Computing kpt #: 125 total cpu time spent up to now is 68.4 secs Computing kpt #: 126 total cpu time spent up to now is 68.8 secs Computing kpt #: 127 total cpu time spent up to now is 69.2 secs Computing kpt #: 128 total cpu time spent up to now is 69.7 secs Computing kpt #: 129 total cpu time spent up to now is 70.1 secs Computing kpt #: 130 total cpu time spent up to now is 70.6 secs Computing kpt #: 131 total cpu time spent up to now is 71.0 secs Computing kpt #: 132 total cpu time spent up to now is 71.4 secs Computing kpt #: 133 total cpu time spent up to now is 71.9 secs Computing kpt #: 134 total cpu time spent up to now is 72.3 secs Computing kpt #: 135 total cpu time spent up to now is 72.7 secs Computing kpt #: 136 total cpu time spent up to now is 73.2 secs Computing kpt #: 137 total cpu time spent up to now is 73.6 secs Computing kpt #: 138 total cpu time spent up to now is 74.0 secs Computing kpt #: 139 total cpu time spent up to now is 74.5 secs Computing kpt #: 140 total cpu time spent up to now is 74.9 secs Computing kpt #: 141 total cpu time spent up to now is 75.3 secs Computing kpt #: 142 total cpu time spent up to now is 75.8 secs Computing kpt #: 143 total cpu time spent up to now is 76.2 secs Computing kpt #: 144 total cpu time spent up to now is 76.6 secs Computing kpt #: 145 total cpu time spent up to now is 77.0 secs Computing kpt #: 146 total cpu time spent up to now is 77.4 secs Computing kpt #: 147 total cpu time spent up to now is 77.8 secs Computing kpt #: 148 total cpu time spent up to now is 78.2 secs Computing kpt #: 149 total cpu time spent up to now is 78.6 secs Computing kpt #: 150 total cpu time spent up to now is 79.1 secs Computing kpt #: 151 total cpu time spent up to now is 79.5 secs Computing kpt #: 152 total cpu time spent up to now is 79.9 secs Computing kpt #: 153 total cpu time spent up to now is 80.3 secs Computing kpt #: 154 total cpu time spent up to now is 80.7 secs Computing kpt #: 155 total cpu time spent up to now is 81.1 secs Computing kpt #: 156 total cpu time spent up to now is 81.6 secs Computing kpt #: 157 total cpu time spent up to now is 82.0 secs Computing kpt #: 158 total cpu time spent up to now is 82.4 secs Computing kpt #: 159 total cpu time spent up to now is 82.8 secs Computing kpt #: 160 total cpu time spent up to now is 83.3 secs Computing kpt #: 161 total cpu time spent up to now is 83.7 secs Computing kpt #: 162 total cpu time spent up to now is 84.1 secs Computing kpt #: 163 total cpu time spent up to now is 84.6 secs Computing kpt #: 164 total cpu time spent up to now is 85.0 secs Computing kpt #: 165 total cpu time spent up to now is 85.4 secs Computing kpt #: 166 total cpu time spent up to now is 85.9 secs Computing kpt #: 167 total cpu time spent up to now is 86.3 secs Computing kpt #: 168 total cpu time spent up to now is 86.8 secs Computing kpt #: 169 total cpu time spent up to now is 87.3 secs Computing kpt #: 170 total cpu time spent up to now is 87.8 secs Computing kpt #: 171 total cpu time spent up to now is 88.2 secs Computing kpt #: 172 total cpu time spent up to now is 88.7 secs Computing kpt #: 173 total cpu time spent up to now is 89.1 secs Computing kpt #: 174 total cpu time spent up to now is 89.6 secs Computing kpt #: 175 total cpu time spent up to now is 90.0 secs Computing kpt #: 176 total cpu time spent up to now is 90.5 secs Computing kpt #: 177 total cpu time spent up to now is 90.9 secs Computing kpt #: 178 total cpu time spent up to now is 91.3 secs Computing kpt #: 179 total cpu time spent up to now is 91.8 secs Computing kpt #: 180 total cpu time spent up to now is 92.3 secs Computing kpt #: 181 total cpu time spent up to now is 92.7 secs Computing kpt #: 182 total cpu time spent up to now is 93.1 secs Computing kpt #: 183 total cpu time spent up to now is 93.6 secs Computing kpt #: 184 total cpu time spent up to now is 94.0 secs Computing kpt #: 185 total cpu time spent up to now is 94.4 secs Computing kpt #: 186 total cpu time spent up to now is 94.9 secs Computing kpt #: 187 total cpu time spent up to now is 95.3 secs Computing kpt #: 188 total cpu time spent up to now is 95.7 secs Computing kpt #: 189 total cpu time spent up to now is 96.2 secs Computing kpt #: 190 total cpu time spent up to now is 96.6 secs Computing kpt #: 191 total cpu time spent up to now is 97.0 secs Computing kpt #: 192 total cpu time spent up to now is 97.4 secs Computing kpt #: 193 total cpu time spent up to now is 97.9 secs Computing kpt #: 194 total cpu time spent up to now is 98.3 secs Computing kpt #: 195 total cpu time spent up to now is 98.7 secs Computing kpt #: 196 total cpu time spent up to now is 99.2 secs Computing kpt #: 197 total cpu time spent up to now is 99.6 secs Computing kpt #: 198 total cpu time spent up to now is 100.0 secs Computing kpt #: 199 total cpu time spent up to now is 100.5 secs Computing kpt #: 200 total cpu time spent up to now is 100.9 secs Computing kpt #: 201 total cpu time spent up to now is 101.3 secs Computing kpt #: 202 total cpu time spent up to now is 101.7 secs Computing kpt #: 203 total cpu time spent up to now is 102.2 secs Computing kpt #: 204 total cpu time spent up to now is 102.6 secs Computing kpt #: 205 total cpu time spent up to now is 103.0 secs Computing kpt #: 206 total cpu time spent up to now is 103.5 secs Computing kpt #: 207 total cpu time spent up to now is 103.9 secs Computing kpt #: 208 total cpu time spent up to now is 104.3 secs Computing kpt #: 209 total cpu time spent up to now is 104.7 secs Computing kpt #: 210 total cpu time spent up to now is 105.1 secs Computing kpt #: 211 total cpu time spent up to now is 105.5 secs Computing kpt #: 212 total cpu time spent up to now is 105.9 secs Computing kpt #: 213 total cpu time spent up to now is 106.4 secs Computing kpt #: 214 total cpu time spent up to now is 106.8 secs Computing kpt #: 215 total cpu time spent up to now is 107.2 secs Computing kpt #: 216 total cpu time spent up to now is 107.6 secs Computing kpt #: 217 total cpu time spent up to now is 108.0 secs Computing kpt #: 218 total cpu time spent up to now is 108.5 secs Computing kpt #: 219 total cpu time spent up to now is 108.9 secs ethr = 2.50E-08, avg # of iterations = 24.5 total cpu time spent up to now is 108.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8471 -8.8471 -8.8471 -8.8471 -8.8458 -8.8458 -8.6608 -8.6608 -7.7097 -7.7097 -7.7005 -7.7005 -7.7005 -7.7005 -7.5521 -7.5521 -7.5521 -7.5521 -7.4014 -7.4014 -7.3902 -7.3902 -7.3902 -7.3902 -6.5434 -6.5434 -5.6535 -5.6535 -5.6532 -5.6532 -5.6532 -5.6532 2.2560 2.2560 2.2634 2.2634 2.2634 2.2634 3.1914 3.1914 k = 0.0000 0.0179-0.0000 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8470 -8.8470 -8.8470 -8.8470 -8.8457 -8.8457 -8.6609 -8.6609 -7.7097 -7.7097 -7.7006 -7.7006 -7.7004 -7.7004 -7.5523 -7.5523 -7.5521 -7.5521 -7.4018 -7.4018 -7.3908 -7.3908 -7.3903 -7.3903 -6.5420 -6.5420 -5.6538 -5.6538 -5.6533 -5.6533 -5.6532 -5.6532 2.2568 2.2568 2.2641 2.2641 2.2644 2.2644 3.1913 3.1913 k = 0.0000 0.0357-0.0000 ( 6023 PWs) bands (ev): -24.6811 -24.6811 -24.6358 -24.6358 -24.6357 -24.6357 -24.6357 -24.6357 -8.8468 -8.8468 -8.8466 -8.8466 -8.8453 -8.8453 -8.6613 -8.6613 -7.7097 -7.7097 -7.7008 -7.7008 -7.7002 -7.7002 -7.5529 -7.5529 -7.5518 -7.5518 -7.4031 -7.4031 -7.3925 -7.3925 -7.3908 -7.3908 -6.5379 -6.5379 -5.6550 -5.6550 -5.6531 -5.6531 -5.6529 -5.6529 2.2592 2.2592 2.2661 2.2661 2.2672 2.2672 3.1910 3.1910 k = 0.0000 0.0536-0.0000 ( 6007 PWs) bands (ev): -24.6809 -24.6809 -24.6360 -24.6360 -24.6357 -24.6357 -24.6357 -24.6357 -8.8464 -8.8464 -8.8459 -8.8459 -8.8447 -8.8447 -8.6619 -8.6619 -7.7098 -7.7098 -7.7011 -7.7011 -7.6999 -7.6999 -7.5538 -7.5538 -7.5514 -7.5514 -7.4057 -7.4057 -7.3949 -7.3949 -7.3917 -7.3917 -6.5311 -6.5311 -5.6572 -5.6572 -5.6527 -5.6527 -5.6525 -5.6525 2.2629 2.2629 2.2695 2.2695 2.2722 2.2722 3.1901 3.1901 k = 0.0000 0.0714-0.0000 ( 5999 PWs) bands (ev): -24.6806 -24.6806 -24.6362 -24.6362 -24.6357 -24.6357 -24.6356 -24.6356 -8.8458 -8.8458 -8.8452 -8.8452 -8.8437 -8.8437 -8.6628 -8.6628 -7.7101 -7.7101 -7.7014 -7.7014 -7.6994 -7.6994 -7.5552 -7.5552 -7.5508 -7.5508 -7.4099 -7.4099 -7.3975 -7.3975 -7.3929 -7.3929 -6.5219 -6.5219 -5.6601 -5.6601 -5.6523 -5.6523 -5.6521 -5.6521 2.2680 2.2680 2.2743 2.2743 2.2792 2.2792 3.1886 3.1887 k = 0.0000 0.0893-0.0000 ( 5979 PWs) bands (ev): -24.6803 -24.6803 -24.6365 -24.6365 -24.6356 -24.6356 -24.6356 -24.6356 -8.8451 -8.8451 -8.8443 -8.8443 -8.8423 -8.8423 -8.6638 -8.6638 -7.7105 -7.7105 -7.7017 -7.7017 -7.6988 -7.6988 -7.5569 -7.5569 -7.5500 -7.5500 -7.4158 -7.4158 -7.4001 -7.4001 -7.3944 -7.3944 -6.5103 -6.5103 -5.6640 -5.6640 -5.6516 -5.6516 -5.6514 -5.6514 2.2742 2.2742 2.2803 2.2803 2.2885 2.2885 3.1865 3.1865 k = 0.0000 0.1071-0.0000 ( 5983 PWs) bands (ev): -24.6799 -24.6799 -24.6369 -24.6369 -24.6356 -24.6356 -24.6356 -24.6356 -8.8443 -8.8443 -8.8434 -8.8434 -8.8406 -8.8406 -8.6652 -8.6652 -7.7113 -7.7113 -7.7018 -7.7018 -7.6981 -7.6981 -7.5589 -7.5589 -7.5491 -7.5491 -7.4232 -7.4232 -7.4026 -7.4026 -7.3963 -7.3963 -6.4965 -6.4965 -5.6687 -5.6687 -5.6509 -5.6509 -5.6507 -5.6507 2.2815 2.2815 2.2877 2.2877 2.2998 2.2998 3.1835 3.1835 k = 0.0000 0.1250-0.0000 ( 5983 PWs) bands (ev): -24.6794 -24.6794 -24.6374 -24.6374 -24.6356 -24.6356 -24.6356 -24.6356 -8.8434 -8.8434 -8.8422 -8.8422 -8.8385 -8.8385 -8.6668 -8.6668 -7.7125 -7.7125 -7.7017 -7.7017 -7.6972 -7.6972 -7.5613 -7.5613 -7.5480 -7.5480 -7.4317 -7.4317 -7.4053 -7.4053 -7.3985 -7.3985 -6.4809 -6.4809 -5.6743 -5.6743 -5.6501 -5.6501 -5.6499 -5.6499 2.2898 2.2898 2.2963 2.2963 2.3132 2.3132 3.1798 3.1798 k = 0.0000 0.1429-0.0000 ( 5991 PWs) bands (ev): -24.6789 -24.6789 -24.6379 -24.6379 -24.6356 -24.6356 -24.6356 -24.6356 -8.8424 -8.8424 -8.8410 -8.8410 -8.8361 -8.8361 -8.6686 -8.6686 -7.7140 -7.7140 -7.7015 -7.7015 -7.6964 -7.6964 -7.5641 -7.5641 -7.5468 -7.5468 -7.4411 -7.4411 -7.4082 -7.4082 -7.4009 -7.4009 -6.4633 -6.4633 -5.6807 -5.6807 -5.6493 -5.6493 -5.6490 -5.6490 2.2991 2.2991 2.3061 2.3061 2.3285 2.3285 3.1753 3.1753 k = 0.0000 0.1607-0.0000 ( 5995 PWs) bands (ev): -24.6783 -24.6783 -24.6385 -24.6385 -24.6356 -24.6356 -24.6356 -24.6356 -8.8413 -8.8413 -8.8397 -8.8397 -8.8334 -8.8334 -8.6706 -8.6706 -7.7158 -7.7158 -7.7010 -7.7010 -7.6954 -7.6954 -7.5672 -7.5672 -7.5454 -7.5454 -7.4509 -7.4509 -7.4114 -7.4114 -7.4037 -7.4037 -6.4443 -6.4443 -5.6880 -5.6880 -5.6483 -5.6483 -5.6480 -5.6480 2.3093 2.3093 2.3170 2.3170 2.3458 2.3458 3.1702 3.1702 k = 0.0000 0.1786-0.0000 ( 5979 PWs) bands (ev): -24.6777 -24.6777 -24.6391 -24.6391 -24.6356 -24.6356 -24.6356 -24.6356 -8.8401 -8.8401 -8.8382 -8.8382 -8.8305 -8.8305 -8.6729 -8.6729 -7.7178 -7.7178 -7.7003 -7.7003 -7.6945 -7.6945 -7.5705 -7.5705 -7.5438 -7.5438 -7.4608 -7.4608 -7.4148 -7.4148 -7.4066 -7.4066 -6.4238 -6.4238 -5.6962 -5.6962 -5.6472 -5.6472 -5.6469 -5.6469 2.3205 2.3205 2.3290 2.3290 2.3651 2.3651 3.1645 3.1645 k = 0.0000 0.1964-0.0000 ( 5983 PWs) bands (ev): -24.6770 -24.6770 -24.6398 -24.6398 -24.6356 -24.6356 -24.6356 -24.6356 -8.8388 -8.8388 -8.8367 -8.8367 -8.8272 -8.8272 -8.6754 -8.6754 -7.7200 -7.7200 -7.6996 -7.6996 -7.6936 -7.6936 -7.5741 -7.5741 -7.5420 -7.5420 -7.4708 -7.4708 -7.4185 -7.4185 -7.4099 -7.4099 -6.4021 -6.4021 -5.7052 -5.7052 -5.6462 -5.6462 -5.6458 -5.6458 2.3324 2.3324 2.3418 2.3418 2.3860 2.3860 3.1582 3.1582 k = 0.0000 0.2143-0.0000 ( 5983 PWs) bands (ev): -24.6762 -24.6762 -24.6406 -24.6406 -24.6356 -24.6356 -24.6356 -24.6356 -8.8374 -8.8374 -8.8351 -8.8351 -8.8237 -8.8237 -8.6782 -8.6782 -7.7222 -7.7222 -7.6989 -7.6989 -7.6928 -7.6928 -7.5779 -7.5779 -7.5400 -7.5400 -7.4805 -7.4805 -7.4226 -7.4226 -7.4133 -7.4133 -6.3795 -6.3795 -5.7151 -5.7151 -5.6450 -5.6450 -5.6446 -5.6446 2.3450 2.3450 2.3554 2.3554 2.4088 2.4088 3.1514 3.1515 k = 0.0000 0.2321-0.0000 ( 5979 PWs) bands (ev): -24.6754 -24.6754 -24.6414 -24.6414 -24.6356 -24.6356 -24.6356 -24.6356 -8.8360 -8.8360 -8.8335 -8.8335 -8.8200 -8.8200 -8.6811 -8.6811 -7.7246 -7.7246 -7.6982 -7.6982 -7.6920 -7.6920 -7.5820 -7.5820 -7.5379 -7.5379 -7.4897 -7.4897 -7.4268 -7.4268 -7.4169 -7.4169 -6.3560 -6.3560 -5.7258 -5.7258 -5.6438 -5.6438 -5.6434 -5.6434 2.3583 2.3583 2.3697 2.3697 2.4332 2.4332 3.1443 3.1443 k = 0.0000 0.2500-0.0000 ( 5995 PWs) bands (ev): -24.6745 -24.6745 -24.6423 -24.6423 -24.6356 -24.6356 -24.6356 -24.6356 -8.8345 -8.8345 -8.8319 -8.8319 -8.8160 -8.8160 -8.6843 -8.6843 -7.7269 -7.7269 -7.6978 -7.6978 -7.6911 -7.6911 -7.5863 -7.5863 -7.5357 -7.5357 -7.4981 -7.4981 -7.4314 -7.4314 -7.4208 -7.4208 -6.3319 -6.3319 -5.7375 -5.7375 -5.6427 -5.6427 -5.6422 -5.6422 2.3720 2.3720 2.3844 2.3844 2.4592 2.4592 3.1367 3.1367 k = 0.0000 0.2679-0.0000 ( 5982 PWs) bands (ev): -24.6736 -24.6736 -24.6432 -24.6432 -24.6356 -24.6356 -24.6356 -24.6356 -8.8330 -8.8330 -8.8303 -8.8303 -8.8119 -8.8119 -8.6877 -8.6877 -7.7291 -7.7291 -7.6979 -7.6979 -7.6901 -7.6901 -7.5908 -7.5908 -7.5333 -7.5333 -7.5056 -7.5056 -7.4362 -7.4362 -7.4247 -7.4247 -6.3072 -6.3072 -5.7499 -5.7499 -5.6415 -5.6415 -5.6410 -5.6410 2.3862 2.3862 2.3995 2.3995 2.4867 2.4867 3.1289 3.1289 k = 0.0000 0.2857-0.0000 ( 5974 PWs) bands (ev): -24.6726 -24.6726 -24.6442 -24.6442 -24.6356 -24.6356 -24.6356 -24.6356 -8.8315 -8.8315 -8.8287 -8.8287 -8.8075 -8.8075 -8.6913 -8.6913 -7.7313 -7.7313 -7.6986 -7.6986 -7.6886 -7.6886 -7.5953 -7.5953 -7.5308 -7.5308 -7.5119 -7.5119 -7.4412 -7.4412 -7.4288 -7.4288 -6.2821 -6.2821 -5.7632 -5.7632 -5.6403 -5.6403 -5.6398 -5.6398 2.4006 2.4006 2.4147 2.4147 2.5157 2.5157 3.1209 3.1209 k = 0.0000 0.3036-0.0000 ( 5974 PWs) bands (ev): -24.6716 -24.6716 -24.6452 -24.6452 -24.6356 -24.6356 -24.6356 -24.6356 -8.8300 -8.8300 -8.8272 -8.8272 -8.8030 -8.8030 -8.6951 -8.6951 -7.7333 -7.7333 -7.7000 -7.7000 -7.6869 -7.6869 -7.6000 -7.6000 -7.5284 -7.5284 -7.5167 -7.5167 -7.4464 -7.4464 -7.4331 -7.4331 -6.2567 -6.2567 -5.7774 -5.7774 -5.6391 -5.6391 -5.6386 -5.6386 2.4151 2.4151 2.4298 2.4298 2.5459 2.5459 3.1129 3.1129 k = 0.0000 0.3214-0.0000 ( 5974 PWs) bands (ev): -24.6705 -24.6705 -24.6463 -24.6463 -24.6356 -24.6356 -24.6356 -24.6356 -8.8286 -8.8286 -8.8257 -8.8257 -8.7983 -8.7983 -8.6990 -8.6990 -7.7352 -7.7352 -7.7020 -7.7020 -7.6848 -7.6848 -7.6048 -7.6048 -7.5268 -7.5268 -7.5193 -7.5193 -7.4518 -7.4518 -7.4375 -7.4375 -6.2311 -6.2311 -5.7924 -5.7924 -5.6380 -5.6380 -5.6375 -5.6375 2.4296 2.4296 2.4446 2.4446 2.5773 2.5773 3.1049 3.1049 k = 0.0000 0.3393-0.0000 ( 5958 PWs) bands (ev): -24.6694 -24.6694 -24.6474 -24.6474 -24.6356 -24.6356 -24.6355 -24.6355 -8.8271 -8.8271 -8.8244 -8.8244 -8.7934 -8.7934 -8.7032 -8.7032 -7.7367 -7.7367 -7.7046 -7.7046 -7.6825 -7.6825 -7.6096 -7.6096 -7.5270 -7.5270 -7.5187 -7.5187 -7.4573 -7.4573 -7.4419 -7.4419 -6.2054 -6.2054 -5.8081 -5.8081 -5.6369 -5.6369 -5.6364 -5.6364 2.4438 2.4438 2.4589 2.4589 2.6098 2.6098 3.0971 3.0971 k = 0.0000 0.3571-0.0000 ( 5966 PWs) bands (ev): -24.6682 -24.6682 -24.6485 -24.6485 -24.6356 -24.6356 -24.6355 -24.6355 -8.8258 -8.8258 -8.8231 -8.8231 -8.7885 -8.7885 -8.7075 -8.7075 -7.7380 -7.7380 -7.7077 -7.7077 -7.6800 -7.6800 -7.6145 -7.6145 -7.5278 -7.5278 -7.5161 -7.5161 -7.4629 -7.4629 -7.4466 -7.4466 -6.1798 -6.1798 -5.8247 -5.8247 -5.6359 -5.6359 -5.6355 -5.6355 2.4576 2.4576 2.4725 2.4725 2.6433 2.6433 3.0897 3.0897 k = 0.0000 0.3750-0.0000 ( 5970 PWs) bands (ev): -24.6671 -24.6671 -24.6497 -24.6497 -24.6356 -24.6356 -24.6356 -24.6356 -8.8245 -8.8245 -8.8220 -8.8220 -8.7834 -8.7834 -8.7120 -8.7120 -7.7390 -7.7390 -7.7111 -7.7111 -7.6773 -7.6773 -7.6194 -7.6194 -7.5279 -7.5279 -7.5129 -7.5129 -7.4686 -7.4686 -7.4512 -7.4512 -6.1543 -6.1543 -5.8421 -5.8421 -5.6350 -5.6350 -5.6346 -5.6346 2.4707 2.4707 2.4851 2.4851 2.6776 2.6776 3.0827 3.0827 k = 0.0000 0.3929-0.0000 ( 5970 PWs) bands (ev): -24.6659 -24.6659 -24.6509 -24.6509 -24.6356 -24.6356 -24.6355 -24.6355 -8.8233 -8.8233 -8.8211 -8.8211 -8.7783 -8.7783 -8.7166 -8.7166 -7.7396 -7.7396 -7.7147 -7.7147 -7.6743 -7.6743 -7.6243 -7.6243 -7.5271 -7.5271 -7.5093 -7.5093 -7.4742 -7.4742 -7.4559 -7.4559 -6.1290 -6.1290 -5.8603 -5.8603 -5.6342 -5.6342 -5.6338 -5.6338 2.4830 2.4830 2.4964 2.4964 2.7127 2.7127 3.0765 3.0765 k = 0.0000 0.4107-0.0000 ( 5970 PWs) bands (ev): -24.6647 -24.6647 -24.6521 -24.6521 -24.6356 -24.6356 -24.6356 -24.6356 -8.8222 -8.8222 -8.8203 -8.8203 -8.7730 -8.7730 -8.7214 -8.7214 -7.7398 -7.7398 -7.7184 -7.7184 -7.6711 -7.6711 -7.6291 -7.6291 -7.5255 -7.5255 -7.5057 -7.5057 -7.4799 -7.4799 -7.4606 -7.4606 -6.1039 -6.1039 -5.8793 -5.8793 -5.6335 -5.6335 -5.6332 -5.6332 2.4942 2.4942 2.5062 2.5062 2.7483 2.7483 3.0712 3.0712 k = 0.0000 0.4286-0.0000 ( 5970 PWs) bands (ev): -24.6634 -24.6634 -24.6533 -24.6533 -24.6356 -24.6356 -24.6356 -24.6356 -8.8213 -8.8213 -8.8197 -8.8197 -8.7678 -8.7678 -8.7262 -8.7262 -7.7396 -7.7396 -7.7220 -7.7220 -7.6677 -7.6677 -7.6339 -7.6339 -7.5231 -7.5231 -7.5019 -7.5019 -7.4853 -7.4853 -7.4653 -7.4653 -6.0791 -6.0791 -5.8989 -5.8989 -5.6329 -5.6329 -5.6326 -5.6326 2.5041 2.5041 2.5143 2.5143 2.7845 2.7845 3.0669 3.0669 k = 0.0000 0.4464-0.0000 ( 5974 PWs) bands (ev): -24.6622 -24.6622 -24.6546 -24.6546 -24.6356 -24.6356 -24.6356 -24.6356 -8.8204 -8.8204 -8.8192 -8.8192 -8.7625 -8.7625 -8.7312 -8.7312 -7.7389 -7.7389 -7.7255 -7.7255 -7.6641 -7.6641 -7.6387 -7.6387 -7.5200 -7.5200 -7.4986 -7.4986 -7.4901 -7.4901 -7.4699 -7.4699 -6.0548 -6.0548 -5.9193 -5.9193 -5.6324 -5.6324 -5.6322 -5.6322 2.5124 2.5124 2.5205 2.5205 2.8210 2.8210 3.0394 3.0394 k = 0.0000 0.4643-0.0000 ( 5950 PWs) bands (ev): -24.6609 -24.6609 -24.6558 -24.6558 -24.6355 -24.6355 -24.6355 -24.6355 -8.8198 -8.8198 -8.8189 -8.8189 -8.7572 -8.7572 -8.7363 -8.7363 -7.7377 -7.7377 -7.7287 -7.7287 -7.6602 -7.6602 -7.6432 -7.6432 -7.5162 -7.5162 -7.4986 -7.4986 -7.4911 -7.4911 -7.4745 -7.4745 -6.0308 -6.0308 -5.9404 -5.9404 -5.6320 -5.6320 -5.6319 -5.6319 2.5190 2.5190 2.5246 2.5246 2.8577 2.8577 3.0038 3.0038 k = 0.0000 0.4821-0.0000 ( 5942 PWs) bands (ev): -24.6596 -24.6596 -24.6571 -24.6571 -24.6355 -24.6355 -24.6355 -24.6355 -8.8193 -8.8193 -8.8189 -8.8189 -8.7519 -8.7519 -8.7414 -8.7414 -7.7361 -7.7361 -7.7315 -7.7315 -7.6562 -7.6562 -7.6477 -7.6477 -7.5120 -7.5120 -7.5028 -7.5028 -7.4878 -7.4878 -7.4791 -7.4791 -6.0073 -6.0073 -5.9621 -5.9621 -5.6317 -5.6317 -5.6316 -5.6316 2.5237 2.5237 2.5266 2.5266 2.8946 2.8946 2.9677 2.9677 k = 0.0000 0.5000-0.0000 ( 5942 PWs) bands (ev): -24.6584 -24.6584 -24.6584 -24.6584 -24.6355 -24.6355 -24.6355 -24.6355 -8.8190 -8.8190 -8.8190 -8.8190 -8.7467 -8.7467 -8.7467 -8.7467 -7.7340 -7.7340 -7.7340 -7.7340 -7.6520 -7.6520 -7.6520 -7.6520 -7.5075 -7.5075 -7.5075 -7.5075 -7.4836 -7.4836 -7.4836 -7.4836 -5.9844 -5.9844 -5.9844 -5.9844 -5.6316 -5.6316 -5.6316 -5.6316 2.5262 2.5262 2.5262 2.5262 2.9313 2.9313 2.9313 2.9313 k = 0.0000 0.5000-0.0000 ( 5942 PWs) bands (ev): -24.6584 -24.6584 -24.6584 -24.6584 -24.6355 -24.6355 -24.6355 -24.6355 -8.8190 -8.8190 -8.8190 -8.8190 -8.7467 -8.7467 -8.7467 -8.7467 -7.7340 -7.7340 -7.7340 -7.7340 -7.6520 -7.6520 -7.6520 -7.6520 -7.5075 -7.5075 -7.5075 -7.5075 -7.4836 -7.4836 -7.4836 -7.4836 -5.9844 -5.9844 -5.9844 -5.9844 -5.6316 -5.6316 -5.6316 -5.6316 2.5262 2.5262 2.5262 2.5262 2.9313 2.9313 2.9313 2.9313 k = 0.0179 0.5000-0.0000 ( 5942 PWs) bands (ev): -24.6583 -24.6583 -24.6583 -24.6583 -24.6355 -24.6355 -24.6355 -24.6355 -8.8190 -8.8190 -8.8190 -8.8190 -8.7468 -8.7468 -8.7468 -8.7468 -7.7341 -7.7341 -7.7341 -7.7341 -7.6520 -7.6520 -7.6520 -7.6520 -7.5073 -7.5073 -7.5073 -7.5073 -7.4836 -7.4836 -7.4836 -7.4836 -5.9841 -5.9841 -5.9841 -5.9841 -5.6319 -5.6319 -5.6319 -5.6319 2.5269 2.5269 2.5269 2.5269 2.9316 2.9316 2.9316 2.9316 k = 0.0357 0.5000-0.0000 ( 5960 PWs) bands (ev): -24.6583 -24.6583 -24.6583 -24.6583 -24.6356 -24.6356 -24.6356 -24.6356 -8.8190 -8.8190 -8.8190 -8.8190 -8.7472 -8.7472 -8.7472 -8.7472 -7.7344 -7.7344 -7.7344 -7.7344 -7.6521 -7.6521 -7.6521 -7.6521 -7.5067 -7.5067 -7.5067 -7.5067 -7.4836 -7.4836 -7.4836 -7.4836 -5.9834 -5.9834 -5.9834 -5.9834 -5.6328 -5.6328 -5.6328 -5.6328 2.5289 2.5289 2.5289 2.5289 2.9325 2.9325 2.9325 2.9325 k = 0.0536 0.5000-0.0000 ( 5966 PWs) bands (ev): -24.6582 -24.6582 -24.6582 -24.6582 -24.6357 -24.6357 -24.6357 -24.6357 -8.8189 -8.8189 -8.8189 -8.8189 -8.7478 -8.7478 -8.7478 -8.7478 -7.7349 -7.7349 -7.7349 -7.7349 -7.6521 -7.6521 -7.6521 -7.6521 -7.5057 -7.5057 -7.5057 -7.5057 -7.4836 -7.4836 -7.4836 -7.4836 -5.9820 -5.9820 -5.9820 -5.9820 -5.6342 -5.6342 -5.6342 -5.6342 2.5323 2.5323 2.5323 2.5323 2.9341 2.9341 2.9341 2.9341 k = 0.0714 0.5000-0.0000 ( 5972 PWs) bands (ev): -24.6581 -24.6581 -24.6581 -24.6581 -24.6358 -24.6358 -24.6358 -24.6358 -8.8188 -8.8188 -8.8188 -8.8188 -8.7487 -8.7487 -8.7487 -8.7487 -7.7355 -7.7355 -7.7355 -7.7355 -7.6522 -7.6522 -7.6522 -7.6522 -7.5043 -7.5043 -7.5043 -7.5043 -7.4836 -7.4836 -7.4836 -7.4836 -5.9802 -5.9802 -5.9802 -5.9802 -5.6362 -5.6362 -5.6362 -5.6362 2.5371 2.5371 2.5371 2.5371 2.9363 2.9363 2.9363 2.9363 k = 0.0893 0.5000-0.0000 ( 5972 PWs) bands (ev): -24.6579 -24.6579 -24.6579 -24.6579 -24.6360 -24.6360 -24.6360 -24.6360 -8.8187 -8.8187 -8.8187 -8.8187 -8.7498 -8.7498 -8.7498 -8.7498 -7.7363 -7.7363 -7.7363 -7.7363 -7.6524 -7.6524 -7.6524 -7.6524 -7.5026 -7.5026 -7.5026 -7.5026 -7.4836 -7.4836 -7.4836 -7.4836 -5.9778 -5.9778 -5.9778 -5.9778 -5.6387 -5.6387 -5.6387 -5.6387 2.5432 2.5432 2.5432 2.5432 2.9390 2.9390 2.9390 2.9390 k = 0.1071 0.5000-0.0000 ( 5976 PWs) bands (ev): -24.6577 -24.6577 -24.6577 -24.6577 -24.6362 -24.6362 -24.6362 -24.6362 -8.8186 -8.8186 -8.8186 -8.8186 -8.7511 -8.7511 -8.7511 -8.7511 -7.7371 -7.7371 -7.7371 -7.7371 -7.6527 -7.6527 -7.6527 -7.6527 -7.5006 -7.5006 -7.5006 -7.5006 -7.4836 -7.4836 -7.4836 -7.4836 -5.9749 -5.9749 -5.9749 -5.9749 -5.6417 -5.6417 -5.6417 -5.6417 2.5506 2.5506 2.5506 2.5506 2.9423 2.9423 2.9423 2.9423 k = 0.1250 0.5000-0.0000 ( 5980 PWs) bands (ev): -24.6575 -24.6575 -24.6575 -24.6575 -24.6364 -24.6364 -24.6364 -24.6364 -8.8184 -8.8184 -8.8184 -8.8184 -8.7526 -8.7526 -8.7526 -8.7526 -7.7379 -7.7379 -7.7379 -7.7379 -7.6531 -7.6531 -7.6531 -7.6531 -7.4985 -7.4985 -7.4985 -7.4985 -7.4834 -7.4834 -7.4834 -7.4834 -5.9715 -5.9715 -5.9715 -5.9715 -5.6452 -5.6452 -5.6452 -5.6452 2.5593 2.5593 2.5593 2.5593 2.9461 2.9461 2.9461 2.9461 k = 0.1429 0.5000-0.0000 ( 5976 PWs) bands (ev): -24.6572 -24.6572 -24.6572 -24.6572 -24.6367 -24.6367 -24.6367 -24.6367 -8.8182 -8.8182 -8.8182 -8.8182 -8.7543 -8.7543 -8.7543 -8.7543 -7.7388 -7.7388 -7.7388 -7.7388 -7.6536 -7.6536 -7.6536 -7.6536 -7.4961 -7.4961 -7.4961 -7.4961 -7.4831 -7.4831 -7.4831 -7.4831 -5.9675 -5.9675 -5.9675 -5.9675 -5.6493 -5.6493 -5.6493 -5.6493 2.5692 2.5692 2.5692 2.5692 2.9503 2.9503 2.9503 2.9503 k = 0.1607 0.5000-0.0000 ( 5974 PWs) bands (ev): -24.6569 -24.6569 -24.6569 -24.6569 -24.6370 -24.6370 -24.6370 -24.6370 -8.8179 -8.8179 -8.8179 -8.8179 -8.7562 -8.7562 -8.7562 -8.7562 -7.7396 -7.7396 -7.7396 -7.7396 -7.6543 -7.6543 -7.6543 -7.6543 -7.4938 -7.4938 -7.4938 -7.4938 -7.4825 -7.4825 -7.4825 -7.4825 -5.9631 -5.9631 -5.9631 -5.9631 -5.6539 -5.6539 -5.6539 -5.6539 2.5803 2.5803 2.5803 2.5803 2.9548 2.9548 2.9548 2.9548 k = 0.1786 0.5000-0.0000 ( 5976 PWs) bands (ev): -24.6566 -24.6566 -24.6566 -24.6566 -24.6373 -24.6373 -24.6373 -24.6373 -8.8177 -8.8177 -8.8177 -8.8177 -8.7583 -8.7583 -8.7583 -8.7583 -7.7403 -7.7403 -7.7403 -7.7403 -7.6552 -7.6552 -7.6552 -7.6552 -7.4915 -7.4915 -7.4915 -7.4915 -7.4817 -7.4817 -7.4817 -7.4817 -5.9582 -5.9582 -5.9582 -5.9582 -5.6590 -5.6590 -5.6590 -5.6590 2.5925 2.5925 2.5925 2.5925 2.9597 2.9597 2.9597 2.9597 k = 0.1964 0.5000-0.0000 ( 5978 PWs) bands (ev): -24.6562 -24.6562 -24.6562 -24.6562 -24.6377 -24.6377 -24.6377 -24.6377 -8.8173 -8.8173 -8.8173 -8.8173 -8.7604 -8.7604 -8.7604 -8.7604 -7.7408 -7.7408 -7.7408 -7.7408 -7.6563 -7.6563 -7.6563 -7.6563 -7.4895 -7.4895 -7.4895 -7.4895 -7.4805 -7.4805 -7.4805 -7.4805 -5.9529 -5.9529 -5.9529 -5.9529 -5.6645 -5.6645 -5.6645 -5.6645 2.6058 2.6058 2.6058 2.6058 2.9647 2.9647 2.9647 2.9647 k = 0.2143 0.5000-0.0000 ( 5978 PWs) bands (ev): -24.6558 -24.6558 -24.6558 -24.6558 -24.6380 -24.6380 -24.6380 -24.6380 -8.8170 -8.8170 -8.8170 -8.8170 -8.7628 -8.7628 -8.7628 -8.7628 -7.7412 -7.7412 -7.7412 -7.7412 -7.6578 -7.6578 -7.6578 -7.6578 -7.4876 -7.4876 -7.4876 -7.4876 -7.4789 -7.4789 -7.4789 -7.4789 -5.9471 -5.9471 -5.9471 -5.9471 -5.6705 -5.6705 -5.6705 -5.6705 2.6202 2.6202 2.6202 2.6202 2.9699 2.9699 2.9699 2.9699 k = 0.2321 0.5000-0.0000 ( 5990 PWs) bands (ev): -24.6554 -24.6554 -24.6554 -24.6554 -24.6385 -24.6385 -24.6385 -24.6385 -8.8165 -8.8165 -8.8165 -8.8165 -8.7652 -8.7652 -8.7652 -8.7652 -7.7414 -7.7414 -7.7414 -7.7414 -7.6595 -7.6595 -7.6595 -7.6595 -7.4860 -7.4860 -7.4860 -7.4860 -7.4770 -7.4770 -7.4770 -7.4770 -5.9408 -5.9408 -5.9408 -5.9408 -5.6770 -5.6770 -5.6770 -5.6770 2.6354 2.6354 2.6354 2.6354 2.9751 2.9751 2.9751 2.9751 k = 0.2500 0.5000-0.0000 ( 5984 PWs) bands (ev): -24.6550 -24.6550 -24.6550 -24.6550 -24.6389 -24.6389 -24.6389 -24.6389 -8.8161 -8.8161 -8.8161 -8.8161 -8.7676 -8.7676 -8.7676 -8.7676 -7.7414 -7.7414 -7.7414 -7.7414 -7.6615 -7.6615 -7.6615 -7.6615 -7.4845 -7.4845 -7.4845 -7.4845 -7.4749 -7.4749 -7.4749 -7.4749 -5.9342 -5.9342 -5.9342 -5.9342 -5.6839 -5.6839 -5.6839 -5.6839 2.6517 2.6517 2.6517 2.6517 2.9802 2.9802 2.9802 2.9802 k = 0.2679 0.5000-0.0000 ( 6004 PWs) bands (ev): -24.6545 -24.6545 -24.6545 -24.6545 -24.6394 -24.6394 -24.6394 -24.6394 -8.8155 -8.8155 -8.8155 -8.8155 -8.7702 -8.7702 -8.7702 -8.7702 -7.7411 -7.7411 -7.7411 -7.7411 -7.6638 -7.6638 -7.6638 -7.6638 -7.4830 -7.4830 -7.4830 -7.4830 -7.4727 -7.4727 -7.4727 -7.4727 -5.9271 -5.9271 -5.9271 -5.9271 -5.6912 -5.6912 -5.6912 -5.6912 2.6686 2.6686 2.6686 2.6686 2.9850 2.9850 2.9850 2.9850 k = 0.2857 0.5000-0.0000 ( 6004 PWs) bands (ev): -24.6540 -24.6540 -24.6540 -24.6540 -24.6398 -24.6398 -24.6398 -24.6398 -8.8149 -8.8149 -8.8149 -8.8149 -8.7727 -8.7727 -8.7727 -8.7727 -7.7405 -7.7405 -7.7405 -7.7405 -7.6663 -7.6663 -7.6663 -7.6663 -7.4816 -7.4816 -7.4816 -7.4816 -7.4705 -7.4705 -7.4705 -7.4705 -5.9197 -5.9197 -5.9197 -5.9197 -5.6988 -5.6988 -5.6988 -5.6988 2.6864 2.6864 2.6864 2.6864 2.9894 2.9894 2.9894 2.9894 k = 0.3036 0.5000-0.0000 ( 6010 PWs) bands (ev): -24.6535 -24.6535 -24.6535 -24.6535 -24.6404 -24.6404 -24.6404 -24.6404 -8.8143 -8.8143 -8.8143 -8.8143 -8.7753 -8.7753 -8.7753 -8.7753 -7.7396 -7.7396 -7.7396 -7.7396 -7.6692 -7.6692 -7.6692 -7.6692 -7.4800 -7.4800 -7.4800 -7.4800 -7.4685 -7.4685 -7.4685 -7.4685 -5.9120 -5.9120 -5.9120 -5.9120 -5.7068 -5.7068 -5.7068 -5.7068 2.7048 2.7048 2.7048 2.7048 2.9933 2.9933 2.9933 2.9933 k = 0.3214 0.5000-0.0000 ( 6010 PWs) bands (ev): -24.6530 -24.6530 -24.6530 -24.6530 -24.6409 -24.6409 -24.6409 -24.6409 -8.8135 -8.8135 -8.8135 -8.8135 -8.7779 -8.7779 -8.7779 -8.7779 -7.7385 -7.7385 -7.7385 -7.7385 -7.6723 -7.6723 -7.6723 -7.6723 -7.4784 -7.4784 -7.4784 -7.4784 -7.4666 -7.4666 -7.4666 -7.4666 -5.9038 -5.9038 -5.9038 -5.9038 -5.7151 -5.7151 -5.7151 -5.7151 2.7238 2.7238 2.7238 2.7238 2.9964 2.9964 2.9964 2.9964 k = 0.3393 0.5000-0.0000 ( 6004 PWs) bands (ev): -24.6524 -24.6524 -24.6524 -24.6524 -24.6414 -24.6414 -24.6414 -24.6414 -8.8127 -8.8127 -8.8127 -8.8127 -8.7805 -8.7805 -8.7805 -8.7805 -7.7370 -7.7370 -7.7370 -7.7370 -7.6757 -7.6757 -7.6757 -7.6757 -7.4768 -7.4768 -7.4768 -7.4768 -7.4649 -7.4649 -7.4649 -7.4649 -5.8953 -5.8953 -5.8953 -5.8953 -5.7237 -5.7237 -5.7237 -5.7237 2.7434 2.7434 2.7434 2.7434 2.9985 2.9985 2.9985 2.9985 k = 0.3571 0.5000-0.0000 ( 5996 PWs) bands (ev): -24.6518 -24.6518 -24.6518 -24.6518 -24.6420 -24.6420 -24.6420 -24.6420 -8.8118 -8.8118 -8.8118 -8.8118 -8.7830 -8.7830 -8.7830 -8.7830 -7.7352 -7.7352 -7.7352 -7.7352 -7.6792 -7.6792 -7.6792 -7.6792 -7.4751 -7.4751 -7.4751 -7.4751 -7.4634 -7.4634 -7.4634 -7.4634 -5.8866 -5.8866 -5.8866 -5.8866 -5.7326 -5.7326 -5.7326 -5.7326 2.7633 2.7633 2.7633 2.7633 2.9992 2.9992 2.9992 2.9992 k = 0.3750 0.5000-0.0000 ( 6000 PWs) bands (ev): -24.6512 -24.6512 -24.6512 -24.6512 -24.6426 -24.6426 -24.6426 -24.6426 -8.8107 -8.8107 -8.8107 -8.8107 -8.7855 -8.7855 -8.7855 -8.7855 -7.7331 -7.7331 -7.7331 -7.7331 -7.6829 -7.6829 -7.6829 -7.6829 -7.4735 -7.4735 -7.4735 -7.4735 -7.4622 -7.4622 -7.4622 -7.4622 -5.8776 -5.8776 -5.8776 -5.8776 -5.7417 -5.7417 -5.7417 -5.7417 2.7835 2.7835 2.7835 2.7835 2.9981 2.9981 2.9981 2.9981 k = 0.3929 0.5000-0.0000 ( 5998 PWs) bands (ev): -24.6507 -24.6507 -24.6507 -24.6507 -24.6431 -24.6431 -24.6431 -24.6431 -8.8096 -8.8096 -8.8096 -8.8096 -8.7880 -8.7880 -8.7880 -8.7880 -7.7308 -7.7308 -7.7308 -7.7308 -7.6867 -7.6867 -7.6867 -7.6867 -7.4719 -7.4719 -7.4719 -7.4719 -7.4612 -7.4612 -7.4612 -7.4612 -5.8684 -5.8684 -5.8684 -5.8684 -5.7511 -5.7511 -5.7511 -5.7511 2.8039 2.8039 2.8039 2.8039 2.9948 2.9948 2.9948 2.9948 k = 0.4107 0.5000-0.0000 ( 5988 PWs) bands (ev): -24.6500 -24.6500 -24.6500 -24.6500 -24.6437 -24.6437 -24.6437 -24.6437 -8.8084 -8.8084 -8.8084 -8.8084 -8.7903 -8.7903 -8.7903 -8.7903 -7.7281 -7.7281 -7.7281 -7.7281 -7.6906 -7.6906 -7.6906 -7.6906 -7.4703 -7.4703 -7.4703 -7.4703 -7.4604 -7.4604 -7.4604 -7.4604 -5.8589 -5.8589 -5.8589 -5.8589 -5.7606 -5.7606 -5.7606 -5.7606 2.8244 2.8244 2.8244 2.8244 2.9890 2.9890 2.9890 2.9890 k = 0.4286 0.5000-0.0000 ( 5988 PWs) bands (ev): -24.6494 -24.6494 -24.6494 -24.6494 -24.6444 -24.6444 -24.6444 -24.6444 -8.8071 -8.8071 -8.8071 -8.8071 -8.7926 -8.7926 -8.7926 -8.7926 -7.7253 -7.7253 -7.7253 -7.7253 -7.6946 -7.6946 -7.6946 -7.6946 -7.4690 -7.4690 -7.4690 -7.4690 -7.4599 -7.4599 -7.4599 -7.4599 -5.8493 -5.8493 -5.8493 -5.8493 -5.7703 -5.7703 -5.7703 -5.7703 2.8448 2.8448 2.8448 2.8448 2.9805 2.9805 2.9805 2.9805 k = 0.4464 0.5000-0.0000 ( 5996 PWs) bands (ev): -24.6488 -24.6488 -24.6488 -24.6488 -24.6450 -24.6450 -24.6450 -24.6450 -8.8057 -8.8057 -8.8057 -8.8057 -8.7948 -8.7948 -8.7948 -8.7948 -7.7222 -7.7222 -7.7222 -7.7222 -7.6985 -7.6985 -7.6985 -7.6985 -7.4678 -7.4678 -7.4678 -7.4678 -7.4595 -7.4595 -7.4595 -7.4595 -5.8396 -5.8396 -5.8396 -5.8396 -5.7801 -5.7801 -5.7801 -5.7801 2.8650 2.8650 2.8650 2.8650 2.9692 2.9692 2.9692 2.9692 k = 0.4643 0.5000-0.0000 ( 5988 PWs) bands (ev): -24.6482 -24.6482 -24.6482 -24.6482 -24.6456 -24.6456 -24.6456 -24.6456 -8.8042 -8.8042 -8.8042 -8.8042 -8.7969 -8.7969 -8.7969 -8.7969 -7.7191 -7.7191 -7.7191 -7.7191 -7.7023 -7.7023 -7.7023 -7.7023 -7.4669 -7.4669 -7.4669 -7.4669 -7.4593 -7.4593 -7.4593 -7.4593 -5.8298 -5.8298 -5.8298 -5.8298 -5.7900 -5.7900 -5.7900 -5.7900 2.8849 2.8849 2.8849 2.8849 2.9556 2.9556 2.9556 2.9556 k = 0.4821 0.5000-0.0000 ( 6008 PWs) bands (ev): -24.6475 -24.6475 -24.6475 -24.6475 -24.6463 -24.6463 -24.6463 -24.6463 -8.8025 -8.8025 -8.8025 -8.8025 -8.7988 -8.7988 -8.7988 -8.7988 -7.7162 -7.7162 -7.7162 -7.7162 -7.7057 -7.7057 -7.7057 -7.7057 -7.4663 -7.4663 -7.4663 -7.4663 -7.4593 -7.4593 -7.4593 -7.4593 -5.8199 -5.8199 -5.8199 -5.8199 -5.7999 -5.7999 -5.7999 -5.7999 2.9041 2.9041 2.9041 2.9041 2.9399 2.9399 2.9399 2.9399 k = 0.5000 0.5000-0.0000 ( 6024 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8011 -8.8011 -8.8011 -8.8011 -8.8004 -8.8004 -8.8004 -8.8004 -7.7146 -7.7146 -7.7146 -7.7146 -7.7074 -7.7074 -7.7074 -7.7074 -7.4661 -7.4661 -7.4661 -7.4661 -7.4593 -7.4593 -7.4593 -7.4593 -5.8100 -5.8100 -5.8100 -5.8100 -5.8099 -5.8099 -5.8099 -5.8099 2.9208 2.9208 2.9208 2.9208 2.9242 2.9242 2.9242 2.9242 k = 0.5000 0.5000-0.0000 ( 6024 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8011 -8.8011 -8.8011 -8.8011 -8.8004 -8.8004 -8.8004 -8.8004 -7.7146 -7.7146 -7.7146 -7.7146 -7.7074 -7.7074 -7.7074 -7.7074 -7.4661 -7.4661 -7.4661 -7.4661 -7.4593 -7.4593 -7.4593 -7.4593 -5.8100 -5.8100 -5.8100 -5.8100 -5.8099 -5.8099 -5.8099 -5.8099 2.9208 2.9208 2.9208 2.9208 2.9242 2.9242 2.9242 2.9242 k = 0.4875 0.4875-0.0000 ( 6016 PWs) bands (ev): -24.6478 -24.6478 -24.6469 -24.6469 -24.6469 -24.6469 -24.6460 -24.6460 -8.8034 -8.8034 -8.8009 -8.8009 -8.8006 -8.8006 -8.7978 -8.7978 -7.7201 -7.7201 -7.7112 -7.7112 -7.7106 -7.7106 -7.7017 -7.7017 -7.4692 -7.4692 -7.4635 -7.4635 -7.4623 -7.4623 -7.4565 -7.4565 -5.8242 -5.8242 -5.8096 -5.8096 -5.8096 -5.8096 -5.7963 -5.7963 2.8993 2.8993 2.9192 2.9192 2.9236 2.9236 2.9455 2.9455 k = 0.4750 0.4750-0.0000 ( 5984 PWs) bands (ev): -24.6487 -24.6487 -24.6468 -24.6468 -24.6468 -24.6468 -24.6451 -24.6451 -8.8058 -8.8058 -8.8012 -8.8012 -8.8003 -8.8003 -8.7947 -8.7947 -7.7264 -7.7264 -7.7135 -7.7135 -7.7075 -7.7075 -7.6947 -7.6947 -7.4725 -7.4725 -7.4656 -7.4656 -7.4612 -7.4612 -7.4537 -7.4537 -5.8390 -5.8390 -5.8086 -5.8086 -5.8085 -5.8085 -5.7831 -5.7831 2.8763 2.8763 2.9140 2.9140 2.9221 2.9221 2.9681 2.9681 k = 0.4625 0.4625-0.0000 ( 5988 PWs) bands (ev): -24.6497 -24.6497 -24.6467 -24.6467 -24.6467 -24.6467 -24.6443 -24.6443 -8.8081 -8.8081 -8.8015 -8.8015 -8.8001 -8.8001 -8.7913 -8.7913 -7.7328 -7.7328 -7.7154 -7.7154 -7.7045 -7.7045 -7.6873 -7.6873 -7.4762 -7.4762 -7.4693 -7.4693 -7.4596 -7.4596 -7.4510 -7.4510 -5.8546 -5.8546 -5.8070 -5.8070 -5.8069 -5.8069 -5.7707 -5.7707 2.8530 2.8530 2.9067 2.9067 2.9179 2.9179 2.9902 2.9902 k = 0.4500 0.4500-0.0000 ( 5984 PWs) bands (ev): -24.6507 -24.6507 -24.6466 -24.6466 -24.6466 -24.6466 -24.6436 -24.6436 -8.8101 -8.8101 -8.8017 -8.8017 -8.7999 -8.7999 -8.7877 -8.7877 -7.7390 -7.7390 -7.7169 -7.7169 -7.7015 -7.7015 -7.6797 -7.6797 -7.4801 -7.4801 -7.4733 -7.4733 -7.4584 -7.4584 -7.4483 -7.4483 -5.8707 -5.8707 -5.8048 -5.8048 -5.8047 -5.8047 -5.7590 -5.7590 2.8297 2.8297 2.8975 2.8975 2.9108 2.9108 3.0116 3.0116 k = 0.4375 0.4375-0.0000 ( 5992 PWs) bands (ev): -24.6518 -24.6518 -24.6465 -24.6465 -24.6465 -24.6465 -24.6429 -24.6429 -8.8120 -8.8120 -8.8021 -8.8021 -8.7997 -8.7997 -8.7839 -8.7839 -7.7448 -7.7448 -7.7181 -7.7181 -7.6983 -7.6983 -7.6721 -7.6721 -7.4844 -7.4844 -7.4777 -7.4777 -7.4577 -7.4577 -7.4456 -7.4456 -5.8875 -5.8875 -5.8021 -5.8021 -5.8019 -5.8019 -5.7478 -5.7478 2.8064 2.8064 2.8863 2.8863 2.9008 2.9008 3.0319 3.0319 k = 0.4250 0.4250-0.0000 ( 5992 PWs) bands (ev): -24.6528 -24.6528 -24.6463 -24.6463 -24.6463 -24.6463 -24.6422 -24.6422 -8.8138 -8.8138 -8.8024 -8.8024 -8.7995 -8.7995 -8.7798 -8.7798 -7.7503 -7.7503 -7.7192 -7.7192 -7.6949 -7.6949 -7.6644 -7.6644 -7.4890 -7.4890 -7.4823 -7.4823 -7.4573 -7.4573 -7.4428 -7.4428 -5.9048 -5.9048 -5.7988 -5.7988 -5.7986 -5.7986 -5.7373 -5.7373 2.7831 2.7831 2.8734 2.8734 2.8882 2.8882 3.0500 3.0500 k = 0.4125 0.4125-0.0000 ( 5988 PWs) bands (ev): -24.6539 -24.6539 -24.6461 -24.6461 -24.6460 -24.6460 -24.6416 -24.6416 -8.8154 -8.8154 -8.8029 -8.8029 -8.7993 -8.7993 -8.7755 -8.7755 -7.7552 -7.7552 -7.7199 -7.7199 -7.6913 -7.6913 -7.6569 -7.6569 -7.4942 -7.4942 -7.4869 -7.4869 -7.4571 -7.4571 -7.4400 -7.4400 -5.9227 -5.9227 -5.7949 -5.7949 -5.7947 -5.7947 -5.7275 -5.7275 2.7598 2.7598 2.8586 2.8586 2.8732 2.8732 3.0603 3.0603 k = 0.4000 0.4000-0.0000 ( 5996 PWs) bands (ev): -24.6550 -24.6550 -24.6458 -24.6458 -24.6458 -24.6458 -24.6410 -24.6410 -8.8169 -8.8169 -8.8033 -8.8033 -8.7992 -8.7992 -8.7710 -8.7710 -7.7596 -7.7596 -7.7206 -7.7206 -7.6874 -7.6874 -7.6495 -7.6495 -7.4998 -7.4998 -7.4915 -7.4915 -7.4570 -7.4570 -7.4373 -7.4373 -5.9412 -5.9412 -5.7907 -5.7907 -5.7904 -5.7904 -5.7182 -5.7182 2.7366 2.7366 2.8421 2.8421 2.8559 2.8559 3.0603 3.0603 k = 0.3875 0.3875-0.0000 ( 5994 PWs) bands (ev): -24.6562 -24.6562 -24.6456 -24.6456 -24.6455 -24.6455 -24.6404 -24.6404 -8.8183 -8.8183 -8.8039 -8.8039 -8.7992 -8.7992 -8.7663 -8.7663 -7.7634 -7.7634 -7.7210 -7.7210 -7.6833 -7.6833 -7.6424 -7.6424 -7.5060 -7.5060 -7.4960 -7.4960 -7.4569 -7.4569 -7.4347 -7.4347 -5.9603 -5.9603 -5.7860 -5.7860 -5.7856 -5.7856 -5.7096 -5.7096 2.7135 2.7135 2.8241 2.8241 2.8368 2.8368 3.0602 3.0602 k = 0.3750 0.3750-0.0000 ( 6000 PWs) bands (ev): -24.6573 -24.6573 -24.6453 -24.6453 -24.6452 -24.6452 -24.6399 -24.6399 -8.8197 -8.8197 -8.8045 -8.8045 -8.7992 -8.7992 -8.7614 -8.7614 -7.7666 -7.7666 -7.7213 -7.7213 -7.6791 -7.6791 -7.6354 -7.6354 -7.5125 -7.5125 -7.5005 -7.5005 -7.4568 -7.4568 -7.4321 -7.4321 -5.9798 -5.9798 -5.7809 -5.7809 -5.7805 -5.7805 -5.7016 -5.7016 2.6905 2.6905 2.8045 2.8045 2.8161 2.8161 3.0609 3.0609 k = 0.3625 0.3625-0.0000 ( 5996 PWs) bands (ev): -24.6585 -24.6585 -24.6449 -24.6449 -24.6449 -24.6449 -24.6394 -24.6394 -8.8210 -8.8210 -8.8053 -8.8053 -8.7993 -8.7993 -8.7564 -8.7564 -7.7691 -7.7691 -7.7214 -7.7214 -7.6746 -7.6746 -7.6288 -7.6288 -7.5193 -7.5193 -7.5048 -7.5048 -7.4566 -7.4566 -7.4296 -7.4296 -5.9999 -5.9999 -5.7754 -5.7754 -5.7751 -5.7751 -5.6942 -5.6942 2.6677 2.6677 2.7837 2.7837 2.7941 2.7941 3.0625 3.0625 k = 0.3500 0.3500-0.0000 ( 5996 PWs) bands (ev): -24.6596 -24.6596 -24.6446 -24.6446 -24.6446 -24.6446 -24.6389 -24.6389 -8.8223 -8.8223 -8.8061 -8.8061 -8.7996 -8.7996 -8.7513 -8.7513 -7.7709 -7.7709 -7.7214 -7.7214 -7.6699 -7.6699 -7.6225 -7.6225 -7.5263 -7.5263 -7.5091 -7.5091 -7.4561 -7.4561 -7.4272 -7.4272 -6.0205 -6.0205 -5.7697 -5.7697 -5.7694 -5.7694 -5.6874 -5.6874 2.6451 2.6451 2.7617 2.7617 2.7709 2.7709 3.0650 3.0650 k = 0.3375 0.3375-0.0000 ( 5996 PWs) bands (ev): -24.6608 -24.6608 -24.6442 -24.6442 -24.6442 -24.6442 -24.6385 -24.6385 -8.8235 -8.8235 -8.8070 -8.8070 -8.7999 -8.7999 -8.7461 -8.7461 -7.7720 -7.7720 -7.7213 -7.7213 -7.6651 -7.6651 -7.6165 -7.6165 -7.5333 -7.5333 -7.5132 -7.5132 -7.4555 -7.4555 -7.4248 -7.4248 -6.0416 -6.0416 -5.7639 -5.7639 -5.7634 -5.7634 -5.6811 -5.6811 2.6228 2.6228 2.7386 2.7386 2.7469 2.7469 3.0682 3.0682 k = 0.3250 0.3250-0.0000 ( 5990 PWs) bands (ev): -24.6619 -24.6619 -24.6438 -24.6438 -24.6438 -24.6438 -24.6381 -24.6381 -8.8247 -8.8247 -8.8081 -8.8081 -8.8005 -8.8005 -8.7409 -8.7409 -7.7725 -7.7725 -7.7210 -7.7210 -7.6603 -7.6603 -7.6110 -7.6110 -7.5402 -7.5402 -7.5172 -7.5172 -7.4545 -7.4545 -7.4225 -7.4225 -6.0631 -6.0631 -5.7577 -5.7577 -5.7573 -5.7573 -5.6755 -5.6755 2.6007 2.6007 2.7147 2.7147 2.7222 2.7222 3.0721 3.0721 k = 0.3125 0.3125-0.0000 ( 5992 PWs) bands (ev): -24.6631 -24.6631 -24.6434 -24.6434 -24.6434 -24.6434 -24.6378 -24.6378 -8.8259 -8.8259 -8.8092 -8.8092 -8.8012 -8.8012 -8.7356 -8.7356 -7.7722 -7.7722 -7.7207 -7.7207 -7.6555 -7.6555 -7.6058 -7.6058 -7.5467 -7.5467 -7.5210 -7.5210 -7.4533 -7.4533 -7.4203 -7.4203 -6.0851 -6.0851 -5.7516 -5.7516 -5.7511 -5.7511 -5.6705 -5.6705 2.5789 2.5789 2.6900 2.6900 2.6969 2.6969 3.0767 3.0767 k = 0.3000 0.3000-0.0000 ( 5996 PWs) bands (ev): -24.6643 -24.6643 -24.6430 -24.6430 -24.6430 -24.6430 -24.6375 -24.6375 -8.8271 -8.8271 -8.8105 -8.8105 -8.8022 -8.8022 -8.7304 -8.7304 -7.7713 -7.7713 -7.7202 -7.7202 -7.6509 -7.6509 -7.6010 -7.6010 -7.5526 -7.5526 -7.5247 -7.5247 -7.4518 -7.4518 -7.4182 -7.4182 -6.1075 -6.1075 -5.7453 -5.7453 -5.7449 -5.7449 -5.6660 -5.6660 2.5575 2.5575 2.6649 2.6649 2.6713 2.6713 3.0817 3.0817 k = 0.2875 0.2875-0.0000 ( 5988 PWs) bands (ev): -24.6654 -24.6654 -24.6426 -24.6426 -24.6426 -24.6426 -24.6372 -24.6372 -8.8283 -8.8283 -8.8119 -8.8119 -8.8033 -8.8033 -8.7252 -8.7252 -7.7698 -7.7698 -7.7197 -7.7197 -7.6468 -7.6468 -7.5966 -7.5966 -7.5576 -7.5576 -7.5280 -7.5280 -7.4499 -7.4499 -7.4161 -7.4161 -6.1301 -6.1301 -5.7390 -5.7390 -5.7385 -5.7385 -5.6621 -5.6621 2.5365 2.5365 2.6393 2.6393 2.6456 2.6456 3.0872 3.0872 k = 0.2750 0.2750-0.0000 ( 5984 PWs) bands (ev): -24.6665 -24.6665 -24.6422 -24.6422 -24.6422 -24.6422 -24.6370 -24.6370 -8.8294 -8.8294 -8.8133 -8.8133 -8.8047 -8.8047 -8.7201 -8.7201 -7.7677 -7.7677 -7.7190 -7.7190 -7.6436 -7.6436 -7.5927 -7.5927 -7.5612 -7.5612 -7.5312 -7.5312 -7.4477 -7.4477 -7.4141 -7.4141 -6.1532 -6.1532 -5.7328 -5.7328 -5.7322 -5.7322 -5.6587 -5.6587 2.5159 2.5159 2.6136 2.6136 2.6197 2.6197 3.0931 3.0931 k = 0.2625 0.2625-0.0000 ( 5966 PWs) bands (ev): -24.6677 -24.6677 -24.6417 -24.6417 -24.6417 -24.6417 -24.6367 -24.6367 -8.8306 -8.8306 -8.8149 -8.8149 -8.8062 -8.8062 -8.7151 -8.7151 -7.7650 -7.7650 -7.7183 -7.7183 -7.6415 -7.6415 -7.5890 -7.5890 -7.5630 -7.5630 -7.5340 -7.5340 -7.4452 -7.4452 -7.4122 -7.4122 -6.1764 -6.1764 -5.7265 -5.7265 -5.7260 -5.7260 -5.6557 -5.6557 2.4959 2.4959 2.5879 2.5879 2.5940 2.5940 3.0993 3.0993 k = 0.2500 0.2500-0.0000 ( 5976 PWs) bands (ev): -24.6688 -24.6688 -24.6413 -24.6413 -24.6413 -24.6413 -24.6366 -24.6366 -8.8317 -8.8317 -8.8166 -8.8166 -8.8080 -8.8080 -8.7102 -8.7102 -7.7620 -7.7620 -7.7175 -7.7175 -7.6410 -7.6410 -7.5857 -7.5857 -7.5627 -7.5627 -7.5365 -7.5365 -7.4425 -7.4425 -7.4104 -7.4104 -6.1999 -6.1999 -5.7204 -5.7204 -5.7199 -5.7199 -5.6533 -5.6533 2.4763 2.4763 2.5622 2.5622 2.5683 2.5683 3.1057 3.1057 k = 0.2375 0.2375-0.0000 ( 5968 PWs) bands (ev): -24.6698 -24.6698 -24.6408 -24.6408 -24.6408 -24.6408 -24.6364 -24.6364 -8.8329 -8.8329 -8.8184 -8.8184 -8.8100 -8.8100 -8.7055 -8.7055 -7.7585 -7.7585 -7.7166 -7.7166 -7.6422 -7.6422 -7.5827 -7.5827 -7.5599 -7.5599 -7.5387 -7.5387 -7.4396 -7.4396 -7.4087 -7.4087 -6.2235 -6.2235 -5.7144 -5.7144 -5.7139 -5.7139 -5.6512 -5.6512 2.4573 2.4573 2.5369 2.5369 2.5431 2.5431 3.1124 3.1124 k = 0.2250 0.2250-0.0000 ( 5968 PWs) bands (ev): -24.6709 -24.6709 -24.6404 -24.6404 -24.6404 -24.6404 -24.6362 -24.6362 -8.8340 -8.8340 -8.8203 -8.8203 -8.8121 -8.8121 -8.7010 -8.7010 -7.7547 -7.7547 -7.7157 -7.7157 -7.6448 -7.6448 -7.5800 -7.5800 -7.5551 -7.5551 -7.5404 -7.5404 -7.4365 -7.4365 -7.4070 -7.4070 -6.2471 -6.2471 -5.7086 -5.7086 -5.7082 -5.7082 -5.6497 -5.6497 2.4389 2.4389 2.5121 2.5121 2.5182 2.5182 3.1191 3.1191 k = 0.2125 0.2125-0.0000 ( 5970 PWs) bands (ev): -24.6719 -24.6719 -24.6400 -24.6400 -24.6399 -24.6399 -24.6361 -24.6361 -8.8351 -8.8351 -8.8222 -8.8222 -8.8144 -8.8144 -8.6966 -8.6966 -7.7507 -7.7507 -7.7148 -7.7148 -7.6484 -7.6484 -7.5775 -7.5775 -7.5493 -7.5493 -7.5410 -7.5410 -7.4332 -7.4332 -7.4055 -7.4055 -6.2708 -6.2708 -5.7030 -5.7030 -5.7026 -5.7026 -5.6485 -5.6485 2.4211 2.4211 2.4878 2.4878 2.4939 2.4939 3.1258 3.1258 k = 0.2000 0.2000-0.0000 ( 5964 PWs) bands (ev): -24.6728 -24.6728 -24.6396 -24.6396 -24.6395 -24.6395 -24.6360 -24.6360 -8.8362 -8.8362 -8.8242 -8.8242 -8.8169 -8.8169 -8.6925 -8.6925 -7.7466 -7.7466 -7.7138 -7.7138 -7.6528 -7.6528 -7.5751 -7.5751 -7.5464 -7.5464 -7.5369 -7.5369 -7.4298 -7.4298 -7.4040 -7.4040 -6.2944 -6.2944 -5.6976 -5.6976 -5.6972 -5.6972 -5.6476 -5.6476 2.4040 2.4040 2.4642 2.4642 2.4703 2.4703 3.1325 3.1325 k = 0.1875 0.1875-0.0000 ( 5966 PWs) bands (ev): -24.6738 -24.6738 -24.6391 -24.6391 -24.6391 -24.6391 -24.6359 -24.6359 -8.8373 -8.8373 -8.8263 -8.8263 -8.8194 -8.8194 -8.6887 -8.6887 -7.7424 -7.7424 -7.7128 -7.7128 -7.6576 -7.6576 -7.5728 -7.5728 -7.5468 -7.5468 -7.5282 -7.5282 -7.4265 -7.4265 -7.4026 -7.4026 -6.3178 -6.3178 -5.6924 -5.6924 -5.6921 -5.6921 -5.6472 -5.6472 2.3877 2.3877 2.4415 2.4415 2.4475 2.4475 3.1391 3.1391 k = 0.1750 0.1750-0.0000 ( 5966 PWs) bands (ev): -24.6747 -24.6747 -24.6387 -24.6387 -24.6387 -24.6387 -24.6358 -24.6358 -8.8384 -8.8384 -8.8283 -8.8283 -8.8220 -8.8220 -8.6850 -8.6850 -7.7382 -7.7382 -7.7118 -7.7118 -7.6625 -7.6625 -7.5706 -7.5706 -7.5476 -7.5476 -7.5179 -7.5179 -7.4231 -7.4231 -7.4014 -7.4014 -6.3409 -6.3409 -5.6876 -5.6876 -5.6872 -5.6872 -5.6469 -5.6469 2.3722 2.3722 2.4198 2.4198 2.4257 2.4257 3.1456 3.1456 k = 0.1625 0.1625-0.0000 ( 5974 PWs) bands (ev): -24.6755 -24.6755 -24.6383 -24.6383 -24.6383 -24.6383 -24.6358 -24.6358 -8.8394 -8.8394 -8.8304 -8.8304 -8.8247 -8.8247 -8.6816 -8.6816 -7.7341 -7.7341 -7.7108 -7.7108 -7.6674 -7.6674 -7.5685 -7.5685 -7.5484 -7.5484 -7.5068 -7.5068 -7.4198 -7.4198 -7.4001 -7.4001 -6.3637 -6.3637 -5.6830 -5.6830 -5.6827 -5.6827 -5.6470 -5.6470 2.3575 2.3575 2.3991 2.3991 2.4048 2.4048 3.1519 3.1519 k = 0.1500 0.1500-0.0000 ( 5970 PWs) bands (ev): -24.6763 -24.6763 -24.6380 -24.6380 -24.6380 -24.6380 -24.6357 -24.6357 -8.8404 -8.8404 -8.8324 -8.8324 -8.8273 -8.8273 -8.6785 -8.6785 -7.7302 -7.7302 -7.7098 -7.7098 -7.6722 -7.6722 -7.5665 -7.5665 -7.5491 -7.5491 -7.4951 -7.4951 -7.4166 -7.4166 -7.3990 -7.3990 -6.3858 -6.3858 -5.6787 -5.6787 -5.6783 -5.6783 -5.6472 -5.6472 2.3437 2.3437 2.3795 2.3795 2.3851 2.3851 3.1579 3.1579 k = 0.1375 0.1375-0.0000 ( 5966 PWs) bands (ev): -24.6770 -24.6770 -24.6376 -24.6376 -24.6376 -24.6376 -24.6357 -24.6357 -8.8413 -8.8413 -8.8343 -8.8343 -8.8299 -8.8299 -8.6756 -8.6756 -7.7264 -7.7264 -7.7088 -7.7088 -7.6768 -7.6768 -7.5645 -7.5645 -7.5497 -7.5497 -7.4831 -7.4831 -7.4135 -7.4135 -7.3979 -7.3979 -6.4073 -6.4073 -5.6747 -5.6747 -5.6743 -5.6743 -5.6476 -5.6476 2.3309 2.3309 2.3612 2.3612 2.3665 2.3665 3.1636 3.1636 k = 0.1250 0.1250-0.0000 ( 5984 PWs) bands (ev): -24.6778 -24.6778 -24.6373 -24.6373 -24.6373 -24.6373 -24.6357 -24.6357 -8.8422 -8.8422 -8.8362 -8.8362 -8.8324 -8.8324 -8.6730 -8.6730 -7.7230 -7.7230 -7.7079 -7.7079 -7.6810 -7.6810 -7.5627 -7.5627 -7.5503 -7.5503 -7.4710 -7.4710 -7.4106 -7.4106 -7.3969 -7.3969 -6.4278 -6.4278 -5.6711 -5.6711 -5.6707 -5.6707 -5.6482 -5.6482 2.3189 2.3189 2.3442 2.3442 2.3493 2.3493 3.1689 3.1689 k = 0.1125 0.1125-0.0000 ( 5974 PWs) bands (ev): -24.6784 -24.6784 -24.6370 -24.6370 -24.6370 -24.6370 -24.6357 -24.6357 -8.8430 -8.8430 -8.8380 -8.8380 -8.8348 -8.8348 -8.6707 -8.6707 -7.7198 -7.7198 -7.7069 -7.7069 -7.6849 -7.6849 -7.5609 -7.5609 -7.5507 -7.5507 -7.4591 -7.4591 -7.4079 -7.4079 -7.3959 -7.3959 -6.4474 -6.4474 -5.6677 -5.6677 -5.6674 -5.6674 -5.6488 -5.6488 2.3080 2.3080 2.3287 2.3287 2.3335 2.3335 3.1738 3.1738 k = 0.1000 0.1000-0.0000 ( 5968 PWs) bands (ev): -24.6789 -24.6789 -24.6367 -24.6367 -24.6367 -24.6367 -24.6356 -24.6356 -8.8437 -8.8437 -8.8397 -8.8397 -8.8371 -8.8371 -8.6686 -8.6686 -7.7170 -7.7170 -7.7059 -7.7059 -7.6885 -7.6885 -7.5592 -7.5592 -7.5510 -7.5510 -7.4476 -7.4476 -7.4054 -7.4054 -7.3950 -7.3950 -6.4657 -6.4657 -5.6647 -5.6647 -5.6644 -5.6644 -5.6495 -5.6495 2.2980 2.2980 2.3146 2.3146 2.3192 2.3192 3.1782 3.1782 k = 0.0875 0.0875-0.0000 ( 5970 PWs) bands (ev): -24.6795 -24.6795 -24.6365 -24.6365 -24.6365 -24.6365 -24.6356 -24.6356 -8.8444 -8.8444 -8.8413 -8.8413 -8.8391 -8.8391 -8.6667 -8.6667 -7.7147 -7.7147 -7.7050 -7.7050 -7.6916 -7.6916 -7.5576 -7.5576 -7.5513 -7.5513 -7.4367 -7.4367 -7.4031 -7.4031 -7.3941 -7.3941 -6.4825 -6.4825 -5.6620 -5.6620 -5.6618 -5.6618 -5.6502 -5.6502 2.2890 2.2890 2.3022 2.3022 2.3063 2.3063 3.1820 3.1820 k = 0.0750 0.0750-0.0000 ( 5974 PWs) bands (ev): -24.6799 -24.6799 -24.6362 -24.6362 -24.6362 -24.6362 -24.6356 -24.6356 -8.8450 -8.8450 -8.8427 -8.8427 -8.8409 -8.8409 -8.6651 -8.6651 -7.7128 -7.7128 -7.7041 -7.7041 -7.6942 -7.6942 -7.5562 -7.5562 -7.5515 -7.5515 -7.4268 -7.4268 -7.4010 -7.4010 -7.3932 -7.3932 -6.4977 -6.4977 -5.6597 -5.6597 -5.6595 -5.6595 -5.6509 -5.6509 2.2811 2.2811 2.2914 2.2914 2.2951 2.2951 3.1852 3.1852 k = 0.0625 0.0625-0.0000 ( 5990 PWs) bands (ev): -24.6803 -24.6803 -24.6361 -24.6361 -24.6361 -24.6361 -24.6356 -24.6356 -8.8456 -8.8456 -8.8439 -8.8439 -8.8425 -8.8425 -8.6638 -8.6638 -7.7114 -7.7114 -7.7032 -7.7032 -7.6964 -7.6964 -7.5550 -7.5550 -7.5517 -7.5517 -7.4181 -7.4181 -7.3991 -7.3991 -7.3924 -7.3924 -6.5111 -6.5111 -5.6578 -5.6578 -5.6576 -5.6576 -5.6515 -5.6515 2.2740 2.2740 2.2824 2.2824 2.2855 2.2855 3.1876 3.1877 k = 0.0500 0.0500-0.0000 ( 5992 PWs) bands (ev): -24.6806 -24.6806 -24.6359 -24.6359 -24.6359 -24.6359 -24.6356 -24.6356 -8.8461 -8.8461 -8.8450 -8.8450 -8.8438 -8.8438 -8.6627 -8.6627 -7.7105 -7.7105 -7.7023 -7.7023 -7.6981 -7.6981 -7.5540 -7.5540 -7.5519 -7.5519 -7.4111 -7.4111 -7.3971 -7.3971 -7.3916 -7.3916 -6.5224 -6.5224 -5.6562 -5.6562 -5.6560 -5.6560 -5.6521 -5.6521 2.2679 2.2679 2.2752 2.2752 2.2776 2.2776 3.1894 3.1894 k = 0.0375 0.0375-0.0000 ( 6007 PWs) bands (ev): -24.6809 -24.6809 -24.6358 -24.6358 -24.6358 -24.6358 -24.6357 -24.6357 -8.8465 -8.8465 -8.8459 -8.8459 -8.8447 -8.8447 -8.6619 -8.6619 -7.7100 -7.7100 -7.7016 -7.7016 -7.6992 -7.6992 -7.5532 -7.5532 -7.5520 -7.5520 -7.4061 -7.4061 -7.3949 -7.3949 -7.3910 -7.3910 -6.5314 -6.5314 -5.6550 -5.6550 -5.6548 -5.6548 -5.6526 -5.6526 2.2629 2.2629 2.2699 2.2699 2.2714 2.2714 3.1904 3.1904 k = 0.0250 0.0250-0.0000 ( 6031 PWs) bands (ev): -24.6811 -24.6811 -24.6358 -24.6358 -24.6358 -24.6358 -24.6357 -24.6357 -8.8468 -8.8468 -8.8465 -8.8465 -8.8453 -8.8453 -8.6613 -8.6613 -7.7098 -7.7098 -7.7010 -7.7010 -7.7000 -7.7000 -7.5526 -7.5526 -7.5521 -7.5521 -7.4032 -7.4032 -7.3926 -7.3926 -7.3906 -7.3906 -6.5380 -6.5380 -5.6541 -5.6541 -5.6539 -5.6539 -5.6530 -5.6530 2.2591 2.2591 2.2662 2.2662 2.2670 2.2670 3.1910 3.1910 k = 0.0125 0.0125-0.0000 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8470 -8.8470 -8.8470 -8.8470 -8.8457 -8.8457 -8.6609 -8.6609 -7.7097 -7.7097 -7.7006 -7.7006 -7.7004 -7.7004 -7.5523 -7.5523 -7.5521 -7.5521 -7.4018 -7.4018 -7.3908 -7.3908 -7.3903 -7.3903 -6.5420 -6.5420 -5.6536 -5.6536 -5.6534 -5.6534 -5.6532 -5.6532 2.2568 2.2568 2.2641 2.2641 2.2643 2.2643 3.1913 3.1913 k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8471 -8.8471 -8.8471 -8.8471 -8.8458 -8.8458 -8.6608 -8.6608 -7.7097 -7.7097 -7.7005 -7.7005 -7.7005 -7.7005 -7.5521 -7.5521 -7.5521 -7.5521 -7.4014 -7.4014 -7.3902 -7.3902 -7.3902 -7.3902 -6.5434 -6.5434 -5.6535 -5.6535 -5.6532 -5.6532 -5.6532 -5.6532 2.2560 2.2560 2.2634 2.2634 2.2634 2.2634 3.1914 3.1914 k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8471 -8.8471 -8.8471 -8.8471 -8.8458 -8.8458 -8.6608 -8.6608 -7.7097 -7.7097 -7.7005 -7.7005 -7.7005 -7.7005 -7.5521 -7.5521 -7.5521 -7.5521 -7.4014 -7.4014 -7.3902 -7.3902 -7.3902 -7.3902 -6.5434 -6.5434 -5.6535 -5.6535 -5.6532 -5.6532 -5.6532 -5.6532 2.2560 2.2560 2.2634 2.2634 2.2634 2.2634 3.1914 3.1914 k = 0.0102 0.0102 0.0102 ( 6031 PWs) bands (ev): -24.6812 -24.6812 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8470 -8.8470 -8.8470 -8.8470 -8.8457 -8.8457 -8.6609 -8.6609 -7.7097 -7.7097 -7.7007 -7.7007 -7.7004 -7.7004 -7.5522 -7.5522 -7.5522 -7.5522 -7.4018 -7.4018 -7.3908 -7.3908 -7.3902 -7.3902 -6.5420 -6.5420 -5.6536 -5.6536 -5.6533 -5.6533 -5.6533 -5.6533 2.2568 2.2568 2.2641 2.2641 2.2643 2.2643 3.1913 3.1914 k = 0.0204 0.0204 0.0204 ( 6031 PWs) bands (ev): -24.6811 -24.6811 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -24.6357 -8.8468 -8.8468 -8.8466 -8.8466 -8.8453 -8.8453 -8.6613 -8.6613 -7.7098 -7.7098 -7.7010 -7.7010 -7.7000 -7.7000 -7.5524 -7.5524 -7.5524 -7.5524 -7.4033 -7.4033 -7.3927 -7.3927 -7.3905 -7.3905 -6.5381 -6.5381 -5.6539 -5.6539 -5.6537 -5.6537 -5.6535 -5.6535 2.2591 2.2591 2.2663 2.2663 2.2669 2.2669 3.1910 3.1910 k = 0.0306 0.0306 0.0306 ( 6007 PWs) bands (ev): -24.6809 -24.6809 -24.6358 -24.6358 -24.6358 -24.6358 -24.6357 -24.6357 -8.8464 -8.8464 -8.8460 -8.8460 -8.8447 -8.8447 -8.6619 -8.6619 -7.7101 -7.7101 -7.7014 -7.7014 -7.6993 -7.6993 -7.5526 -7.5526 -7.5526 -7.5526 -7.4063 -7.4063 -7.3949 -7.3949 -7.3909 -7.3909 -6.5314 -6.5314 -5.6545 -5.6545 -5.6543 -5.6543 -5.6536 -5.6536 2.2630 2.2630 2.2700 2.2700 2.2713 2.2713 3.1906 3.1906 k = 0.0408 0.0408 0.0408 ( 5992 PWs) bands (ev): -24.6806 -24.6806 -24.6358 -24.6358 -24.6358 -24.6358 -24.6358 -24.6358 -8.8459 -8.8459 -8.8453 -8.8453 -8.8436 -8.8436 -8.6627 -8.6627 -7.7109 -7.7109 -7.7015 -7.7015 -7.6984 -7.6984 -7.5529 -7.5529 -7.5529 -7.5529 -7.4116 -7.4116 -7.3968 -7.3968 -7.3915 -7.3915 -6.5224 -6.5224 -5.6553 -5.6553 -5.6551 -5.6551 -5.6540 -5.6540 2.2681 2.2681 2.2753 2.2753 2.2774 2.2774 3.1897 3.1897 k = 0.0510 0.0510 0.0510 ( 5980 PWs) bands (ev): -24.6803 -24.6803 -24.6359 -24.6359 -24.6359 -24.6359 -24.6359 -24.6359 -8.8453 -8.8453 -8.8446 -8.8446 -8.8422 -8.8422 -8.6638 -8.6638 -7.7124 -7.7124 -7.7012 -7.7012 -7.6973 -7.6973 -7.5534 -7.5534 -7.5533 -7.5533 -7.4191 -7.4191 -7.3983 -7.3983 -7.3922 -7.3922 -6.5112 -6.5112 -5.6563 -5.6563 -5.6561 -5.6561 -5.6545 -5.6545 2.2744 2.2744 2.2823 2.2823 2.2852 2.2852 3.1885 3.1885 k = 0.0612 0.0612 0.0612 ( 5974 PWs) bands (ev): -24.6799 -24.6799 -24.6360 -24.6360 -24.6360 -24.6360 -24.6360 -24.6360 -8.8445 -8.8445 -8.8438 -8.8438 -8.8405 -8.8405 -8.6652 -8.6652 -7.7147 -7.7147 -7.7004 -7.7004 -7.6959 -7.6959 -7.5539 -7.5539 -7.5537 -7.5537 -7.4283 -7.4283 -7.3995 -7.3995 -7.3931 -7.3931 -6.4979 -6.4979 -5.6576 -5.6576 -5.6574 -5.6574 -5.6551 -5.6551 2.2818 2.2818 2.2912 2.2912 2.2946 2.2946 3.1868 3.1869 k = 0.0714 0.0714 0.0714 ( 5965 PWs) bands (ev): -24.6794 -24.6794 -24.6362 -24.6362 -24.6362 -24.6362 -24.6362 -24.6362 -8.8437 -8.8437 -8.8429 -8.8429 -8.8384 -8.8384 -8.6668 -8.6668 -7.7177 -7.7177 -7.6992 -7.6992 -7.6943 -7.6943 -7.5545 -7.5545 -7.5543 -7.5543 -7.4388 -7.4388 -7.4008 -7.4008 -7.3940 -7.3940 -6.4827 -6.4827 -5.6592 -5.6592 -5.6590 -5.6590 -5.6558 -5.6558 2.2902 2.2902 2.3019 2.3019 2.3057 2.3057 3.1845 3.1845 k = 0.0816 0.0816 0.0816 ( 5965 PWs) bands (ev): -24.6789 -24.6789 -24.6363 -24.6363 -24.6363 -24.6363 -24.6363 -24.6363 -8.8427 -8.8427 -8.8419 -8.8419 -8.8362 -8.8362 -8.6686 -8.6686 -7.7212 -7.7212 -7.6976 -7.6976 -7.6926 -7.6926 -7.5551 -7.5551 -7.5548 -7.5548 -7.4504 -7.4504 -7.4020 -7.4020 -7.3951 -7.3951 -6.4660 -6.4660 -5.6610 -5.6610 -5.6608 -5.6608 -5.6568 -5.6568 2.2996 2.2996 2.3142 2.3142 2.3183 2.3183 3.1816 3.1816 k = 0.0918 0.0918 0.0918 ( 5971 PWs) bands (ev): -24.6784 -24.6784 -24.6365 -24.6365 -24.6365 -24.6365 -24.6365 -24.6365 -8.8417 -8.8417 -8.8409 -8.8409 -8.8337 -8.8337 -8.6708 -8.6708 -7.7251 -7.7251 -7.6958 -7.6958 -7.6906 -7.6906 -7.5557 -7.5557 -7.5553 -7.5553 -7.4627 -7.4627 -7.4033 -7.4033 -7.3963 -7.3963 -6.4479 -6.4479 -5.6631 -5.6631 -5.6629 -5.6629 -5.6580 -5.6580 2.3100 2.3100 2.3281 2.3281 2.3324 2.3324 3.1782 3.1782 k = 0.1020 0.1020 0.1020 ( 5950 PWs) bands (ev): -24.6777 -24.6777 -24.6367 -24.6367 -24.6367 -24.6367 -24.6367 -24.6367 -8.8406 -8.8406 -8.8398 -8.8398 -8.8311 -8.8311 -8.6732 -8.6732 -7.7294 -7.7294 -7.6937 -7.6937 -7.6885 -7.6885 -7.5563 -7.5563 -7.5558 -7.5558 -7.4755 -7.4755 -7.4045 -7.4045 -7.3975 -7.3975 -6.4286 -6.4286 -5.6654 -5.6654 -5.6652 -5.6652 -5.6594 -5.6594 2.3216 2.3216 2.3436 2.3436 2.3481 2.3481 3.1743 3.1743 k = 0.1122 0.1122 0.1122 ( 5965 PWs) bands (ev): -24.6771 -24.6771 -24.6370 -24.6370 -24.6370 -24.6370 -24.6370 -24.6370 -8.8395 -8.8395 -8.8387 -8.8387 -8.8284 -8.8284 -8.6758 -8.6758 -7.7340 -7.7340 -7.6916 -7.6916 -7.6864 -7.6864 -7.5569 -7.5569 -7.5562 -7.5562 -7.4886 -7.4886 -7.4059 -7.4059 -7.3989 -7.3989 -6.4084 -6.4084 -5.6681 -5.6681 -5.6679 -5.6679 -5.6610 -5.6610 2.3340 2.3340 2.3604 2.3604 2.3651 2.3651 3.1698 3.1698 k = 0.1224 0.1224 0.1224 ( 5971 PWs) bands (ev): -24.6763 -24.6763 -24.6372 -24.6372 -24.6372 -24.6372 -24.6372 -24.6372 -8.8383 -8.8383 -8.8375 -8.8375 -8.8255 -8.8255 -8.6788 -8.6788 -7.7388 -7.7388 -7.6893 -7.6893 -7.6841 -7.6841 -7.5573 -7.5573 -7.5564 -7.5564 -7.5017 -7.5017 -7.4072 -7.4072 -7.4002 -7.4002 -6.3874 -6.3874 -5.6710 -5.6710 -5.6708 -5.6708 -5.6629 -5.6629 2.3475 2.3475 2.3787 2.3787 2.3834 2.3834 3.1649 3.1649 k = 0.1327 0.1327 0.1327 ( 5959 PWs) bands (ev): -24.6755 -24.6755 -24.6375 -24.6375 -24.6375 -24.6375 -24.6375 -24.6375 -8.8372 -8.8372 -8.8364 -8.8364 -8.8227 -8.8227 -8.6820 -8.6820 -7.7437 -7.7437 -7.6868 -7.6868 -7.6817 -7.6817 -7.5576 -7.5576 -7.5564 -7.5564 -7.5148 -7.5148 -7.4085 -7.4085 -7.4015 -7.4015 -6.3658 -6.3658 -5.6742 -5.6742 -5.6740 -5.6740 -5.6650 -5.6650 2.3620 2.3620 2.3982 2.3982 2.4031 2.4031 3.1596 3.1596 k = 0.1429 0.1429 0.1429 ( 5971 PWs) bands (ev): -24.6747 -24.6747 -24.6378 -24.6378 -24.6377 -24.6377 -24.6377 -24.6377 -8.8361 -8.8361 -8.8353 -8.8353 -8.8199 -8.8199 -8.6856 -8.6856 -7.7486 -7.7486 -7.6844 -7.6844 -7.6793 -7.6793 -7.5577 -7.5577 -7.5563 -7.5563 -7.5277 -7.5277 -7.4098 -7.4098 -7.4029 -7.4029 -6.3437 -6.3437 -5.6777 -5.6777 -5.6776 -5.6776 -5.6675 -5.6675 2.3773 2.3773 2.4189 2.4189 2.4238 2.4238 3.1538 3.1538 k = 0.1531 0.1531 0.1531 ( 5971 PWs) bands (ev): -24.6738 -24.6738 -24.6381 -24.6381 -24.6380 -24.6380 -24.6380 -24.6380 -8.8350 -8.8350 -8.8342 -8.8342 -8.8172 -8.8172 -8.6894 -8.6894 -7.7535 -7.7535 -7.6819 -7.6819 -7.6770 -7.6770 -7.5578 -7.5578 -7.5558 -7.5558 -7.5399 -7.5399 -7.4111 -7.4111 -7.4042 -7.4042 -6.3214 -6.3214 -5.6815 -5.6815 -5.6813 -5.6813 -5.6702 -5.6702 2.3935 2.3935 2.4407 2.4407 2.4457 2.4457 3.1477 3.1477 k = 0.1633 0.1633 0.1633 ( 5971 PWs) bands (ev): -24.6729 -24.6729 -24.6384 -24.6384 -24.6383 -24.6383 -24.6383 -24.6383 -8.8340 -8.8340 -8.8332 -8.8332 -8.8146 -8.8146 -8.6935 -8.6935 -7.7583 -7.7583 -7.6796 -7.6796 -7.6748 -7.6748 -7.5589 -7.5589 -7.5550 -7.5550 -7.5505 -7.5505 -7.4122 -7.4122 -7.4054 -7.4054 -6.2988 -6.2988 -5.6856 -5.6856 -5.6854 -5.6854 -5.6733 -5.6733 2.4105 2.4105 2.4635 2.4635 2.4686 2.4686 3.1411 3.1411 k = 0.1735 0.1735 0.1735 ( 5974 PWs) bands (ev): -24.6719 -24.6719 -24.6387 -24.6387 -24.6386 -24.6386 -24.6386 -24.6386 -8.8331 -8.8331 -8.8323 -8.8323 -8.8123 -8.8123 -8.6978 -8.6978 -7.7629 -7.7629 -7.6773 -7.6773 -7.6726 -7.6726 -7.5660 -7.5660 -7.5540 -7.5540 -7.5538 -7.5538 -7.4133 -7.4133 -7.4066 -7.4066 -6.2762 -6.2762 -5.6900 -5.6900 -5.6898 -5.6898 -5.6767 -5.6767 2.4283 2.4283 2.4872 2.4872 2.4924 2.4924 3.1342 3.1342 k = 0.1837 0.1837 0.1837 ( 5977 PWs) bands (ev): -24.6710 -24.6710 -24.6390 -24.6390 -24.6390 -24.6390 -24.6390 -24.6390 -8.8323 -8.8323 -8.8315 -8.8315 -8.8101 -8.8101 -8.7025 -8.7025 -7.7671 -7.7671 -7.6752 -7.6752 -7.6706 -7.6706 -7.5764 -7.5764 -7.5534 -7.5534 -7.5522 -7.5522 -7.4143 -7.4143 -7.4076 -7.4076 -6.2537 -6.2537 -5.6946 -5.6946 -5.6944 -5.6944 -5.6805 -5.6805 2.4468 2.4468 2.5118 2.5118 2.5170 2.5170 3.1270 3.1270 k = 0.1939 0.1939 0.1939 ( 5980 PWs) bands (ev): -24.6699 -24.6699 -24.6393 -24.6393 -24.6393 -24.6393 -24.6393 -24.6393 -8.8316 -8.8316 -8.8308 -8.8308 -8.8082 -8.8082 -8.7074 -8.7074 -7.7709 -7.7709 -7.6732 -7.6732 -7.6689 -7.6689 -7.5866 -7.5866 -7.5517 -7.5517 -7.5500 -7.5500 -7.4152 -7.4152 -7.4086 -7.4086 -6.2313 -6.2313 -5.6996 -5.6996 -5.6994 -5.6994 -5.6847 -5.6847 2.4659 2.4659 2.5370 2.5370 2.5423 2.5423 3.1195 3.1195 k = 0.2041 0.2041 0.2041 ( 5974 PWs) bands (ev): -24.6689 -24.6689 -24.6396 -24.6396 -24.6396 -24.6396 -24.6396 -24.6396 -8.8310 -8.8310 -8.8303 -8.8303 -8.8067 -8.8067 -8.7126 -8.7126 -7.7743 -7.7743 -7.6715 -7.6715 -7.6673 -7.6673 -7.5962 -7.5962 -7.5494 -7.5494 -7.5474 -7.5474 -7.4159 -7.4159 -7.4094 -7.4094 -6.2092 -6.2092 -5.7048 -5.7048 -5.7046 -5.7046 -5.6893 -5.6893 2.4855 2.4855 2.5628 2.5628 2.5682 2.5682 3.1117 3.1117 k = 0.2143 0.2143 0.2143 ( 5974 PWs) bands (ev): -24.6678 -24.6678 -24.6400 -24.6400 -24.6400 -24.6400 -24.6400 -24.6400 -8.8306 -8.8306 -8.8299 -8.8299 -8.8055 -8.8055 -8.7180 -8.7180 -7.7770 -7.7770 -7.6700 -7.6700 -7.6660 -7.6660 -7.6053 -7.6053 -7.5466 -7.5466 -7.5442 -7.5442 -7.4165 -7.4165 -7.4101 -7.4101 -6.1874 -6.1874 -5.7103 -5.7103 -5.7101 -5.7101 -5.6942 -5.6942 2.5057 2.5057 2.5890 2.5890 2.5945 2.5945 3.1036 3.1036 k = 0.2245 0.2245 0.2245 ( 5968 PWs) bands (ev): -24.6667 -24.6667 -24.6403 -24.6403 -24.6403 -24.6403 -24.6403 -24.6403 -8.8303 -8.8303 -8.8296 -8.8296 -8.8046 -8.8046 -8.7237 -8.7237 -7.7791 -7.7791 -7.6688 -7.6688 -7.6649 -7.6649 -7.6136 -7.6136 -7.5431 -7.5431 -7.5405 -7.5405 -7.4169 -7.4169 -7.4106 -7.4106 -6.1660 -6.1660 -5.7160 -5.7160 -5.7158 -5.7158 -5.6995 -5.6995 2.5263 2.5263 2.6156 2.6156 2.6212 2.6212 3.0954 3.0954 k = 0.2347 0.2347 0.2347 ( 5965 PWs) bands (ev): -24.6656 -24.6656 -24.6407 -24.6407 -24.6407 -24.6407 -24.6407 -24.6407 -8.8302 -8.8302 -8.8295 -8.8295 -8.8042 -8.8042 -8.7295 -8.7295 -7.7805 -7.7805 -7.6679 -7.6679 -7.6641 -7.6641 -7.6213 -7.6213 -7.5391 -7.5391 -7.5362 -7.5362 -7.4172 -7.4172 -7.4109 -7.4109 -6.1451 -6.1451 -5.7220 -5.7220 -5.7218 -5.7218 -5.7052 -5.7052 2.5472 2.5472 2.6424 2.6424 2.6481 2.6481 3.0870 3.0870 k = 0.2449 0.2449 0.2449 ( 5983 PWs) bands (ev): -24.6646 -24.6646 -24.6410 -24.6410 -24.6410 -24.6410 -24.6410 -24.6410 -8.8303 -8.8303 -8.8296 -8.8296 -8.8042 -8.8042 -8.7356 -8.7356 -7.7812 -7.7812 -7.6673 -7.6673 -7.6636 -7.6636 -7.6283 -7.6283 -7.5346 -7.5346 -7.5314 -7.5314 -7.4173 -7.4173 -7.4112 -7.4112 -6.1247 -6.1247 -5.7283 -5.7283 -5.7281 -5.7281 -5.7113 -5.7113 2.5683 2.5683 2.6693 2.6693 2.6750 2.6750 3.0784 3.0784 k = 0.2551 0.2551 0.2551 ( 5980 PWs) bands (ev): -24.6635 -24.6635 -24.6414 -24.6414 -24.6414 -24.6414 -24.6414 -24.6414 -8.8305 -8.8305 -8.8299 -8.8299 -8.8046 -8.8046 -8.7419 -8.7419 -7.7810 -7.7810 -7.6670 -7.6670 -7.6633 -7.6633 -7.6347 -7.6347 -7.5295 -7.5295 -7.5262 -7.5262 -7.4173 -7.4173 -7.4113 -7.4113 -6.1048 -6.1048 -5.7347 -5.7347 -5.7345 -5.7345 -5.7177 -5.7177 2.5896 2.5896 2.6961 2.6961 2.7020 2.7020 3.0698 3.0698 k = 0.2653 0.2653 0.2653 ( 5974 PWs) bands (ev): -24.6624 -24.6624 -24.6417 -24.6417 -24.6417 -24.6417 -24.6417 -24.6417 -8.8309 -8.8309 -8.8303 -8.8303 -8.8054 -8.8054 -8.7482 -8.7482 -7.7800 -7.7800 -7.6669 -7.6669 -7.6632 -7.6632 -7.6405 -7.6405 -7.5240 -7.5240 -7.5204 -7.5204 -7.4171 -7.4171 -7.4112 -7.4112 -6.0856 -6.0856 -5.7414 -5.7414 -5.7412 -5.7412 -5.7245 -5.7245 2.6111 2.6111 2.7227 2.7227 2.7287 2.7287 3.0610 3.0610 k = 0.2755 0.2755 0.2755 ( 5968 PWs) bands (ev): -24.6612 -24.6612 -24.6421 -24.6421 -24.6421 -24.6421 -24.6421 -24.6421 -8.8315 -8.8315 -8.8309 -8.8309 -8.8066 -8.8066 -8.7547 -8.7547 -7.7783 -7.7783 -7.6670 -7.6670 -7.6633 -7.6633 -7.6457 -7.6457 -7.5180 -7.5180 -7.5143 -7.5143 -7.4168 -7.4168 -7.4110 -7.4110 -6.0670 -6.0670 -5.7481 -5.7481 -5.7480 -5.7480 -5.7315 -5.7315 2.6326 2.6326 2.7489 2.7489 2.7550 2.7550 3.0523 3.0523 k = 0.2857 0.2857 0.2857 ( 5956 PWs) bands (ev): -24.6601 -24.6601 -24.6424 -24.6424 -24.6424 -24.6424 -24.6424 -24.6424 -8.8322 -8.8322 -8.8316 -8.8316 -8.8081 -8.8081 -8.7613 -8.7613 -7.7757 -7.7757 -7.6674 -7.6674 -7.6636 -7.6636 -7.6502 -7.6502 -7.5115 -7.5115 -7.5078 -7.5078 -7.4162 -7.4162 -7.4105 -7.4105 -6.0491 -6.0491 -5.7551 -5.7551 -5.7549 -5.7549 -5.7388 -5.7388 2.6539 2.6539 2.7746 2.7746 2.7808 2.7808 3.0436 3.0436 k = 0.2959 0.2959 0.2959 ( 5962 PWs) bands (ev): -24.6591 -24.6591 -24.6428 -24.6428 -24.6428 -24.6428 -24.6428 -24.6428 -8.8331 -8.8331 -8.8325 -8.8325 -8.8100 -8.8100 -8.7679 -8.7679 -7.7725 -7.7725 -7.6680 -7.6680 -7.6641 -7.6641 -7.6543 -7.6543 -7.5048 -7.5048 -7.5009 -7.5009 -7.4156 -7.4156 -7.4100 -7.4100 -6.0319 -6.0319 -5.7621 -5.7621 -5.7620 -5.7620 -5.7463 -5.7463 2.6751 2.6751 2.7995 2.7995 2.8058 2.8058 3.0350 3.0350 k = 0.3061 0.3061 0.3061 ( 5962 PWs) bands (ev): -24.6580 -24.6580 -24.6431 -24.6431 -24.6431 -24.6431 -24.6431 -24.6431 -8.8341 -8.8341 -8.8335 -8.8335 -8.8122 -8.8122 -8.7745 -8.7745 -7.7685 -7.7685 -7.6687 -7.6687 -7.6646 -7.6646 -7.6578 -7.6578 -7.4978 -7.4978 -7.4939 -7.4939 -7.4149 -7.4149 -7.4094 -7.4094 -6.0154 -6.0154 -5.7693 -5.7693 -5.7691 -5.7691 -5.7541 -5.7541 2.6960 2.6960 2.8235 2.8235 2.8299 2.8299 3.0264 3.0264 k = 0.3163 0.3163 0.3163 ( 5968 PWs) bands (ev): -24.6570 -24.6570 -24.6434 -24.6434 -24.6434 -24.6434 -24.6434 -24.6434 -8.8353 -8.8353 -8.8347 -8.8347 -8.8147 -8.8147 -8.7811 -8.7811 -7.7640 -7.7640 -7.6696 -7.6696 -7.6653 -7.6653 -7.6609 -7.6609 -7.4906 -7.4906 -7.4866 -7.4866 -7.4140 -7.4140 -7.4086 -7.4086 -5.9998 -5.9998 -5.7765 -5.7765 -5.7763 -5.7763 -5.7619 -5.7619 2.7166 2.7166 2.8462 2.8462 2.8527 2.8527 3.0180 3.0180 k = 0.3265 0.3265 0.3265 ( 5974 PWs) bands (ev): -24.6560 -24.6560 -24.6438 -24.6438 -24.6438 -24.6438 -24.6438 -24.6438 -8.8365 -8.8365 -8.8359 -8.8359 -8.8174 -8.8174 -8.7877 -8.7877 -7.7588 -7.7588 -7.6707 -7.6707 -7.6661 -7.6661 -7.6634 -7.6634 -7.4833 -7.4833 -7.4793 -7.4793 -7.4131 -7.4131 -7.4078 -7.4078 -5.9849 -5.9849 -5.7837 -5.7837 -5.7835 -5.7835 -5.7700 -5.7700 2.7367 2.7367 2.8674 2.8674 2.8740 2.8740 3.0098 3.0098 k = 0.3367 0.3367 0.3367 ( 5974 PWs) bands (ev): -24.6551 -24.6551 -24.6441 -24.6441 -24.6441 -24.6441 -24.6441 -24.6441 -8.8378 -8.8378 -8.8373 -8.8373 -8.8202 -8.8202 -8.7941 -8.7941 -7.7532 -7.7532 -7.6719 -7.6719 -7.6668 -7.6668 -7.6655 -7.6655 -7.4758 -7.4758 -7.4718 -7.4718 -7.4121 -7.4121 -7.4068 -7.4068 -5.9709 -5.9709 -5.7908 -5.7908 -5.7906 -5.7906 -5.7780 -5.7780 2.7563 2.7563 2.8867 2.8867 2.8934 2.8934 3.0018 3.0018 k = 0.3469 0.3469 0.3469 ( 5962 PWs) bands (ev): -24.6541 -24.6541 -24.6444 -24.6444 -24.6444 -24.6444 -24.6444 -24.6444 -8.8392 -8.8392 -8.8387 -8.8387 -8.8232 -8.8232 -8.8004 -8.8004 -7.7472 -7.7472 -7.6731 -7.6731 -7.6676 -7.6676 -7.6672 -7.6672 -7.4684 -7.4684 -7.4644 -7.4644 -7.4110 -7.4110 -7.4058 -7.4058 -5.9576 -5.9576 -5.7978 -5.7978 -5.7977 -5.7977 -5.7860 -5.7860 2.7753 2.7753 2.9037 2.9037 2.9104 2.9104 2.9941 2.9941 k = 0.3571 0.3571 0.3571 ( 5974 PWs) bands (ev): -24.6533 -24.6533 -24.6447 -24.6447 -24.6447 -24.6447 -24.6447 -24.6447 -8.8406 -8.8406 -8.8401 -8.8401 -8.8262 -8.8262 -8.8065 -8.8065 -7.7409 -7.7409 -7.6743 -7.6743 -7.6686 -7.6686 -7.6685 -7.6685 -7.4610 -7.4610 -7.4570 -7.4570 -7.4099 -7.4099 -7.4047 -7.4047 -5.9452 -5.9452 -5.8048 -5.8048 -5.8046 -5.8046 -5.7940 -5.7940 2.7936 2.7936 2.9180 2.9180 2.9246 2.9246 2.9866 2.9866 k = 0.3673 0.3673 0.3673 ( 5968 PWs) bands (ev): -24.6524 -24.6524 -24.6449 -24.6449 -24.6449 -24.6449 -24.6449 -24.6449 -8.8421 -8.8421 -8.8416 -8.8416 -8.8293 -8.8293 -8.8124 -8.8124 -7.7344 -7.7344 -7.6755 -7.6755 -7.6698 -7.6698 -7.6693 -7.6693 -7.4538 -7.4538 -7.4498 -7.4498 -7.4087 -7.4087 -7.4036 -7.4036 -5.9337 -5.9337 -5.8115 -5.8115 -5.8113 -5.8113 -5.8018 -5.8018 2.8110 2.8110 2.9293 2.9293 2.9357 2.9357 2.9795 2.9795 k = 0.3776 0.3776 0.3776 ( 5965 PWs) bands (ev): -24.6516 -24.6516 -24.6452 -24.6452 -24.6452 -24.6452 -24.6452 -24.6452 -8.8435 -8.8435 -8.8430 -8.8430 -8.8323 -8.8323 -8.8180 -8.8180 -7.7279 -7.7279 -7.6766 -7.6766 -7.6709 -7.6709 -7.6701 -7.6701 -7.4467 -7.4467 -7.4428 -7.4428 -7.4075 -7.4075 -7.4024 -7.4024 -5.9229 -5.9229 -5.8179 -5.8179 -5.8178 -5.8178 -5.8093 -5.8093 2.8276 2.8276 2.9372 2.9372 2.9434 2.9434 2.9728 2.9728 k = 0.3878 0.3878 0.3878 ( 5971 PWs) bands (ev): -24.6509 -24.6509 -24.6454 -24.6454 -24.6454 -24.6454 -24.6454 -24.6454 -8.8449 -8.8449 -8.8445 -8.8445 -8.8353 -8.8353 -8.8233 -8.8233 -7.7215 -7.7215 -7.6775 -7.6775 -7.6718 -7.6718 -7.6709 -7.6709 -7.4400 -7.4400 -7.4361 -7.4361 -7.4064 -7.4064 -7.4013 -7.4013 -5.9130 -5.9130 -5.8242 -5.8242 -5.8240 -5.8240 -5.8167 -5.8167 2.8432 2.8432 2.9420 2.9420 2.9478 2.9478 2.9666 2.9666 k = 0.3980 0.3980 0.3980 ( 5968 PWs) bands (ev): -24.6502 -24.6502 -24.6456 -24.6456 -24.6456 -24.6456 -24.6456 -24.6456 -8.8463 -8.8463 -8.8459 -8.8459 -8.8382 -8.8382 -8.8283 -8.8283 -7.7152 -7.7152 -7.6783 -7.6783 -7.6726 -7.6726 -7.6717 -7.6717 -7.4335 -7.4335 -7.4298 -7.4298 -7.4052 -7.4052 -7.4001 -7.4001 -5.9040 -5.9040 -5.8301 -5.8301 -5.8299 -5.8299 -5.8236 -5.8236 2.8577 2.8577 2.9441 2.9441 2.9495 2.9495 2.9608 2.9608 k = 0.4082 0.4082 0.4082 ( 5968 PWs) bands (ev): -24.6495 -24.6495 -24.6459 -24.6459 -24.6458 -24.6458 -24.6458 -24.6458 -8.8477 -8.8477 -8.8472 -8.8472 -8.8409 -8.8409 -8.8329 -8.8329 -7.7091 -7.7091 -7.6790 -7.6790 -7.6733 -7.6733 -7.6724 -7.6724 -7.4274 -7.4274 -7.4238 -7.4238 -7.4042 -7.4042 -7.3990 -7.3990 -5.8958 -5.8958 -5.8356 -5.8356 -5.8354 -5.8354 -5.8302 -5.8302 2.8711 2.8711 2.9442 2.9442 2.9493 2.9493 2.9555 2.9555 k = 0.4184 0.4184 0.4184 ( 5965 PWs) bands (ev): -24.6490 -24.6490 -24.6460 -24.6460 -24.6460 -24.6460 -24.6460 -24.6460 -8.8489 -8.8489 -8.8484 -8.8484 -8.8435 -8.8435 -8.8372 -8.8372 -7.7035 -7.7035 -7.6795 -7.6795 -7.6739 -7.6739 -7.6731 -7.6731 -7.4218 -7.4218 -7.4184 -7.4184 -7.4032 -7.4032 -7.3978 -7.3978 -5.8885 -5.8885 -5.8406 -5.8406 -5.8405 -5.8405 -5.8362 -5.8362 2.8833 2.8833 2.9428 2.9428 2.9477 2.9477 2.9508 2.9508 k = 0.4286 0.4286 0.4286 ( 5971 PWs) bands (ev): -24.6485 -24.6485 -24.6462 -24.6462 -24.6462 -24.6462 -24.6462 -24.6462 -8.8500 -8.8500 -8.8496 -8.8496 -8.8458 -8.8458 -8.8410 -8.8410 -7.6983 -7.6983 -7.6799 -7.6799 -7.6744 -7.6744 -7.6737 -7.6737 -7.4167 -7.4167 -7.4136 -7.4136 -7.4022 -7.4022 -7.3967 -7.3967 -5.8821 -5.8821 -5.8452 -5.8452 -5.8451 -5.8451 -5.8418 -5.8418 2.8942 2.8942 2.9406 2.9406 2.9454 2.9454 2.9467 2.9467 k = 0.4388 0.4388 0.4388 ( 5971 PWs) bands (ev): -24.6480 -24.6480 -24.6463 -24.6463 -24.6463 -24.6463 -24.6463 -24.6463 -8.8511 -8.8511 -8.8506 -8.8506 -8.8478 -8.8478 -8.8443 -8.8443 -7.6938 -7.6938 -7.6800 -7.6800 -7.6748 -7.6748 -7.6743 -7.6743 -7.4122 -7.4122 -7.4093 -7.4093 -7.4014 -7.4014 -7.3956 -7.3956 -5.8765 -5.8765 -5.8493 -5.8493 -5.8491 -5.8491 -5.8467 -5.8467 2.9037 2.9037 2.9380 2.9380 2.9427 2.9427 2.9431 2.9431 k = 0.4490 0.4490 0.4490 ( 5962 PWs) bands (ev): -24.6476 -24.6476 -24.6465 -24.6465 -24.6465 -24.6465 -24.6464 -24.6464 -8.8520 -8.8520 -8.8516 -8.8516 -8.8496 -8.8496 -8.8472 -8.8472 -7.6902 -7.6902 -7.6798 -7.6798 -7.6751 -7.6751 -7.6747 -7.6747 -7.4082 -7.4082 -7.4058 -7.4058 -7.4007 -7.4007 -7.3945 -7.3945 -5.8717 -5.8717 -5.8528 -5.8528 -5.8527 -5.8527 -5.8509 -5.8509 2.9118 2.9118 2.9354 2.9354 2.9401 2.9401 2.9401 2.9401 k = 0.4592 0.4592 0.4592 ( 5956 PWs) bands (ev): -24.6473 -24.6473 -24.6466 -24.6466 -24.6466 -24.6466 -24.6465 -24.6465 -8.8527 -8.8527 -8.8524 -8.8524 -8.8511 -8.8511 -8.8495 -8.8495 -7.6876 -7.6876 -7.6792 -7.6792 -7.6754 -7.6754 -7.6751 -7.6751 -7.4049 -7.4049 -7.4031 -7.4031 -7.4001 -7.4001 -7.3933 -7.3933 -5.8679 -5.8679 -5.8557 -5.8557 -5.8556 -5.8556 -5.8545 -5.8545 2.9184 2.9184 2.9332 2.9332 2.9376 2.9376 2.9377 2.9377 k = 0.4694 0.4694 0.4694 ( 5956 PWs) bands (ev): -24.6470 -24.6470 -24.6466 -24.6466 -24.6466 -24.6466 -24.6466 -24.6466 -8.8533 -8.8533 -8.8530 -8.8530 -8.8523 -8.8523 -8.8513 -8.8513 -7.6861 -7.6861 -7.6781 -7.6781 -7.6756 -7.6756 -7.6754 -7.6754 -7.4023 -7.4023 -7.4011 -7.4011 -7.3996 -7.3996 -7.3922 -7.3922 -5.8649 -5.8649 -5.8581 -5.8581 -5.8579 -5.8579 -5.8573 -5.8573 2.9232 2.9232 2.9317 2.9317 2.9355 2.9355 2.9356 2.9356 k = 0.4796 0.4796 0.4796 ( 5956 PWs) bands (ev): -24.6469 -24.6469 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8537 -8.8537 -8.8536 -8.8536 -8.8532 -8.8532 -8.8525 -8.8525 -7.6854 -7.6854 -7.6770 -7.6770 -7.6757 -7.6757 -7.6757 -7.6757 -7.4004 -7.4004 -7.3999 -7.3999 -7.3992 -7.3992 -7.3913 -7.3913 -5.8627 -5.8627 -5.8597 -5.8597 -5.8596 -5.8596 -5.8593 -5.8593 2.9257 2.9257 2.9315 2.9315 2.9341 2.9341 2.9341 2.9341 k = 0.4898 0.4898 0.4898 ( 5968 PWs) bands (ev): -24.6468 -24.6468 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8540 -8.8540 -8.8539 -8.8539 -8.8538 -8.8538 -8.8530 -8.8530 -7.6851 -7.6851 -7.6762 -7.6762 -7.6758 -7.6758 -7.6758 -7.6758 -7.3993 -7.3993 -7.3992 -7.3992 -7.3990 -7.3990 -7.3907 -7.3907 -5.8615 -5.8615 -5.8608 -5.8608 -5.8606 -5.8606 -5.8605 -5.8605 2.9263 2.9263 2.9324 2.9324 2.9332 2.9332 2.9332 2.9332 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8532 -8.8532 -7.6851 -7.6851 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3905 -7.3905 -5.8613 -5.8613 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 2.9262 2.9262 2.9327 2.9327 2.9327 2.9327 2.9327 2.9327 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8532 -8.8532 -7.6851 -7.6851 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3905 -7.3905 -5.8613 -5.8613 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 2.9262 2.9262 2.9327 2.9327 2.9327 2.9327 2.9327 2.9327 k = 0.4875 0.5000 0.4875 ( 5958 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8540 -8.8540 -8.8539 -8.8539 -8.8539 -8.8539 -8.8530 -8.8530 -7.6851 -7.6851 -7.6761 -7.6761 -7.6759 -7.6759 -7.6758 -7.6758 -7.3993 -7.3993 -7.3992 -7.3992 -7.3990 -7.3990 -7.3907 -7.3907 -5.8612 -5.8612 -5.8610 -5.8610 -5.8606 -5.8606 -5.8604 -5.8604 2.9263 2.9263 2.9325 2.9325 2.9329 2.9329 2.9333 2.9333 k = 0.4750 0.5000 0.4750 ( 5958 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6467 -24.6467 -24.6467 -24.6467 -8.8537 -8.8537 -8.8535 -8.8535 -8.8532 -8.8532 -8.8525 -8.8525 -7.6853 -7.6853 -7.6768 -7.6768 -7.6761 -7.6761 -7.6755 -7.6755 -7.4004 -7.4004 -7.3999 -7.3999 -7.3993 -7.3993 -7.3913 -7.3913 -5.8616 -5.8616 -5.8614 -5.8614 -5.8592 -5.8592 -5.8591 -5.8591 2.9260 2.9260 2.9314 2.9314 2.9334 2.9334 2.9346 2.9346 k = 0.4625 0.5000 0.4625 ( 5958 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6466 -24.6466 -24.6466 -24.6466 -8.8533 -8.8533 -8.8530 -8.8530 -8.8521 -8.8521 -8.8515 -8.8515 -7.6859 -7.6859 -7.6781 -7.6781 -7.6763 -7.6763 -7.6750 -7.6750 -7.4021 -7.4021 -7.4011 -7.4011 -7.3998 -7.3998 -7.3923 -7.3923 -5.8623 -5.8623 -5.8621 -5.8621 -5.8569 -5.8569 -5.8568 -5.8568 2.9250 2.9250 2.9295 2.9295 2.9348 2.9348 2.9368 2.9368 k = 0.4500 0.5000 0.4500 ( 5958 PWs) bands (ev): -24.6470 -24.6470 -24.6470 -24.6470 -24.6465 -24.6465 -24.6465 -24.6465 -8.8527 -8.8527 -8.8523 -8.8523 -8.8506 -8.8506 -8.8501 -8.8501 -7.6869 -7.6869 -7.6797 -7.6797 -7.6763 -7.6763 -7.6743 -7.6743 -7.4046 -7.4046 -7.4029 -7.4029 -7.4004 -7.4004 -7.3935 -7.3935 -5.8632 -5.8632 -5.8630 -5.8630 -5.8538 -5.8538 -5.8536 -5.8536 2.9228 2.9228 2.9269 2.9269 2.9373 2.9373 2.9399 2.9399 k = 0.4375 0.5000 0.4375 ( 5962 PWs) bands (ev): -24.6472 -24.6472 -24.6472 -24.6472 -24.6463 -24.6463 -24.6463 -24.6463 -8.8519 -8.8519 -8.8515 -8.8515 -8.8487 -8.8487 -8.8482 -8.8482 -7.6885 -7.6885 -7.6819 -7.6819 -7.6761 -7.6761 -7.6735 -7.6735 -7.4076 -7.4076 -7.4055 -7.4055 -7.4012 -7.4012 -7.3948 -7.3948 -5.8644 -5.8644 -5.8643 -5.8643 -5.8498 -5.8498 -5.8496 -5.8496 2.9196 2.9196 2.9235 2.9235 2.9409 2.9409 2.9437 2.9437 k = 0.4250 0.5000 0.4250 ( 5964 PWs) bands (ev): -24.6474 -24.6474 -24.6474 -24.6474 -24.6461 -24.6461 -24.6461 -24.6461 -8.8510 -8.8510 -8.8506 -8.8506 -8.8464 -8.8464 -8.8459 -8.8459 -7.6907 -7.6907 -7.6845 -7.6845 -7.6755 -7.6755 -7.6725 -7.6725 -7.4113 -7.4113 -7.4087 -7.4087 -7.4022 -7.4022 -7.3962 -7.3962 -5.8659 -5.8659 -5.8657 -5.8657 -5.8450 -5.8450 -5.8449 -5.8449 2.9155 2.9155 2.9192 2.9192 2.9453 2.9453 2.9483 2.9483 k = 0.4125 0.5000 0.4125 ( 5972 PWs) bands (ev): -24.6476 -24.6476 -24.6476 -24.6476 -24.6459 -24.6459 -24.6459 -24.6459 -8.8499 -8.8499 -8.8495 -8.8495 -8.8438 -8.8438 -8.8433 -8.8433 -7.6933 -7.6933 -7.6874 -7.6874 -7.6746 -7.6746 -7.6713 -7.6713 -7.4155 -7.4155 -7.4125 -7.4125 -7.4034 -7.4034 -7.3977 -7.3977 -5.8676 -5.8676 -5.8675 -5.8675 -5.8395 -5.8395 -5.8393 -5.8393 2.9104 2.9104 2.9140 2.9140 2.9505 2.9505 2.9536 2.9536 k = 0.4000 0.5000 0.4000 ( 5968 PWs) bands (ev): -24.6478 -24.6478 -24.6478 -24.6478 -24.6457 -24.6457 -24.6457 -24.6457 -8.8487 -8.8487 -8.8482 -8.8482 -8.8408 -8.8408 -8.8403 -8.8403 -7.6965 -7.6965 -7.6907 -7.6907 -7.6734 -7.6734 -7.6698 -7.6698 -7.4202 -7.4202 -7.4169 -7.4169 -7.4047 -7.4047 -7.3992 -7.3992 -5.8696 -5.8696 -5.8695 -5.8695 -5.8333 -5.8333 -5.8331 -5.8331 2.9044 2.9044 2.9078 2.9078 2.9564 2.9564 2.9595 2.9595 k = 0.3875 0.5000 0.3875 ( 5968 PWs) bands (ev): -24.6481 -24.6481 -24.6481 -24.6481 -24.6454 -24.6454 -24.6454 -24.6454 -8.8473 -8.8473 -8.8469 -8.8469 -8.8375 -8.8375 -8.8370 -8.8370 -7.7000 -7.7000 -7.6944 -7.6944 -7.6719 -7.6719 -7.6682 -7.6682 -7.4253 -7.4253 -7.4219 -7.4219 -7.4062 -7.4062 -7.4009 -7.4009 -5.8719 -5.8719 -5.8718 -5.8718 -5.8264 -5.8264 -5.8263 -5.8263 2.8973 2.8973 2.9007 2.9007 2.9628 2.9628 2.9659 2.9659 k = 0.3750 0.5000 0.3750 ( 5984 PWs) bands (ev): -24.6485 -24.6485 -24.6485 -24.6485 -24.6451 -24.6451 -24.6451 -24.6451 -8.8459 -8.8459 -8.8455 -8.8455 -8.8339 -8.8339 -8.8334 -8.8334 -7.7039 -7.7039 -7.6983 -7.6983 -7.6703 -7.6703 -7.6665 -7.6665 -7.4308 -7.4308 -7.4273 -7.4273 -7.4079 -7.4079 -7.4027 -7.4027 -5.8744 -5.8744 -5.8743 -5.8743 -5.8191 -5.8191 -5.8190 -5.8190 2.8891 2.8891 2.8924 2.8924 2.9696 2.9696 2.9727 2.9727 k = 0.3625 0.5000 0.3625 ( 5980 PWs) bands (ev): -24.6488 -24.6488 -24.6488 -24.6488 -24.6448 -24.6448 -24.6448 -24.6448 -8.8443 -8.8443 -8.8439 -8.8439 -8.8301 -8.8301 -8.8296 -8.8296 -7.7079 -7.7079 -7.7024 -7.7024 -7.6684 -7.6684 -7.6645 -7.6645 -7.4366 -7.4366 -7.4330 -7.4330 -7.4097 -7.4097 -7.4045 -7.4045 -5.8772 -5.8772 -5.8771 -5.8771 -5.8113 -5.8113 -5.8112 -5.8112 2.8799 2.8799 2.8831 2.8831 2.9768 2.9768 2.9799 2.9799 k = 0.3500 0.5000 0.3500 ( 5976 PWs) bands (ev): -24.6492 -24.6492 -24.6491 -24.6491 -24.6444 -24.6444 -24.6444 -24.6444 -8.8427 -8.8427 -8.8423 -8.8423 -8.8261 -8.8261 -8.8256 -8.8256 -7.7122 -7.7122 -7.7067 -7.7067 -7.6662 -7.6662 -7.6624 -7.6624 -7.4426 -7.4426 -7.4390 -7.4390 -7.4117 -7.4117 -7.4065 -7.4065 -5.8802 -5.8802 -5.8802 -5.8802 -5.8031 -5.8031 -5.8030 -5.8030 2.8696 2.8696 2.8726 2.8726 2.9842 2.9842 2.9872 2.9872 k = 0.3375 0.5000 0.3375 ( 5964 PWs) bands (ev): -24.6495 -24.6495 -24.6495 -24.6495 -24.6441 -24.6441 -24.6441 -24.6441 -8.8410 -8.8410 -8.8406 -8.8406 -8.8219 -8.8219 -8.8214 -8.8214 -7.7165 -7.7165 -7.7110 -7.7110 -7.6639 -7.6639 -7.6600 -7.6600 -7.4488 -7.4488 -7.4452 -7.4452 -7.4137 -7.4137 -7.4086 -7.4086 -5.8835 -5.8835 -5.8835 -5.8835 -5.7945 -5.7945 -5.7944 -5.7944 2.8582 2.8582 2.8611 2.8611 2.9916 2.9916 2.9944 2.9944 k = 0.3250 0.5000 0.3250 ( 5968 PWs) bands (ev): -24.6499 -24.6499 -24.6499 -24.6499 -24.6437 -24.6437 -24.6437 -24.6437 -8.8393 -8.8393 -8.8389 -8.8389 -8.8176 -8.8176 -8.8172 -8.8172 -7.7210 -7.7210 -7.7155 -7.7155 -7.6614 -7.6614 -7.6575 -7.6575 -7.4551 -7.4551 -7.4516 -7.4516 -7.4160 -7.4160 -7.4108 -7.4108 -5.8871 -5.8871 -5.8870 -5.8870 -5.7857 -5.7857 -5.7856 -5.7856 2.8457 2.8457 2.8484 2.8484 2.9987 2.9987 3.0013 3.0013 k = 0.3125 0.5000 0.3125 ( 5964 PWs) bands (ev): -24.6503 -24.6503 -24.6503 -24.6503 -24.6433 -24.6433 -24.6433 -24.6433 -8.8376 -8.8376 -8.8372 -8.8372 -8.8133 -8.8133 -8.8128 -8.8128 -7.7254 -7.7254 -7.7198 -7.7198 -7.6587 -7.6587 -7.6549 -7.6549 -7.4615 -7.4615 -7.4580 -7.4580 -7.4183 -7.4183 -7.4131 -7.4131 -5.8908 -5.8908 -5.8908 -5.8908 -5.7768 -5.7768 -5.7767 -5.7767 2.8321 2.8321 2.8347 2.8347 3.0054 3.0054 3.0074 3.0074 k = 0.3000 0.5000 0.3000 ( 5948 PWs) bands (ev): -24.6508 -24.6508 -24.6508 -24.6508 -24.6429 -24.6429 -24.6429 -24.6429 -8.8359 -8.8359 -8.8355 -8.8355 -8.8088 -8.8088 -8.8084 -8.8084 -7.7297 -7.7297 -7.7241 -7.7241 -7.6558 -7.6558 -7.6522 -7.6522 -7.4680 -7.4680 -7.4646 -7.4646 -7.4208 -7.4208 -7.4155 -7.4155 -5.8948 -5.8948 -5.8947 -5.8947 -5.7676 -5.7676 -5.7675 -5.7675 2.8177 2.8177 2.8200 2.8200 3.0112 3.0112 3.0124 3.0124 k = 0.2875 0.5000 0.2875 ( 5966 PWs) bands (ev): -24.6512 -24.6512 -24.6512 -24.6512 -24.6425 -24.6425 -24.6425 -24.6425 -8.8341 -8.8341 -8.8338 -8.8338 -8.8044 -8.8044 -8.8039 -8.8039 -7.7338 -7.7338 -7.7283 -7.7283 -7.6529 -7.6529 -7.6494 -7.6494 -7.4744 -7.4744 -7.4712 -7.4712 -7.4234 -7.4234 -7.4181 -7.4181 -5.8990 -5.8990 -5.8990 -5.8990 -5.7585 -5.7585 -5.7584 -5.7584 2.8023 2.8023 2.8044 2.8044 3.0151 3.0151 3.0152 3.0152 k = 0.2750 0.5000 0.2750 ( 5970 PWs) bands (ev): -24.6517 -24.6517 -24.6517 -24.6517 -24.6420 -24.6420 -24.6420 -24.6420 -8.8325 -8.8325 -8.8321 -8.8321 -8.8000 -8.8000 -8.7995 -8.7995 -7.7378 -7.7378 -7.7322 -7.7322 -7.6498 -7.6498 -7.6465 -7.6465 -7.4807 -7.4807 -7.4777 -7.4777 -7.4260 -7.4260 -7.4207 -7.4207 -5.9033 -5.9033 -5.9033 -5.9033 -5.7494 -5.7494 -5.7493 -5.7493 2.7863 2.7863 2.7882 2.7882 3.0151 3.0151 3.0165 3.0165 k = 0.2625 0.5000 0.2625 ( 5980 PWs) bands (ev): -24.6521 -24.6521 -24.6521 -24.6521 -24.6416 -24.6416 -24.6416 -24.6416 -8.8308 -8.8308 -8.8305 -8.8305 -8.7957 -8.7957 -8.7952 -8.7952 -7.7415 -7.7415 -7.7359 -7.7359 -7.6467 -7.6467 -7.6436 -7.6436 -7.4869 -7.4869 -7.4841 -7.4841 -7.4288 -7.4288 -7.4234 -7.4234 -5.9079 -5.9079 -5.9079 -5.9079 -5.7404 -5.7404 -5.7403 -5.7403 2.7697 2.7697 2.7714 2.7714 3.0124 3.0124 3.0146 3.0146 k = 0.2500 0.5000 0.2500 ( 5964 PWs) bands (ev): -24.6526 -24.6526 -24.6526 -24.6526 -24.6412 -24.6412 -24.6412 -24.6412 -8.8293 -8.8293 -8.8289 -8.8289 -8.7914 -8.7914 -8.7910 -8.7910 -7.7447 -7.7447 -7.7391 -7.7391 -7.6436 -7.6436 -7.6407 -7.6407 -7.4928 -7.4928 -7.4904 -7.4904 -7.4317 -7.4317 -7.4261 -7.4261 -5.9126 -5.9126 -5.9126 -5.9126 -5.7314 -5.7314 -5.7314 -5.7314 2.7527 2.7527 2.7543 2.7543 3.0080 3.0080 3.0105 3.0105 k = 0.2375 0.5000 0.2375 ( 5984 PWs) bands (ev): -24.6530 -24.6530 -24.6530 -24.6530 -24.6407 -24.6407 -24.6407 -24.6407 -8.8278 -8.8278 -8.8275 -8.8275 -8.7873 -8.7873 -8.7868 -8.7868 -7.7477 -7.7477 -7.7421 -7.7421 -7.6405 -7.6405 -7.6379 -7.6379 -7.4985 -7.4985 -7.4964 -7.4964 -7.4346 -7.4346 -7.4290 -7.4290 -5.9174 -5.9174 -5.9174 -5.9174 -5.7228 -5.7228 -5.7227 -5.7227 2.7354 2.7354 2.7368 2.7368 3.0027 3.0027 3.0051 3.0051 k = 0.2250 0.5000 0.2250 ( 5982 PWs) bands (ev): -24.6535 -24.6535 -24.6535 -24.6535 -24.6403 -24.6403 -24.6403 -24.6403 -8.8264 -8.8264 -8.8261 -8.8261 -8.7833 -8.7833 -8.7829 -8.7829 -7.7502 -7.7502 -7.7446 -7.7446 -7.6375 -7.6375 -7.6353 -7.6353 -7.5038 -7.5038 -7.5022 -7.5022 -7.4376 -7.4376 -7.4318 -7.4318 -5.9223 -5.9223 -5.9223 -5.9223 -5.7142 -5.7142 -5.7142 -5.7142 2.7180 2.7180 2.7193 2.7193 2.9971 2.9971 2.9993 2.9993 k = 0.2125 0.5000 0.2125 ( 5976 PWs) bands (ev): -24.6539 -24.6539 -24.6539 -24.6539 -24.6399 -24.6399 -24.6399 -24.6399 -8.8252 -8.8252 -8.8249 -8.8249 -8.7795 -8.7795 -8.7790 -8.7790 -7.7523 -7.7523 -7.7466 -7.7466 -7.6347 -7.6347 -7.6329 -7.6329 -7.5087 -7.5087 -7.5076 -7.5076 -7.4406 -7.4406 -7.4348 -7.4348 -5.9273 -5.9273 -5.9273 -5.9273 -5.7060 -5.7060 -5.7059 -5.7059 2.7008 2.7008 2.7019 2.7019 2.9913 2.9913 2.9934 2.9934 k = 0.2000 0.5000 0.2000 ( 5980 PWs) bands (ev): -24.6544 -24.6544 -24.6544 -24.6544 -24.6394 -24.6394 -24.6394 -24.6394 -8.8240 -8.8240 -8.8237 -8.8237 -8.7758 -8.7758 -8.7754 -8.7754 -7.7539 -7.7539 -7.7482 -7.7482 -7.6321 -7.6321 -7.6309 -7.6309 -7.5130 -7.5130 -7.5125 -7.5125 -7.4437 -7.4437 -7.4378 -7.4378 -5.9323 -5.9323 -5.9323 -5.9323 -5.6980 -5.6980 -5.6980 -5.6980 2.6837 2.6837 2.6847 2.6847 2.9856 2.9856 2.9875 2.9875 k = 0.1875 0.5000 0.1875 ( 5980 PWs) bands (ev): -24.6548 -24.6548 -24.6548 -24.6548 -24.6390 -24.6390 -24.6390 -24.6390 -8.8230 -8.8230 -8.8227 -8.8227 -8.7723 -8.7723 -8.7719 -8.7719 -7.7550 -7.7550 -7.7493 -7.7493 -7.6300 -7.6300 -7.6294 -7.6294 -7.5169 -7.5169 -7.5166 -7.5166 -7.4469 -7.4469 -7.4408 -7.4408 -5.9373 -5.9373 -5.9373 -5.9373 -5.6904 -5.6904 -5.6904 -5.6904 2.6670 2.6670 2.6679 2.6679 2.9800 2.9800 2.9817 2.9817 k = 0.1750 0.5000 0.1750 ( 5976 PWs) bands (ev): -24.6552 -24.6552 -24.6552 -24.6552 -24.6386 -24.6386 -24.6386 -24.6386 -8.8222 -8.8222 -8.8219 -8.8219 -8.7691 -8.7691 -8.7687 -8.7687 -7.7555 -7.7555 -7.7499 -7.7499 -7.6284 -7.6284 -7.6284 -7.6284 -7.5206 -7.5206 -7.5195 -7.5195 -7.4500 -7.4500 -7.4438 -7.4438 -5.9423 -5.9423 -5.9422 -5.9422 -5.6832 -5.6832 -5.6831 -5.6831 2.6508 2.6508 2.6515 2.6515 2.9745 2.9745 2.9761 2.9761 k = 0.1625 0.5000 0.1625 ( 5964 PWs) bands (ev): -24.6556 -24.6556 -24.6556 -24.6556 -24.6382 -24.6382 -24.6382 -24.6382 -8.8214 -8.8214 -8.8211 -8.8211 -8.7660 -8.7660 -8.7656 -8.7656 -7.7556 -7.7556 -7.7500 -7.7500 -7.6281 -7.6281 -7.6273 -7.6273 -7.5235 -7.5235 -7.5216 -7.5216 -7.4532 -7.4532 -7.4468 -7.4468 -5.9471 -5.9471 -5.9471 -5.9471 -5.6763 -5.6763 -5.6763 -5.6763 2.6352 2.6352 2.6358 2.6358 2.9693 2.9693 2.9706 2.9706 k = 0.1500 0.5000 0.1500 ( 5980 PWs) bands (ev): -24.6560 -24.6560 -24.6560 -24.6560 -24.6379 -24.6379 -24.6379 -24.6379 -8.8208 -8.8208 -8.8205 -8.8205 -8.7632 -8.7632 -8.7628 -8.7628 -7.7552 -7.7552 -7.7497 -7.7497 -7.6285 -7.6285 -7.6270 -7.6270 -7.5256 -7.5256 -7.5228 -7.5228 -7.4564 -7.4564 -7.4499 -7.4499 -5.9519 -5.9519 -5.9519 -5.9519 -5.6700 -5.6700 -5.6699 -5.6699 2.6202 2.6202 2.6208 2.6208 2.9642 2.9642 2.9654 2.9654 k = 0.1375 0.5000 0.1375 ( 5984 PWs) bands (ev): -24.6563 -24.6563 -24.6563 -24.6563 -24.6375 -24.6375 -24.6375 -24.6375 -8.8203 -8.8203 -8.8200 -8.8200 -8.7606 -8.7606 -8.7602 -8.7602 -7.7544 -7.7544 -7.7490 -7.7490 -7.6296 -7.6296 -7.6274 -7.6274 -7.5268 -7.5268 -7.5232 -7.5232 -7.4596 -7.4596 -7.4530 -7.4530 -5.9565 -5.9565 -5.9565 -5.9565 -5.6640 -5.6640 -5.6640 -5.6640 2.6061 2.6061 2.6066 2.6066 2.9593 2.9593 2.9604 2.9604 k = 0.1250 0.5000 0.1250 ( 6000 PWs) bands (ev): -24.6567 -24.6567 -24.6567 -24.6567 -24.6372 -24.6372 -24.6372 -24.6372 -8.8199 -8.8199 -8.8197 -8.8197 -8.7582 -8.7582 -8.7579 -8.7579 -7.7531 -7.7531 -7.7479 -7.7479 -7.6313 -7.6313 -7.6286 -7.6286 -7.5273 -7.5273 -7.5229 -7.5229 -7.4628 -7.4628 -7.4562 -7.4562 -5.9610 -5.9610 -5.9609 -5.9609 -5.6586 -5.6586 -5.6585 -5.6585 2.5929 2.5929 2.5933 2.5933 2.9548 2.9548 2.9557 2.9557 k = 0.1125 0.5000 0.1125 ( 5986 PWs) bands (ev): -24.6570 -24.6570 -24.6570 -24.6570 -24.6369 -24.6369 -24.6369 -24.6369 -8.8196 -8.8196 -8.8194 -8.8194 -8.7560 -8.7560 -8.7557 -8.7557 -7.7515 -7.7515 -7.7464 -7.7464 -7.6335 -7.6335 -7.6304 -7.6304 -7.5268 -7.5268 -7.5218 -7.5218 -7.4659 -7.4659 -7.4592 -7.4592 -5.9651 -5.9651 -5.9650 -5.9650 -5.6535 -5.6535 -5.6535 -5.6535 2.5807 2.5807 2.5811 2.5811 2.9505 2.9505 2.9514 2.9514 k = 0.1000 0.5000 0.1000 ( 5988 PWs) bands (ev): -24.6573 -24.6573 -24.6573 -24.6573 -24.6366 -24.6366 -24.6366 -24.6366 -8.8193 -8.8193 -8.8192 -8.8192 -8.7541 -8.7541 -8.7538 -8.7538 -7.7495 -7.7495 -7.7446 -7.7446 -7.6362 -7.6362 -7.6327 -7.6327 -7.5256 -7.5256 -7.5201 -7.5201 -7.4690 -7.4690 -7.4623 -7.4623 -5.9689 -5.9689 -5.9688 -5.9688 -5.6490 -5.6490 -5.6490 -5.6490 2.5696 2.5696 2.5699 2.5699 2.9467 2.9467 2.9474 2.9474 k = 0.0875 0.5000 0.0875 ( 5984 PWs) bands (ev): -24.6575 -24.6575 -24.6575 -24.6575 -24.6364 -24.6364 -24.6364 -24.6364 -8.8192 -8.8192 -8.8190 -8.8190 -8.7523 -8.7523 -8.7521 -8.7521 -7.7473 -7.7473 -7.7427 -7.7427 -7.6391 -7.6391 -7.6355 -7.6355 -7.5239 -7.5239 -7.5180 -7.5180 -7.4721 -7.4721 -7.4654 -7.4654 -5.9724 -5.9724 -5.9723 -5.9723 -5.6450 -5.6450 -5.6450 -5.6450 2.5596 2.5596 2.5599 2.5599 2.9431 2.9431 2.9438 2.9438 k = 0.0750 0.5000 0.0750 ( 5984 PWs) bands (ev): -24.6578 -24.6578 -24.6578 -24.6578 -24.6362 -24.6362 -24.6362 -24.6362 -8.8191 -8.8191 -8.8190 -8.8190 -8.7508 -8.7508 -8.7506 -8.7506 -7.7450 -7.7450 -7.7407 -7.7407 -7.6421 -7.6421 -7.6386 -7.6386 -7.5217 -7.5217 -7.5157 -7.5157 -7.4750 -7.4750 -7.4684 -7.4684 -5.9755 -5.9755 -5.9754 -5.9754 -5.6415 -5.6415 -5.6415 -5.6415 2.5509 2.5509 2.5511 2.5511 2.9400 2.9400 2.9406 2.9406 k = 0.0625 0.5000 0.0625 ( 5988 PWs) bands (ev): -24.6580 -24.6580 -24.6580 -24.6580 -24.6360 -24.6360 -24.6360 -24.6360 -8.8191 -8.8191 -8.8189 -8.8189 -8.7496 -8.7496 -8.7494 -8.7494 -7.7426 -7.7426 -7.7387 -7.7387 -7.6450 -7.6450 -7.6417 -7.6417 -7.5193 -7.5193 -7.5132 -7.5132 -7.4778 -7.4778 -7.4714 -7.4714 -5.9782 -5.9782 -5.9781 -5.9781 -5.6385 -5.6385 -5.6385 -5.6385 2.5434 2.5434 2.5436 2.5436 2.9373 2.9373 2.9378 2.9378 k = 0.0500 0.5000 0.0500 ( 5988 PWs) bands (ev): -24.6581 -24.6581 -24.6581 -24.6581 -24.6359 -24.6359 -24.6359 -24.6359 -8.8190 -8.8190 -8.8189 -8.8189 -8.7485 -8.7485 -8.7484 -8.7484 -7.7402 -7.7402 -7.7369 -7.7369 -7.6476 -7.6476 -7.6447 -7.6447 -7.5166 -7.5166 -7.5108 -7.5108 -7.4804 -7.4804 -7.4743 -7.4743 -5.9804 -5.9804 -5.9804 -5.9804 -5.6361 -5.6361 -5.6361 -5.6361 2.5372 2.5372 2.5373 2.5373 2.9351 2.9351 2.9354 2.9354 k = 0.0375 0.5000 0.0375 ( 5974 PWs) bands (ev): -24.6582 -24.6582 -24.6582 -24.6582 -24.6357 -24.6357 -24.6357 -24.6357 -8.8190 -8.8190 -8.8190 -8.8190 -8.7477 -8.7477 -8.7476 -8.7476 -7.7381 -7.7381 -7.7354 -7.7354 -7.6498 -7.6498 -7.6474 -7.6474 -7.5139 -7.5139 -7.5088 -7.5088 -7.4824 -7.4824 -7.4771 -7.4771 -5.9822 -5.9822 -5.9822 -5.9822 -5.6341 -5.6341 -5.6341 -5.6341 2.5324 2.5324 2.5325 2.5325 2.9334 2.9334 2.9336 2.9336 k = 0.0250 0.5000 0.0250 ( 5962 PWs) bands (ev): -24.6583 -24.6583 -24.6583 -24.6583 -24.6356 -24.6356 -24.6356 -24.6356 -8.8190 -8.8190 -8.8190 -8.8190 -8.7472 -8.7472 -8.7471 -8.7471 -7.7362 -7.7362 -7.7344 -7.7344 -7.6513 -7.6513 -7.6496 -7.6496 -7.5113 -7.5113 -7.5073 -7.5073 -7.4838 -7.4838 -7.4797 -7.4797 -5.9834 -5.9834 -5.9834 -5.9834 -5.6327 -5.6327 -5.6327 -5.6327 2.5289 2.5289 2.5290 2.5290 2.9322 2.9322 2.9323 2.9323 k = 0.0125 0.5000 0.0125 ( 5942 PWs) bands (ev): -24.6583 -24.6583 -24.6583 -24.6583 -24.6355 -24.6355 -24.6355 -24.6355 -8.8190 -8.8190 -8.8190 -8.8190 -8.7468 -8.7468 -8.7468 -8.7468 -7.7348 -7.7348 -7.7339 -7.7339 -7.6520 -7.6520 -7.6512 -7.6512 -7.5091 -7.5091 -7.5069 -7.5069 -7.4842 -7.4842 -7.4820 -7.4820 -5.9841 -5.9841 -5.9841 -5.9841 -5.6319 -5.6319 -5.6319 -5.6319 2.5269 2.5269 2.5269 2.5269 2.9315 2.9315 2.9316 2.9316 k = 0.0000 0.5000-0.0000 ( 5942 PWs) bands (ev): -24.6584 -24.6584 -24.6584 -24.6584 -24.6355 -24.6355 -24.6355 -24.6355 -8.8190 -8.8190 -8.8190 -8.8190 -8.7467 -8.7467 -8.7467 -8.7467 -7.7340 -7.7340 -7.7340 -7.7340 -7.6520 -7.6520 -7.6520 -7.6520 -7.5075 -7.5075 -7.5075 -7.5075 -7.4836 -7.4836 -7.4836 -7.4836 -5.9844 -5.9844 -5.9844 -5.9844 -5.6316 -5.6316 -5.6316 -5.6316 2.5262 2.5262 2.5262 2.5262 2.9313 2.9313 2.9313 2.9313 k = 0.5000 0.5000-0.0000 ( 6024 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8011 -8.8011 -8.8011 -8.8011 -8.8004 -8.8004 -8.8004 -8.8004 -7.7146 -7.7146 -7.7146 -7.7146 -7.7074 -7.7074 -7.7074 -7.7074 -7.4661 -7.4661 -7.4661 -7.4661 -7.4593 -7.4593 -7.4593 -7.4593 -5.8100 -5.8100 -5.8100 -5.8100 -5.8099 -5.8099 -5.8099 -5.8099 2.9208 2.9208 2.9208 2.9208 2.9242 2.9242 2.9242 2.9242 k = 0.5000 0.5000 0.0179 ( 6000 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8012 -8.8012 -8.8012 -8.8012 -8.8006 -8.8006 -8.8005 -8.8005 -7.7147 -7.7147 -7.7141 -7.7141 -7.7073 -7.7073 -7.7073 -7.7073 -7.4659 -7.4659 -7.4659 -7.4659 -7.4594 -7.4594 -7.4588 -7.4588 -5.8101 -5.8101 -5.8101 -5.8101 -5.8100 -5.8100 -5.8100 -5.8100 2.9207 2.9207 2.9212 2.9212 2.9244 2.9244 2.9245 2.9245 k = 0.5000 0.5000 0.0357 ( 5984 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8018 -8.8018 -8.8018 -8.8018 -8.8012 -8.8012 -8.8010 -8.8010 -7.7146 -7.7146 -7.7134 -7.7134 -7.7069 -7.7069 -7.7069 -7.7069 -7.4653 -7.4653 -7.4653 -7.4653 -7.4591 -7.4591 -7.4580 -7.4580 -5.8105 -5.8105 -5.8105 -5.8105 -5.8105 -5.8105 -5.8104 -5.8104 2.9208 2.9208 2.9218 2.9218 2.9248 2.9248 2.9248 2.9248 k = 0.5000 0.5000 0.0536 ( 5992 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8026 -8.8026 -8.8026 -8.8026 -8.8021 -8.8021 -8.8019 -8.8019 -7.7142 -7.7142 -7.7125 -7.7125 -7.7063 -7.7063 -7.7062 -7.7062 -7.4644 -7.4644 -7.4644 -7.4644 -7.4585 -7.4585 -7.4568 -7.4568 -5.8113 -5.8113 -5.8113 -5.8113 -5.8113 -5.8113 -5.8112 -5.8112 2.9211 2.9211 2.9225 2.9225 2.9253 2.9253 2.9253 2.9253 k = 0.5000 0.5000 0.0714 ( 5972 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8038 -8.8038 -8.8038 -8.8038 -8.8033 -8.8033 -8.8031 -8.8031 -7.7136 -7.7136 -7.7112 -7.7112 -7.7054 -7.7054 -7.7054 -7.7054 -7.4631 -7.4631 -7.4631 -7.4631 -7.4575 -7.4575 -7.4553 -7.4553 -5.8123 -5.8123 -5.8123 -5.8123 -5.8123 -5.8123 -5.8122 -5.8122 2.9216 2.9216 2.9235 2.9235 2.9261 2.9261 2.9261 2.9261 k = 0.5000 0.5000 0.0893 ( 5988 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8054 -8.8054 -8.8054 -8.8054 -8.8049 -8.8049 -8.8046 -8.8046 -7.7128 -7.7128 -7.7099 -7.7099 -7.7044 -7.7044 -7.7043 -7.7043 -7.4615 -7.4615 -7.4615 -7.4615 -7.4562 -7.4562 -7.4535 -7.4535 -5.8136 -5.8136 -5.8136 -5.8136 -5.8136 -5.8136 -5.8136 -5.8136 2.9222 2.9222 2.9246 2.9246 2.9269 2.9269 2.9270 2.9270 k = 0.5000 0.5000 0.1071 ( 5980 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8072 -8.8072 -8.8072 -8.8072 -8.8067 -8.8067 -8.8064 -8.8064 -7.7117 -7.7117 -7.7082 -7.7082 -7.7031 -7.7031 -7.7031 -7.7031 -7.4595 -7.4595 -7.4595 -7.4595 -7.4546 -7.4546 -7.4514 -7.4514 -5.8152 -5.8152 -5.8152 -5.8152 -5.8152 -5.8152 -5.8151 -5.8151 2.9229 2.9229 2.9258 2.9258 2.9279 2.9279 2.9280 2.9280 k = 0.5000 0.5000 0.1250 ( 5984 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8092 -8.8092 -8.8092 -8.8092 -8.8088 -8.8088 -8.8084 -8.8084 -7.7105 -7.7105 -7.7065 -7.7065 -7.7017 -7.7017 -7.7017 -7.7017 -7.4572 -7.4572 -7.4572 -7.4572 -7.4526 -7.4526 -7.4489 -7.4489 -5.8171 -5.8171 -5.8171 -5.8171 -5.8171 -5.8171 -5.8170 -5.8170 2.9237 2.9237 2.9270 2.9270 2.9289 2.9289 2.9290 2.9290 k = 0.5000 0.5000 0.1429 ( 5980 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8115 -8.8115 -8.8115 -8.8115 -8.8111 -8.8111 -8.8107 -8.8107 -7.7090 -7.7090 -7.7045 -7.7045 -7.7001 -7.7001 -7.7001 -7.7001 -7.4546 -7.4546 -7.4546 -7.4546 -7.4503 -7.4503 -7.4462 -7.4462 -5.8192 -5.8192 -5.8192 -5.8192 -5.8192 -5.8192 -5.8191 -5.8191 2.9245 2.9245 2.9283 2.9283 2.9300 2.9300 2.9301 2.9301 k = 0.5000 0.5000 0.1607 ( 5996 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -8.8141 -8.8141 -8.8140 -8.8140 -8.8137 -8.8137 -8.8132 -8.8132 -7.7075 -7.7075 -7.7025 -7.7025 -7.6985 -7.6985 -7.6985 -7.6985 -7.4518 -7.4518 -7.4518 -7.4518 -7.4478 -7.4478 -7.4432 -7.4432 -5.8216 -5.8216 -5.8215 -5.8215 -5.8215 -5.8215 -5.8214 -5.8214 2.9253 2.9253 2.9295 2.9295 2.9310 2.9310 2.9311 2.9311 k = 0.5000 0.5000 0.1786 ( 5996 PWs) bands (ev): -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6469 -24.6468 -24.6468 -8.8167 -8.8167 -8.8167 -8.8167 -8.8164 -8.8164 -8.8159 -8.8159 -7.7059 -7.7059 -7.7004 -7.7004 -7.6967 -7.6967 -7.6967 -7.6967 -7.4487 -7.4487 -7.4487 -7.4487 -7.4451 -7.4451 -7.4400 -7.4400 -5.8240 -5.8240 -5.8240 -5.8240 -5.8239 -5.8239 -5.8239 -5.8239 2.9261 2.9261 2.9307 2.9307 2.9320 2.9320 2.9321 2.9321 k = 0.5000 0.5000 0.1964 ( 5988 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8195 -8.8195 -8.8195 -8.8195 -8.8192 -8.8192 -8.8187 -8.8187 -7.7042 -7.7042 -7.6983 -7.6983 -7.6949 -7.6949 -7.6949 -7.6949 -7.4453 -7.4453 -7.4453 -7.4453 -7.4420 -7.4420 -7.4366 -7.4366 -5.8266 -5.8266 -5.8266 -5.8266 -5.8265 -5.8265 -5.8265 -5.8265 2.9268 2.9268 2.9318 2.9318 2.9329 2.9329 2.9330 2.9330 k = 0.5000 0.5000 0.2143 ( 5972 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8224 -8.8224 -8.8224 -8.8224 -8.8222 -8.8222 -8.8215 -8.8215 -7.7024 -7.7024 -7.6961 -7.6961 -7.6931 -7.6931 -7.6931 -7.6931 -7.4417 -7.4417 -7.4417 -7.4417 -7.4388 -7.4388 -7.4330 -7.4330 -5.8293 -5.8293 -5.8292 -5.8292 -5.8292 -5.8292 -5.8292 -5.8292 2.9275 2.9275 2.9327 2.9327 2.9337 2.9337 2.9338 2.9338 k = 0.5000 0.5000 0.2321 ( 5976 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8254 -8.8254 -8.8254 -8.8254 -8.8251 -8.8251 -8.8245 -8.8245 -7.7006 -7.7006 -7.6939 -7.6939 -7.6913 -7.6913 -7.6913 -7.6913 -7.4381 -7.4381 -7.4381 -7.4381 -7.4355 -7.4355 -7.4293 -7.4293 -5.8322 -5.8322 -5.8321 -5.8321 -5.8320 -5.8320 -5.8320 -5.8320 2.9280 2.9280 2.9335 2.9335 2.9344 2.9344 2.9344 2.9344 k = 0.5000 0.5000 0.2500 ( 5972 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8284 -8.8284 -8.8284 -8.8284 -8.8282 -8.8282 -8.8275 -8.8275 -7.6989 -7.6989 -7.6918 -7.6918 -7.6895 -7.6895 -7.6895 -7.6895 -7.4343 -7.4343 -7.4343 -7.4343 -7.4321 -7.4321 -7.4255 -7.4255 -5.8350 -5.8350 -5.8349 -5.8349 -5.8349 -5.8349 -5.8348 -5.8348 2.9284 2.9284 2.9341 2.9341 2.9348 2.9348 2.9349 2.9349 k = 0.5000 0.5000 0.2679 ( 5972 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8313 -8.8313 -8.8313 -8.8313 -8.8311 -8.8311 -8.8304 -8.8304 -7.6972 -7.6972 -7.6898 -7.6898 -7.6878 -7.6878 -7.6878 -7.6878 -7.4305 -7.4305 -7.4305 -7.4305 -7.4286 -7.4286 -7.4217 -7.4217 -5.8379 -5.8379 -5.8377 -5.8377 -5.8377 -5.8377 -5.8377 -5.8377 2.9286 2.9286 2.9346 2.9346 2.9352 2.9352 2.9352 2.9352 k = 0.5000 0.5000 0.2857 ( 5972 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8342 -8.8342 -8.8342 -8.8342 -8.8341 -8.8341 -8.8333 -8.8333 -7.6955 -7.6955 -7.6879 -7.6879 -7.6862 -7.6862 -7.6862 -7.6862 -7.4268 -7.4268 -7.4267 -7.4267 -7.4250 -7.4250 -7.4180 -7.4180 -5.8408 -5.8408 -5.8406 -5.8406 -5.8406 -5.8406 -5.8405 -5.8405 2.9287 2.9287 2.9348 2.9348 2.9353 2.9353 2.9354 2.9354 k = 0.5000 0.5000 0.3036 ( 5984 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8370 -8.8370 -8.8370 -8.8370 -8.8369 -8.8369 -8.8361 -8.8361 -7.6940 -7.6940 -7.6861 -7.6861 -7.6846 -7.6846 -7.6846 -7.6846 -7.4230 -7.4230 -7.4230 -7.4230 -7.4216 -7.4216 -7.4143 -7.4143 -5.8436 -5.8436 -5.8434 -5.8434 -5.8434 -5.8434 -5.8433 -5.8433 2.9286 2.9286 2.9349 2.9349 2.9353 2.9353 2.9353 2.9353 k = 0.5000 0.5000 0.3214 ( 5980 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8397 -8.8397 -8.8397 -8.8397 -8.8396 -8.8396 -8.8388 -8.8388 -7.6925 -7.6925 -7.6844 -7.6844 -7.6832 -7.6832 -7.6832 -7.6832 -7.4194 -7.4194 -7.4194 -7.4194 -7.4182 -7.4182 -7.4107 -7.4107 -5.8463 -5.8463 -5.8461 -5.8461 -5.8461 -5.8461 -5.8460 -5.8460 2.9285 2.9285 2.9349 2.9349 2.9352 2.9352 2.9352 2.9352 k = 0.5000 0.5000 0.3393 ( 5980 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8422 -8.8422 -8.8422 -8.8422 -8.8421 -8.8421 -8.8413 -8.8413 -7.6912 -7.6912 -7.6828 -7.6828 -7.6818 -7.6818 -7.6818 -7.6818 -7.4159 -7.4159 -7.4159 -7.4159 -7.4150 -7.4150 -7.4072 -7.4072 -5.8489 -5.8489 -5.8486 -5.8486 -5.8486 -5.8486 -5.8486 -5.8486 2.9283 2.9283 2.9348 2.9348 2.9350 2.9350 2.9350 2.9350 k = 0.5000 0.5000 0.3571 ( 5972 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8446 -8.8446 -8.8446 -8.8446 -8.8445 -8.8445 -8.8437 -8.8437 -7.6899 -7.6899 -7.6814 -7.6814 -7.6806 -7.6806 -7.6806 -7.6806 -7.4127 -7.4127 -7.4127 -7.4127 -7.4119 -7.4119 -7.4040 -7.4040 -5.8513 -5.8513 -5.8510 -5.8510 -5.8510 -5.8510 -5.8510 -5.8510 2.9281 2.9281 2.9346 2.9346 2.9347 2.9347 2.9348 2.9348 k = 0.5000 0.5000 0.3750 ( 5964 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8467 -8.8467 -8.8467 -8.8467 -8.8466 -8.8466 -8.8458 -8.8458 -7.6888 -7.6888 -7.6801 -7.6801 -7.6795 -7.6795 -7.6795 -7.6795 -7.4097 -7.4097 -7.4097 -7.4097 -7.4091 -7.4091 -7.4010 -7.4010 -5.8534 -5.8534 -5.8532 -5.8532 -5.8532 -5.8532 -5.8532 -5.8532 2.9278 2.9278 2.9343 2.9343 2.9344 2.9344 2.9345 2.9345 k = 0.5000 0.5000 0.3929 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8486 -8.8486 -8.8486 -8.8486 -8.8485 -8.8485 -8.8477 -8.8477 -7.6878 -7.6878 -7.6790 -7.6790 -7.6785 -7.6785 -7.6785 -7.6785 -7.4069 -7.4069 -7.4069 -7.4069 -7.4065 -7.4065 -7.3983 -7.3983 -5.8554 -5.8554 -5.8551 -5.8551 -5.8551 -5.8551 -5.8551 -5.8551 2.9275 2.9275 2.9340 2.9340 2.9341 2.9341 2.9341 2.9341 k = 0.5000 0.5000 0.4107 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8502 -8.8502 -8.8502 -8.8502 -8.8502 -8.8502 -8.8493 -8.8493 -7.6869 -7.6869 -7.6780 -7.6780 -7.6777 -7.6777 -7.6777 -7.6777 -7.4046 -7.4046 -7.4046 -7.4046 -7.4043 -7.4043 -7.3960 -7.3960 -5.8571 -5.8571 -5.8568 -5.8568 -5.8568 -5.8568 -5.8568 -5.8568 2.9271 2.9271 2.9337 2.9337 2.9338 2.9338 2.9338 2.9338 k = 0.5000 0.5000 0.4286 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8516 -8.8516 -8.8516 -8.8516 -8.8516 -8.8516 -8.8507 -8.8507 -7.6862 -7.6862 -7.6772 -7.6772 -7.6770 -7.6770 -7.6770 -7.6770 -7.4026 -7.4026 -7.4026 -7.4026 -7.4024 -7.4024 -7.3940 -7.3940 -5.8586 -5.8586 -5.8583 -5.8583 -5.8583 -5.8583 -5.8583 -5.8583 2.9268 2.9268 2.9334 2.9334 2.9335 2.9335 2.9335 2.9335 k = 0.5000 0.5000 0.4464 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8527 -8.8527 -8.8527 -8.8527 -8.8527 -8.8527 -8.8518 -8.8518 -7.6857 -7.6857 -7.6766 -7.6766 -7.6765 -7.6765 -7.6765 -7.6765 -7.4010 -7.4010 -7.4010 -7.4010 -7.4009 -7.4009 -7.3925 -7.3925 -5.8597 -5.8597 -5.8594 -5.8594 -5.8594 -5.8594 -5.8594 -5.8594 2.9266 2.9266 2.9332 2.9332 2.9332 2.9332 2.9332 2.9332 k = 0.5000 0.5000 0.4643 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8534 -8.8534 -8.8534 -8.8534 -8.8534 -8.8534 -8.8526 -8.8526 -7.6853 -7.6853 -7.6762 -7.6762 -7.6761 -7.6761 -7.6761 -7.6761 -7.3999 -7.3999 -7.3999 -7.3999 -7.3998 -7.3998 -7.3914 -7.3914 -5.8605 -5.8605 -5.8602 -5.8602 -5.8602 -5.8602 -5.8602 -5.8602 2.9264 2.9264 2.9330 2.9330 2.9330 2.9330 2.9330 2.9330 k = 0.5000 0.5000 0.4821 ( 5956 PWs) bands (ev): -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -24.6467 -8.8539 -8.8539 -8.8539 -8.8539 -8.8539 -8.8539 -8.8530 -8.8530 -7.6850 -7.6850 -7.6759 -7.6759 -7.6759 -7.6759 -7.6759 -7.6759 -7.3992 -7.3992 -7.3992 -7.3992 -7.3992 -7.3992 -7.3907 -7.3907 -5.8610 -5.8610 -5.8607 -5.8607 -5.8607 -5.8607 -5.8607 -5.8607 2.9263 2.9263 2.9329 2.9329 2.9329 2.9329 2.9329 2.9329 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -24.6468 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8541 -8.8532 -8.8532 -7.6851 -7.6851 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.6760 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3990 -7.3905 -7.3905 -5.8613 -5.8613 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 -5.8610 2.9262 2.9262 2.9327 2.9327 2.9327 2.9327 2.9327 2.9327 Writing output data file N2.save init_run : 0.19s CPU 0.83s WALL ( 1 calls) electrons : 106.20s CPU 107.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.57s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 106.20s CPU 107.62s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 219 calls) cegterg : 96.98s CPU 98.08s WALL ( 328 calls) Called by sum_band: Called by *egterg: h_psi : 59.62s CPU 60.40s WALL ( 5922 calls) s_psi : 1.93s CPU 1.99s WALL ( 5922 calls) g_psi : 0.19s CPU 0.20s WALL ( 5375 calls) cdiaghg : 31.04s CPU 31.28s WALL ( 5594 calls) cegterg:over : 4.12s CPU 4.16s WALL ( 5375 calls) cegterg:upda : 4.01s CPU 4.07s WALL ( 5375 calls) cegterg:last : 1.98s CPU 1.99s WALL ( 766 calls) cdiaghg:chol : 1.70s CPU 1.74s WALL ( 5594 calls) cdiaghg:inve : 1.11s CPU 1.09s WALL ( 5594 calls) cdiaghg:para : 1.74s CPU 1.74s WALL ( 11188 calls) Called by h_psi: h_psi:vloc : 54.22s CPU 54.93s WALL ( 5922 calls) h_psi:vnl : 5.20s CPU 5.26s WALL ( 5922 calls) add_vuspsi : 2.16s CPU 2.12s WALL ( 5922 calls) General routines calbec : 3.02s CPU 3.12s WALL ( 5922 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 50.56s CPU 51.26s WALL ( 473652 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.18s WALL ( 438 calls) Parallel routines fft_scatter : 16.22s CPU 16.65s WALL ( 473675 calls) PWSCF : 1m57.97s CPU 2m12.33s WALL This run was terminated on: 20:58: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=