Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:11:54 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HC.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 26 7 2130 888 133 Max 49 27 8 2135 903 140 Sum 3457 1941 553 153411 64589 9843 bravais-lattice index = 14 lattice parameter (alat) = 11.5368 a.u. unit-cell volume = 1535.5131 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.536777 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 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= 203 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0049261 k( 3) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0049261 k( 4) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0049261 k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0049261 k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0049261 k( 7) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0049261 k( 8) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0049261 k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0049261 k( 10) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0049261 k( 11) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0049261 k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0049261 k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0049261 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0049261 k( 15) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0049261 k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0049261 k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0049261 k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0049261 k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0049261 k( 20) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0049261 k( 21) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0049261 k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0049261 k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0049261 k( 24) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0049261 k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0049261 k( 26) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0049261 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0049261 k( 30) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0049261 k( 31) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0049261 k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0049261 k( 33) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0049261 k( 34) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0049261 k( 35) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0049261 k( 36) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0049261 k( 37) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0049261 k( 38) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0049261 k( 39) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0049261 k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0049261 k( 41) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0049261 k( 42) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0049261 k( 43) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0049261 k( 44) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0049261 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0049261 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0049261 k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0049261 k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0049261 k( 49) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0049261 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0049261 k( 51) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0049261 k( 52) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0049261 k( 53) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0049261 k( 54) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 55) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 56) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0049261 k( 57) = ( 0.4729730 0.4729730 -0.0000000), wk = 0.0049261 k( 58) = ( 0.4594595 0.4594595 -0.0000000), wk = 0.0049261 k( 59) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0049261 k( 60) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0049261 k( 61) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0049261 k( 62) = ( 0.4054054 0.4054054 -0.0000000), wk = 0.0049261 k( 63) = ( 0.3918919 0.3918919 -0.0000000), wk = 0.0049261 k( 64) = ( 0.3783784 0.3783784 -0.0000000), wk = 0.0049261 k( 65) = ( 0.3648649 0.3648649 -0.0000000), wk = 0.0049261 k( 66) = ( 0.3513514 0.3513513 -0.0000000), wk = 0.0049261 k( 67) = ( 0.3378378 0.3378378 -0.0000000), wk = 0.0049261 k( 68) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0049261 k( 69) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0049261 k( 70) = ( 0.2972973 0.2972973 -0.0000000), wk = 0.0049261 k( 71) = ( 0.2837838 0.2837838 -0.0000000), wk = 0.0049261 k( 72) = ( 0.2702703 0.2702703 -0.0000000), wk = 0.0049261 k( 73) = ( 0.2567568 0.2567568 -0.0000000), wk = 0.0049261 k( 74) = ( 0.2432432 0.2432432 -0.0000000), wk = 0.0049261 k( 75) = ( 0.2297297 0.2297297 -0.0000000), wk = 0.0049261 k( 76) = ( 0.2162162 0.2162162 -0.0000000), wk = 0.0049261 k( 77) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0049261 k( 78) = ( 0.1891892 0.1891892 -0.0000000), wk = 0.0049261 k( 79) = ( 0.1756757 0.1756757 -0.0000000), wk = 0.0049261 k( 80) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0049261 k( 81) = ( 0.1486486 0.1486486 -0.0000000), wk = 0.0049261 k( 82) = ( 0.1351351 0.1351351 -0.0000000), wk = 0.0049261 k( 83) = ( 0.1216216 0.1216216 -0.0000000), wk = 0.0049261 k( 84) = ( 0.1081081 0.1081081 -0.0000000), wk = 0.0049261 k( 85) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0049261 k( 86) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0049261 k( 87) = ( 0.0675676 0.0675676 -0.0000000), wk = 0.0049261 k( 88) = ( 0.0540540 0.0540540 -0.0000000), wk = 0.0049261 k( 89) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0049261 k( 90) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0049261 k( 91) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049261 k( 95) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049261 k( 96) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049261 k( 97) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049261 k( 98) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049261 k( 99) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049261 k( 100) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049261 k( 101) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049261 k( 102) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049261 k( 103) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049261 k( 104) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049261 k( 105) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049261 k( 106) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049261 k( 107) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049261 k( 108) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049261 k( 109) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049261 k( 110) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049261 k( 111) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049261 k( 112) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049261 k( 113) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049261 k( 114) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049261 k( 115) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049261 k( 116) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049261 k( 117) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049261 k( 118) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049261 k( 119) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049261 k( 120) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049261 k( 121) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049261 k( 122) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049261 k( 123) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049261 k( 124) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049261 k( 125) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049261 k( 126) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049261 k( 127) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049261 k( 128) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049261 k( 129) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049261 k( 130) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049261 k( 131) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049261 k( 132) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049261 k( 133) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049261 k( 134) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049261 k( 135) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049261 k( 136) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049261 k( 137) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049261 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 140) = ( 0.4864865 0.5000000 0.4864865), wk = 0.0049261 k( 141) = ( 0.4729730 0.5000000 0.4729730), wk = 0.0049261 k( 142) = ( 0.4594595 0.5000000 0.4594595), wk = 0.0049261 k( 143) = ( 0.4459459 0.5000000 0.4459459), wk = 0.0049261 k( 144) = ( 0.4324324 0.5000000 0.4324324), wk = 0.0049261 k( 145) = ( 0.4189189 0.5000000 0.4189189), wk = 0.0049261 k( 146) = ( 0.4054054 0.5000000 0.4054054), wk = 0.0049261 k( 147) = ( 0.3918919 0.5000000 0.3918919), wk = 0.0049261 k( 148) = ( 0.3783784 0.5000000 0.3783784), wk = 0.0049261 k( 149) = ( 0.3648649 0.5000000 0.3648649), wk = 0.0049261 k( 150) = ( 0.3513514 0.5000000 0.3513513), wk = 0.0049261 k( 151) = ( 0.3378378 0.5000000 0.3378378), wk = 0.0049261 k( 152) = ( 0.3243243 0.5000000 0.3243243), wk = 0.0049261 k( 153) = ( 0.3108108 0.5000000 0.3108108), wk = 0.0049261 k( 154) = ( 0.2972973 0.5000000 0.2972973), wk = 0.0049261 k( 155) = ( 0.2837838 0.5000000 0.2837838), wk = 0.0049261 k( 156) = ( 0.2702703 0.5000000 0.2702703), wk = 0.0049261 k( 157) = ( 0.2567568 0.5000000 0.2567568), wk = 0.0049261 k( 158) = ( 0.2432432 0.5000000 0.2432432), wk = 0.0049261 k( 159) = ( 0.2297297 0.5000000 0.2297297), wk = 0.0049261 k( 160) = ( 0.2162162 0.5000000 0.2162162), wk = 0.0049261 k( 161) = ( 0.2027027 0.5000000 0.2027027), wk = 0.0049261 k( 162) = ( 0.1891892 0.5000000 0.1891892), wk = 0.0049261 k( 163) = ( 0.1756757 0.5000000 0.1756757), wk = 0.0049261 k( 164) = ( 0.1621622 0.5000000 0.1621622), wk = 0.0049261 k( 165) = ( 0.1486486 0.5000000 0.1486486), wk = 0.0049261 k( 166) = ( 0.1351351 0.5000000 0.1351351), wk = 0.0049261 k( 167) = ( 0.1216216 0.5000000 0.1216216), wk = 0.0049261 k( 168) = ( 0.1081081 0.5000000 0.1081081), wk = 0.0049261 k( 169) = ( 0.0945946 0.5000000 0.0945946), wk = 0.0049261 k( 170) = ( 0.0810811 0.5000000 0.0810811), wk = 0.0049261 k( 171) = ( 0.0675676 0.5000000 0.0675676), wk = 0.0049261 k( 172) = ( 0.0540540 0.5000000 0.0540540), wk = 0.0049261 k( 173) = ( 0.0405405 0.5000000 0.0405405), wk = 0.0049261 k( 174) = ( 0.0270270 0.5000000 0.0270270), wk = 0.0049261 k( 175) = ( 0.0135135 0.5000000 0.0135135), wk = 0.0049261 k( 176) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 177) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 178) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049261 k( 179) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049261 k( 180) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049261 k( 181) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049261 k( 182) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049261 k( 183) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049261 k( 184) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049261 k( 185) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049261 k( 186) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049261 k( 187) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049261 k( 188) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049261 k( 189) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049261 k( 190) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049261 k( 191) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049261 k( 192) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049261 k( 193) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049261 k( 194) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049261 k( 195) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049261 k( 196) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049261 k( 197) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049261 k( 198) = ( 0.5000000 0.5000000 0.4038461), wk = 0.0049261 k( 199) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049261 k( 200) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049261 k( 201) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049261 k( 202) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049261 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0049261 k( 3) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0049261 k( 4) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0049261 k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0049261 k( 6) = ( 0.0000000 0.0961538 0.0000000), wk = 0.0049261 k( 7) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0049261 k( 8) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0049261 k( 9) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0049261 k( 10) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0049261 k( 11) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0049261 k( 12) = ( 0.0000000 0.2115385 0.0000000), wk = 0.0049261 k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0049261 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0049261 k( 15) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0049261 k( 16) = ( 0.0000000 0.2884615 0.0000000), wk = 0.0049261 k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0049261 k( 18) = ( 0.0000000 0.3269231 0.0000000), wk = 0.0049261 k( 19) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0049261 k( 20) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0049261 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0049261 k( 22) = ( 0.0000000 0.4038462 0.0000000), wk = 0.0049261 k( 23) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0049261 k( 24) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0049261 k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0049261 k( 26) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0049261 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 29) = ( 0.0192308 0.5000000 0.0000000), wk = 0.0049261 k( 30) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0049261 k( 31) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0049261 k( 32) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0049261 k( 33) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0049261 k( 34) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0049261 k( 35) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0049261 k( 36) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0049261 k( 37) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0049261 k( 38) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0049261 k( 39) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0049261 k( 40) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0049261 k( 41) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0049261 k( 42) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0049261 k( 43) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0049261 k( 44) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0049261 k( 45) = ( 0.3269231 0.5000000 0.0000000), wk = 0.0049261 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0049261 k( 47) = ( 0.3653846 0.5000000 0.0000000), wk = 0.0049261 k( 48) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0049261 k( 49) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0049261 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0049261 k( 51) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0049261 k( 52) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0049261 k( 53) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0049261 k( 54) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 56) = ( 0.4864865 0.4864865 0.0000000), wk = 0.0049261 k( 57) = ( 0.4729730 0.4729730 0.0000000), wk = 0.0049261 k( 58) = ( 0.4594595 0.4594595 0.0000000), wk = 0.0049261 k( 59) = ( 0.4459459 0.4459459 0.0000000), wk = 0.0049261 k( 60) = ( 0.4324324 0.4324324 0.0000000), wk = 0.0049261 k( 61) = ( 0.4189189 0.4189189 0.0000000), wk = 0.0049261 k( 62) = ( 0.4054054 0.4054054 0.0000000), wk = 0.0049261 k( 63) = ( 0.3918919 0.3918919 0.0000000), wk = 0.0049261 k( 64) = ( 0.3783784 0.3783784 0.0000000), wk = 0.0049261 k( 65) = ( 0.3648649 0.3648649 0.0000000), wk = 0.0049261 k( 66) = ( 0.3513514 0.3513514 -0.0000000), wk = 0.0049261 k( 67) = ( 0.3378378 0.3378378 0.0000000), wk = 0.0049261 k( 68) = ( 0.3243243 0.3243243 0.0000000), wk = 0.0049261 k( 69) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0049261 k( 70) = ( 0.2972973 0.2972973 0.0000000), wk = 0.0049261 k( 71) = ( 0.2837838 0.2837838 0.0000000), wk = 0.0049261 k( 72) = ( 0.2702703 0.2702703 0.0000000), wk = 0.0049261 k( 73) = ( 0.2567568 0.2567568 0.0000000), wk = 0.0049261 k( 74) = ( 0.2432432 0.2432432 0.0000000), wk = 0.0049261 k( 75) = ( 0.2297297 0.2297297 0.0000000), wk = 0.0049261 k( 76) = ( 0.2162162 0.2162162 0.0000000), wk = 0.0049261 k( 77) = ( 0.2027027 0.2027027 0.0000000), wk = 0.0049261 k( 78) = ( 0.1891892 0.1891892 0.0000000), wk = 0.0049261 k( 79) = ( 0.1756757 0.1756757 0.0000000), wk = 0.0049261 k( 80) = ( 0.1621622 0.1621622 0.0000000), wk = 0.0049261 k( 81) = ( 0.1486486 0.1486486 0.0000000), wk = 0.0049261 k( 82) = ( 0.1351351 0.1351351 0.0000000), wk = 0.0049261 k( 83) = ( 0.1216216 0.1216216 0.0000000), wk = 0.0049261 k( 84) = ( 0.1081081 0.1081081 0.0000000), wk = 0.0049261 k( 85) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0049261 k( 86) = ( 0.0810811 0.0810811 0.0000000), wk = 0.0049261 k( 87) = ( 0.0675676 0.0675676 0.0000000), wk = 0.0049261 k( 88) = ( 0.0540540 0.0540540 0.0000000), wk = 0.0049261 k( 89) = ( 0.0405405 0.0405405 0.0000000), wk = 0.0049261 k( 90) = ( 0.0270270 0.0270270 0.0000000), wk = 0.0049261 k( 91) = ( 0.0135135 0.0135135 0.0000000), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049261 k( 95) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049261 k( 96) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049261 k( 97) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049261 k( 98) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049261 k( 99) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049261 k( 100) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049261 k( 101) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049261 k( 102) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049261 k( 103) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049261 k( 104) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049261 k( 105) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049261 k( 106) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049261 k( 107) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049261 k( 108) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049261 k( 109) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049261 k( 110) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049261 k( 111) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049261 k( 112) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049261 k( 113) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049261 k( 114) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049261 k( 115) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049261 k( 116) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049261 k( 117) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049261 k( 118) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049261 k( 119) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049261 k( 120) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049261 k( 121) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049261 k( 122) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049261 k( 123) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049261 k( 124) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049261 k( 125) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049261 k( 126) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049261 k( 127) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049261 k( 128) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049261 k( 129) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049261 k( 130) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049261 k( 131) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049261 k( 132) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049261 k( 133) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049261 k( 134) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049261 k( 135) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049261 k( 136) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049261 k( 137) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049261 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 140) = ( 0.4864865 0.5000000 0.4864865), wk = 0.0049261 k( 141) = ( 0.4729730 0.5000000 0.4729730), wk = 0.0049261 k( 142) = ( 0.4594595 0.5000000 0.4594595), wk = 0.0049261 k( 143) = ( 0.4459459 0.5000000 0.4459459), wk = 0.0049261 k( 144) = ( 0.4324324 0.5000000 0.4324324), wk = 0.0049261 k( 145) = ( 0.4189189 0.5000000 0.4189189), wk = 0.0049261 k( 146) = ( 0.4054054 0.5000000 0.4054054), wk = 0.0049261 k( 147) = ( 0.3918919 0.5000000 0.3918919), wk = 0.0049261 k( 148) = ( 0.3783784 0.5000000 0.3783784), wk = 0.0049261 k( 149) = ( 0.3648649 0.5000000 0.3648649), wk = 0.0049261 k( 150) = ( 0.3513514 0.5000000 0.3513514), wk = 0.0049261 k( 151) = ( 0.3378378 0.5000000 0.3378378), wk = 0.0049261 k( 152) = ( 0.3243243 0.5000000 0.3243243), wk = 0.0049261 k( 153) = ( 0.3108108 0.5000000 0.3108108), wk = 0.0049261 k( 154) = ( 0.2972973 0.5000000 0.2972973), wk = 0.0049261 k( 155) = ( 0.2837838 0.5000000 0.2837838), wk = 0.0049261 k( 156) = ( 0.2702703 0.5000000 0.2702703), wk = 0.0049261 k( 157) = ( 0.2567568 0.5000000 0.2567568), wk = 0.0049261 k( 158) = ( 0.2432432 0.5000000 0.2432432), wk = 0.0049261 k( 159) = ( 0.2297297 0.5000000 0.2297297), wk = 0.0049261 k( 160) = ( 0.2162162 0.5000000 0.2162162), wk = 0.0049261 k( 161) = ( 0.2027027 0.5000000 0.2027027), wk = 0.0049261 k( 162) = ( 0.1891892 0.5000000 0.1891892), wk = 0.0049261 k( 163) = ( 0.1756757 0.5000000 0.1756757), wk = 0.0049261 k( 164) = ( 0.1621622 0.5000000 0.1621622), wk = 0.0049261 k( 165) = ( 0.1486486 0.5000000 0.1486486), wk = 0.0049261 k( 166) = ( 0.1351351 0.5000000 0.1351351), wk = 0.0049261 k( 167) = ( 0.1216216 0.5000000 0.1216216), wk = 0.0049261 k( 168) = ( 0.1081081 0.5000000 0.1081081), wk = 0.0049261 k( 169) = ( 0.0945946 0.5000000 0.0945946), wk = 0.0049261 k( 170) = ( 0.0810811 0.5000000 0.0810811), wk = 0.0049261 k( 171) = ( 0.0675676 0.5000000 0.0675676), wk = 0.0049261 k( 172) = ( 0.0540540 0.5000000 0.0540540), wk = 0.0049261 k( 173) = ( 0.0405405 0.5000000 0.0405405), wk = 0.0049261 k( 174) = ( 0.0270270 0.5000000 0.0270270), wk = 0.0049261 k( 175) = ( 0.0135135 0.5000000 0.0135135), wk = 0.0049261 k( 176) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 177) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 178) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049261 k( 179) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049261 k( 180) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049261 k( 181) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049261 k( 182) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049261 k( 183) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049261 k( 184) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049261 k( 185) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049261 k( 186) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049261 k( 187) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049261 k( 188) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049261 k( 189) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049261 k( 190) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049261 k( 191) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049261 k( 192) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049261 k( 193) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049261 k( 194) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049261 k( 195) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049261 k( 196) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049261 k( 197) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049261 k( 198) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0049261 k( 199) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049261 k( 200) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049261 k( 201) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049261 k( 202) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049261 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 Dense grid: 153411 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 64589 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 240, 48) NL pseudopotentials 0.23 Mb ( 120, 128) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2132) G-vector shells 0.00 Mb ( 616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 240, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.19 Mb ( 128, 2, 48) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./HC.save/charge-density.dat Starting wfc are 80 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 5.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 total cpu time spent up to now is 8.8 secs Computing kpt #: 7 total cpu time spent up to now is 10.4 secs Computing kpt #: 8 total cpu time spent up to now is 11.8 secs Computing kpt #: 9 total cpu time spent up to now is 13.2 secs Computing kpt #: 10 total cpu time spent up to now is 14.4 secs Computing kpt #: 11 total cpu time spent up to now is 15.4 secs Computing kpt #: 12 total cpu time spent up to now is 16.6 secs Computing kpt #: 13 total cpu time spent up to now is 17.9 secs Computing kpt #: 14 total cpu time spent up to now is 18.7 secs Computing kpt #: 15 total cpu time spent up to now is 19.5 secs Computing kpt #: 16 total cpu time spent up to now is 20.3 secs Computing kpt #: 17 total cpu time spent up to now is 21.1 secs Computing kpt #: 18 total cpu time spent up to now is 21.9 secs Computing kpt #: 19 total cpu time spent up to now is 22.7 secs Computing kpt #: 20 total cpu time spent up to now is 23.5 secs Computing kpt #: 21 total cpu time spent up to now is 24.3 secs Computing kpt #: 22 total cpu time spent up to now is 25.0 secs Computing kpt #: 23 total cpu time spent up to now is 25.8 secs Computing kpt #: 24 total cpu time spent up to now is 26.8 secs Computing kpt #: 25 total cpu time spent up to now is 27.5 secs Computing kpt #: 26 total cpu time spent up to now is 28.3 secs Computing kpt #: 27 total cpu time spent up to now is 29.0 secs Computing kpt #: 28 total cpu time spent up to now is 29.7 secs Computing kpt #: 29 total cpu time spent up to now is 30.4 secs Computing kpt #: 30 total cpu time spent up to now is 31.1 secs Computing kpt #: 31 total cpu time spent up to now is 32.1 secs Computing kpt #: 32 total cpu time spent up to now is 32.8 secs Computing kpt #: 33 total cpu time spent up to now is 33.5 secs Computing kpt #: 34 total cpu time spent up to now is 34.2 secs Computing kpt #: 35 total cpu time spent up to now is 34.9 secs Computing kpt #: 36 total cpu time spent up to now is 35.6 secs Computing kpt #: 37 total cpu time spent up to now is 36.4 secs Computing kpt #: 38 total cpu time spent up to now is 37.1 secs Computing kpt #: 39 total cpu time spent up to now is 37.8 secs Computing kpt #: 40 total cpu time spent up to now is 38.6 secs Computing kpt #: 41 total cpu time spent up to now is 39.3 secs Computing kpt #: 42 total cpu time spent up to now is 40.0 secs Computing kpt #: 43 total cpu time spent up to now is 40.7 secs Computing kpt #: 44 total cpu time spent up to now is 41.5 secs Computing kpt #: 45 total cpu time spent up to now is 42.3 secs Computing kpt #: 46 total cpu time spent up to now is 43.0 secs Computing kpt #: 47 total cpu time spent up to now is 43.8 secs Computing kpt #: 48 total cpu time spent up to now is 44.5 secs Computing kpt #: 49 total cpu time spent up to now is 45.2 secs Computing kpt #: 50 total cpu time spent up to now is 45.9 secs Computing kpt #: 51 total cpu time spent up to now is 46.6 secs Computing kpt #: 52 total cpu time spent up to now is 47.3 secs Computing kpt #: 53 total cpu time spent up to now is 48.0 secs Computing kpt #: 54 total cpu time spent up to now is 48.7 secs Computing kpt #: 55 total cpu time spent up to now is 49.4 secs Computing kpt #: 56 total cpu time spent up to now is 50.0 secs Computing kpt #: 57 total cpu time spent up to now is 50.7 secs Computing kpt #: 58 total cpu time spent up to now is 51.4 secs Computing kpt #: 59 total cpu time spent up to now is 52.1 secs Computing kpt #: 60 total cpu time spent up to now is 52.9 secs Computing kpt #: 61 total cpu time spent up to now is 54.0 secs Computing kpt #: 62 total cpu time spent up to now is 54.7 secs Computing kpt #: 63 total cpu time spent up to now is 55.7 secs Computing kpt #: 64 total cpu time spent up to now is 56.4 secs Computing kpt #: 65 total cpu time spent up to now is 57.2 secs Computing kpt #: 66 total cpu time spent up to now is 58.0 secs Computing kpt #: 67 total cpu time spent up to now is 58.7 secs Computing kpt #: 68 total cpu time spent up to now is 59.8 secs Computing kpt #: 69 total cpu time spent up to now is 60.5 secs Computing kpt #: 70 total cpu time spent up to now is 61.2 secs Computing kpt #: 71 total cpu time spent up to now is 62.2 secs Computing kpt #: 72 total cpu time spent up to now is 62.9 secs Computing kpt #: 73 total cpu time spent up to now is 63.6 secs Computing kpt #: 74 total cpu time spent up to now is 64.3 secs Computing kpt #: 75 total cpu time spent up to now is 65.4 secs Computing kpt #: 76 total cpu time spent up to now is 66.1 secs Computing kpt #: 77 total cpu time spent up to now is 66.8 secs Computing kpt #: 78 total cpu time spent up to now is 67.7 secs Computing kpt #: 79 total cpu time spent up to now is 68.6 secs Computing kpt #: 80 total cpu time spent up to now is 69.5 secs Computing kpt #: 81 total cpu time spent up to now is 70.4 secs Computing kpt #: 82 total cpu time spent up to now is 71.3 secs Computing kpt #: 83 total cpu time spent up to now is 72.4 secs Computing kpt #: 84 total cpu time spent up to now is 73.5 secs Computing kpt #: 85 total cpu time spent up to now is 74.5 secs Computing kpt #: 86 total cpu time spent up to now is 75.5 secs Computing kpt #: 87 total cpu time spent up to now is 76.6 secs Computing kpt #: 88 total cpu time spent up to now is 77.8 secs Computing kpt #: 89 total cpu time spent up to now is 79.1 secs Computing kpt #: 90 total cpu time spent up to now is 80.3 secs Computing kpt #: 91 total cpu time spent up to now is 81.0 secs Computing kpt #: 92 total cpu time spent up to now is 82.2 secs Computing kpt #: 93 total cpu time spent up to now is 83.5 secs Computing kpt #: 94 total cpu time spent up to now is 84.2 secs Computing kpt #: 95 total cpu time spent up to now is 85.2 secs Computing kpt #: 96 total cpu time spent up to now is 86.4 secs Computing kpt #: 97 total cpu time spent up to now is 87.4 secs Computing kpt #: 98 total cpu time spent up to now is 88.4 secs Computing kpt #: 99 total cpu time spent up to now is 89.4 secs Computing kpt #: 100 total cpu time spent up to now is 90.4 secs Computing kpt #: 101 total cpu time spent up to now is 91.3 secs Computing kpt #: 102 total cpu time spent up to now is 92.2 secs Computing kpt #: 103 total cpu time spent up to now is 93.2 secs Computing kpt #: 104 total cpu time spent up to now is 94.2 secs Computing kpt #: 105 total cpu time spent up to now is 95.0 secs Computing kpt #: 106 total cpu time spent up to now is 95.9 secs Computing kpt #: 107 total cpu time spent up to now is 96.7 secs Computing kpt #: 108 total cpu time spent up to now is 97.5 secs Computing kpt #: 109 total cpu time spent up to now is 98.2 secs Computing kpt #: 110 total cpu time spent up to now is 99.0 secs Computing kpt #: 111 total cpu time spent up to now is 99.7 secs Computing kpt #: 112 total cpu time spent up to now is 100.4 secs Computing kpt #: 113 total cpu time spent up to now is 101.1 secs Computing kpt #: 114 total cpu time spent up to now is 101.8 secs Computing kpt #: 115 total cpu time spent up to now is 102.5 secs Computing kpt #: 116 total cpu time spent up to now is 103.2 secs Computing kpt #: 117 total cpu time spent up to now is 103.9 secs Computing kpt #: 118 total cpu time spent up to now is 104.6 secs Computing kpt #: 119 total cpu time spent up to now is 105.3 secs Computing kpt #: 120 total cpu time spent up to now is 106.0 secs Computing kpt #: 121 total cpu time spent up to now is 106.7 secs Computing kpt #: 122 total cpu time spent up to now is 107.3 secs Computing kpt #: 123 total cpu time spent up to now is 108.0 secs Computing kpt #: 124 total cpu time spent up to now is 108.6 secs Computing kpt #: 125 total cpu time spent up to now is 109.3 secs Computing kpt #: 126 total cpu time spent up to now is 110.0 secs Computing kpt #: 127 total cpu time spent up to now is 110.6 secs Computing kpt #: 128 total cpu time spent up to now is 111.2 secs Computing kpt #: 129 total cpu time spent up to now is 111.7 secs Computing kpt #: 130 total cpu time spent up to now is 112.3 secs Computing kpt #: 131 total cpu time spent up to now is 112.9 secs Computing kpt #: 132 total cpu time spent up to now is 113.5 secs Computing kpt #: 133 total cpu time spent up to now is 114.0 secs Computing kpt #: 134 total cpu time spent up to now is 114.6 secs Computing kpt #: 135 total cpu time spent up to now is 115.2 secs Computing kpt #: 136 total cpu time spent up to now is 115.7 secs Computing kpt #: 137 total cpu time spent up to now is 116.2 secs Computing kpt #: 138 total cpu time spent up to now is 116.8 secs Computing kpt #: 139 total cpu time spent up to now is 117.4 secs Computing kpt #: 140 total cpu time spent up to now is 117.9 secs Computing kpt #: 141 total cpu time spent up to now is 118.4 secs Computing kpt #: 142 total cpu time spent up to now is 119.0 secs Computing kpt #: 143 total cpu time spent up to now is 119.6 secs Computing kpt #: 144 total cpu time spent up to now is 120.1 secs Computing kpt #: 145 total cpu time spent up to now is 120.7 secs Computing kpt #: 146 total cpu time spent up to now is 121.3 secs Computing kpt #: 147 total cpu time spent up to now is 121.9 secs Computing kpt #: 148 total cpu time spent up to now is 122.5 secs Computing kpt #: 149 total cpu time spent up to now is 123.1 secs Computing kpt #: 150 total cpu time spent up to now is 123.7 secs Computing kpt #: 151 total cpu time spent up to now is 124.4 secs Computing kpt #: 152 total cpu time spent up to now is 125.1 secs Computing kpt #: 153 total cpu time spent up to now is 125.8 secs Computing kpt #: 154 total cpu time spent up to now is 126.6 secs Computing kpt #: 155 total cpu time spent up to now is 127.3 secs Computing kpt #: 156 total cpu time spent up to now is 128.3 secs Computing kpt #: 157 total cpu time spent up to now is 129.0 secs Computing kpt #: 158 total cpu time spent up to now is 129.9 secs Computing kpt #: 159 total cpu time spent up to now is 130.6 secs Computing kpt #: 160 total cpu time spent up to now is 131.4 secs Computing kpt #: 161 total cpu time spent up to now is 132.1 secs Computing kpt #: 162 total cpu time spent up to now is 132.8 secs Computing kpt #: 163 total cpu time spent up to now is 133.5 secs Computing kpt #: 164 total cpu time spent up to now is 134.2 secs Computing kpt #: 165 total cpu time spent up to now is 134.9 secs Computing kpt #: 166 total cpu time spent up to now is 135.6 secs Computing kpt #: 167 total cpu time spent up to now is 136.3 secs Computing kpt #: 168 total cpu time spent up to now is 137.1 secs Computing kpt #: 169 total cpu time spent up to now is 137.8 secs Computing kpt #: 170 total cpu time spent up to now is 138.5 secs Computing kpt #: 171 total cpu time spent up to now is 139.2 secs Computing kpt #: 172 total cpu time spent up to now is 139.9 secs Computing kpt #: 173 total cpu time spent up to now is 140.6 secs Computing kpt #: 174 total cpu time spent up to now is 141.3 secs Computing kpt #: 175 total cpu time spent up to now is 142.0 secs Computing kpt #: 176 total cpu time spent up to now is 142.7 secs Computing kpt #: 177 total cpu time spent up to now is 143.4 secs Computing kpt #: 178 total cpu time spent up to now is 144.1 secs Computing kpt #: 179 total cpu time spent up to now is 144.8 secs Computing kpt #: 180 total cpu time spent up to now is 145.5 secs Computing kpt #: 181 total cpu time spent up to now is 146.1 secs Computing kpt #: 182 total cpu time spent up to now is 146.7 secs Computing kpt #: 183 total cpu time spent up to now is 147.4 secs Computing kpt #: 184 total cpu time spent up to now is 148.0 secs Computing kpt #: 185 total cpu time spent up to now is 148.6 secs Computing kpt #: 186 total cpu time spent up to now is 149.2 secs Computing kpt #: 187 total cpu time spent up to now is 149.9 secs Computing kpt #: 188 total cpu time spent up to now is 150.5 secs Computing kpt #: 189 total cpu time spent up to now is 151.1 secs Computing kpt #: 190 total cpu time spent up to now is 151.7 secs Computing kpt #: 191 total cpu time spent up to now is 152.3 secs Computing kpt #: 192 total cpu time spent up to now is 152.9 secs Computing kpt #: 193 total cpu time spent up to now is 153.5 secs Computing kpt #: 194 total cpu time spent up to now is 154.0 secs Computing kpt #: 195 total cpu time spent up to now is 154.6 secs Computing kpt #: 196 total cpu time spent up to now is 155.2 secs Computing kpt #: 197 total cpu time spent up to now is 155.8 secs Computing kpt #: 198 total cpu time spent up to now is 156.3 secs Computing kpt #: 199 total cpu time spent up to now is 156.9 secs Computing kpt #: 200 total cpu time spent up to now is 157.5 secs Computing kpt #: 201 total cpu time spent up to now is 158.0 secs Computing kpt #: 202 total cpu time spent up to now is 158.6 secs Computing kpt #: 203 total cpu time spent up to now is 159.1 secs ethr = 2.50E-08, avg # of iterations = 30.7 total cpu time spent up to now is 159.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -15.1190 -15.1190 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -10.2908 -10.2908 -10.2908 -10.2908 -10.2906 -10.2906 -10.0541 -10.0541 -8.6016 -8.6016 -8.3640 -8.3640 -8.3639 -8.3639 -8.3639 -8.3639 -3.7826 -3.7826 -3.7787 -3.7787 -3.7787 -3.7787 -3.4498 -3.4498 -3.4498 -3.4498 -3.1625 -3.1625 -3.1578 -3.1578 -3.1578 -3.1578 2.5464 2.5464 2.5488 2.5488 2.5488 2.5488 4.0070 4.0073 k = 0.0000 0.0192-0.0000 ( 8169 PWs) bands (ev): -15.1188 -15.1188 -14.8671 -14.8671 -14.8669 -14.8669 -14.8669 -14.8669 -10.2907 -10.2907 -10.2906 -10.2906 -10.2904 -10.2904 -10.0543 -10.0543 -8.6015 -8.6015 -8.3642 -8.3642 -8.3639 -8.3639 -8.3639 -8.3639 -3.7823 -3.7823 -3.7784 -3.7784 -3.7783 -3.7783 -3.4502 -3.4502 -3.4496 -3.4496 -3.1630 -3.1630 -3.1582 -3.1582 -3.1582 -3.1582 2.5480 2.5480 2.5504 2.5504 2.5504 2.5504 4.0068 4.0069 k = 0.0000 0.0385-0.0000 ( 8169 PWs) bands (ev): -15.1181 -15.1181 -14.8678 -14.8678 -14.8669 -14.8669 -14.8669 -14.8669 -10.2905 -10.2905 -10.2904 -10.2904 -10.2898 -10.2898 -10.0550 -10.0550 -8.6011 -8.6011 -8.3651 -8.3651 -8.3639 -8.3639 -8.3638 -8.3638 -3.7813 -3.7813 -3.7775 -3.7775 -3.7770 -3.7770 -3.4515 -3.4515 -3.4491 -3.4491 -3.1642 -3.1642 -3.1596 -3.1596 -3.1593 -3.1593 2.5528 2.5528 2.5551 2.5551 2.5553 2.5553 4.0056 4.0057 k = 0.0000 0.0577-0.0000 ( 8161 PWs) bands (ev): -15.1170 -15.1170 -14.8690 -14.8690 -14.8668 -14.8668 -14.8668 -14.8668 -10.2903 -10.2903 -10.2902 -10.2902 -10.2888 -10.2888 -10.0562 -10.0562 -8.6005 -8.6005 -8.3667 -8.3667 -8.3639 -8.3639 -8.3638 -8.3638 -3.7797 -3.7797 -3.7760 -3.7760 -3.7748 -3.7748 -3.4536 -3.4536 -3.4481 -3.4481 -3.1664 -3.1664 -3.1619 -3.1619 -3.1613 -3.1613 2.5607 2.5607 2.5629 2.5629 2.5635 2.5635 4.0030 4.0031 k = 0.0000 0.0769-0.0000 ( 8145 PWs) bands (ev): -15.1155 -15.1155 -14.8707 -14.8707 -14.8668 -14.8668 -14.8668 -14.8668 -10.2900 -10.2900 -10.2899 -10.2899 -10.2874 -10.2874 -10.0578 -10.0578 -8.5996 -8.5996 -8.3689 -8.3689 -8.3638 -8.3638 -8.3638 -8.3638 -3.7778 -3.7778 -3.7735 -3.7735 -3.7717 -3.7717 -3.4565 -3.4565 -3.4469 -3.4469 -3.1694 -3.1694 -3.1650 -3.1650 -3.1640 -3.1640 2.5716 2.5716 2.5739 2.5739 2.5749 2.5749 3.9993 3.9993 k = 0.0000 0.0962-0.0000 ( 8149 PWs) bands (ev): -15.1135 -15.1135 -14.8728 -14.8728 -14.8668 -14.8668 -14.8668 -14.8668 -10.2896 -10.2896 -10.2895 -10.2895 -10.2856 -10.2856 -10.0598 -10.0598 -8.5985 -8.5985 -8.3718 -8.3718 -8.3638 -8.3638 -8.3638 -8.3638 -3.7755 -3.7755 -3.7702 -3.7702 -3.7677 -3.7677 -3.4603 -3.4603 -3.4452 -3.4452 -3.1733 -3.1733 -3.1689 -3.1689 -3.1674 -3.1674 2.5854 2.5854 2.5880 2.5880 2.5895 2.5895 3.9944 3.9944 k = 0.0000 0.1154-0.0000 ( 8137 PWs) bands (ev): -15.1111 -15.1111 -14.8754 -14.8754 -14.8667 -14.8667 -14.8667 -14.8667 -10.2891 -10.2891 -10.2890 -10.2890 -10.2834 -10.2834 -10.0623 -10.0623 -8.5971 -8.5971 -8.3751 -8.3751 -8.3638 -8.3638 -8.3637 -8.3637 -3.7731 -3.7731 -3.7661 -3.7661 -3.7628 -3.7628 -3.4647 -3.4647 -3.4432 -3.4432 -3.1781 -3.1781 -3.1736 -3.1736 -3.1714 -3.1714 2.6020 2.6020 2.6051 2.6051 2.6073 2.6073 3.9884 3.9884 k = 0.0000 0.1346-0.0000 ( 8133 PWs) bands (ev): -15.1083 -15.1083 -14.8784 -14.8784 -14.8667 -14.8667 -14.8667 -14.8667 -10.2886 -10.2886 -10.2885 -10.2885 -10.2808 -10.2808 -10.0652 -10.0652 -8.5955 -8.5955 -8.3791 -8.3791 -8.3638 -8.3638 -8.3637 -8.3637 -3.7702 -3.7702 -3.7612 -3.7612 -3.7572 -3.7572 -3.4700 -3.4700 -3.4408 -3.4408 -3.1837 -3.1837 -3.1790 -3.1790 -3.1761 -3.1761 2.6212 2.6212 2.6251 2.6251 2.6283 2.6283 3.9813 3.9814 k = 0.0000 0.1538-0.0000 ( 8125 PWs) bands (ev): -15.1051 -15.1051 -14.8819 -14.8819 -14.8666 -14.8666 -14.8666 -14.8666 -10.2880 -10.2880 -10.2879 -10.2879 -10.2779 -10.2779 -10.0685 -10.0685 -8.5936 -8.5936 -8.3836 -8.3836 -8.3637 -8.3637 -8.3636 -8.3636 -3.7670 -3.7670 -3.7555 -3.7555 -3.7507 -3.7507 -3.4759 -3.4759 -3.4381 -3.4381 -3.1903 -3.1903 -3.1851 -3.1851 -3.1814 -3.1814 2.6429 2.6429 2.6478 2.6478 2.6525 2.6525 3.9731 3.9731 k = 0.0000 0.1731-0.0000 ( 8121 PWs) bands (ev): -15.1015 -15.1015 -14.8858 -14.8858 -14.8666 -14.8666 -14.8666 -14.8666 -10.2873 -10.2873 -10.2872 -10.2872 -10.2745 -10.2745 -10.0722 -10.0722 -8.5914 -8.5914 -8.3885 -8.3885 -8.3637 -8.3637 -8.3636 -8.3636 -3.7634 -3.7634 -3.7492 -3.7492 -3.7435 -3.7435 -3.4825 -3.4825 -3.4349 -3.4349 -3.1976 -3.1976 -3.1918 -3.1918 -3.1873 -3.1873 2.6669 2.6669 2.6730 2.6730 2.6797 2.6797 3.9637 3.9637 k = 0.0000 0.1923-0.0000 ( 8105 PWs) bands (ev): -15.0975 -15.0975 -14.8901 -14.8901 -14.8665 -14.8665 -14.8665 -14.8665 -10.2867 -10.2867 -10.2865 -10.2865 -10.2709 -10.2709 -10.0763 -10.0763 -8.5889 -8.5889 -8.3939 -8.3939 -8.3637 -8.3637 -8.3635 -8.3635 -3.7595 -3.7595 -3.7423 -3.7423 -3.7357 -3.7357 -3.4896 -3.4896 -3.4315 -3.4315 -3.2056 -3.2056 -3.1991 -3.1991 -3.1937 -3.1937 2.6931 2.6931 2.7006 2.7006 2.7099 2.7099 3.9532 3.9532 k = 0.0000 0.2115-0.0000 ( 8113 PWs) bands (ev): -15.0931 -15.0931 -14.8947 -14.8947 -14.8665 -14.8665 -14.8665 -14.8665 -10.2859 -10.2859 -10.2858 -10.2858 -10.2668 -10.2668 -10.0808 -10.0808 -8.5862 -8.5862 -8.3997 -8.3997 -8.3637 -8.3637 -8.3635 -8.3635 -3.7551 -3.7551 -3.7348 -3.7348 -3.7272 -3.7272 -3.4974 -3.4974 -3.4276 -3.4276 -3.2142 -3.2142 -3.2069 -3.2069 -3.2005 -3.2005 2.7213 2.7213 2.7303 2.7303 2.7430 2.7430 3.9416 3.9416 k = 0.0000 0.2308-0.0000 ( 8105 PWs) bands (ev): -15.0884 -15.0884 -14.8998 -14.8998 -14.8664 -14.8664 -14.8664 -14.8664 -10.2852 -10.2852 -10.2850 -10.2850 -10.2625 -10.2625 -10.0856 -10.0856 -8.5832 -8.5832 -8.4060 -8.4060 -8.3636 -8.3636 -8.3634 -8.3634 -3.7503 -3.7503 -3.7268 -3.7268 -3.7183 -3.7183 -3.5056 -3.5056 -3.4234 -3.4234 -3.2234 -3.2234 -3.2153 -3.2153 -3.2078 -3.2078 2.7513 2.7513 2.7619 2.7619 2.7790 2.7790 3.9289 3.9289 k = 0.0000 0.2500-0.0000 ( 8121 PWs) bands (ev): -15.0834 -15.0834 -14.9052 -14.9052 -14.8664 -14.8664 -14.8664 -14.8664 -10.2845 -10.2845 -10.2843 -10.2843 -10.2578 -10.2578 -10.0907 -10.0907 -8.5799 -8.5799 -8.4125 -8.4125 -8.3636 -8.3636 -8.3634 -8.3634 -3.7451 -3.7451 -3.7184 -3.7184 -3.7090 -3.7090 -3.5143 -3.5143 -3.4189 -3.4189 -3.2330 -3.2330 -3.2241 -3.2241 -3.2155 -3.2155 2.7827 2.7827 2.7950 2.7950 2.8177 2.8177 3.9152 3.9152 k = 0.0000 0.2692-0.0000 ( 8085 PWs) bands (ev): -15.0780 -15.0780 -14.9108 -14.9108 -14.8663 -14.8663 -14.8663 -14.8663 -10.2837 -10.2837 -10.2834 -10.2834 -10.2528 -10.2528 -10.0962 -10.0962 -8.5762 -8.5762 -8.4194 -8.4194 -8.3635 -8.3635 -8.3633 -8.3633 -3.7395 -3.7395 -3.7095 -3.7095 -3.6993 -3.6993 -3.5234 -3.5234 -3.4139 -3.4139 -3.2429 -3.2429 -3.2333 -3.2333 -3.2235 -3.2235 2.8153 2.8153 2.8294 2.8294 2.8591 2.8591 3.9006 3.9006 k = 0.0000 0.2885-0.0000 ( 8093 PWs) bands (ev): -15.0723 -15.0723 -14.9169 -14.9169 -14.8662 -14.8662 -14.8662 -14.8662 -10.2829 -10.2829 -10.2827 -10.2827 -10.2476 -10.2476 -10.1019 -10.1019 -8.5723 -8.5723 -8.4265 -8.4265 -8.3635 -8.3635 -8.3633 -8.3633 -3.7335 -3.7335 -3.7004 -3.7004 -3.6895 -3.6895 -3.5328 -3.5328 -3.4087 -3.4087 -3.2529 -3.2529 -3.2427 -3.2427 -3.2318 -3.2318 2.8487 2.8487 2.8646 2.8646 2.9030 2.9030 3.8852 3.8852 k = 0.0000 0.3077-0.0000 ( 8097 PWs) bands (ev): -15.0663 -15.0663 -14.9232 -14.9232 -14.8662 -14.8662 -14.8662 -14.8662 -10.2822 -10.2822 -10.2820 -10.2820 -10.2421 -10.2421 -10.1079 -10.1079 -8.5681 -8.5681 -8.4338 -8.4338 -8.3634 -8.3634 -8.3632 -8.3632 -3.7272 -3.7272 -3.6911 -3.6911 -3.6797 -3.6797 -3.5425 -3.5425 -3.4030 -3.4030 -3.2631 -3.2631 -3.2523 -3.2523 -3.2403 -3.2403 2.8827 2.8827 2.9002 2.9002 2.9493 2.9493 3.8692 3.8692 k = 0.0000 0.3269-0.0000 ( 8105 PWs) bands (ev): -15.0601 -15.0601 -14.9297 -14.9297 -14.8661 -14.8661 -14.8661 -14.8661 -10.2815 -10.2815 -10.2813 -10.2813 -10.2363 -10.2363 -10.1141 -10.1141 -8.5636 -8.5636 -8.4414 -8.4414 -8.3634 -8.3634 -8.3632 -8.3632 -3.7204 -3.7204 -3.6817 -3.6817 -3.6700 -3.6700 -3.5524 -3.5524 -3.3971 -3.3971 -3.2731 -3.2731 -3.2620 -3.2620 -3.2491 -3.2491 2.9167 2.9167 2.9358 2.9358 2.9979 2.9979 3.8528 3.8528 k = 0.0000 0.3462-0.0000 ( 8109 PWs) bands (ev): -15.0536 -15.0536 -14.9365 -14.9365 -14.8661 -14.8661 -14.8661 -14.8661 -10.2809 -10.2809 -10.2807 -10.2807 -10.2303 -10.2303 -10.1205 -10.1205 -8.5587 -8.5587 -8.4490 -8.4490 -8.3633 -8.3633 -8.3632 -8.3632 -3.7133 -3.7133 -3.6723 -3.6723 -3.6606 -3.6606 -3.5626 -3.5626 -3.3908 -3.3908 -3.2828 -3.2828 -3.2717 -3.2717 -3.2580 -3.2580 2.9504 2.9504 2.9706 2.9706 3.0487 3.0487 3.8364 3.8364 k = 0.0000 0.3654-0.0000 ( 8093 PWs) bands (ev): -15.0469 -15.0469 -14.9435 -14.9435 -14.8660 -14.8660 -14.8660 -14.8660 -10.2803 -10.2803 -10.2801 -10.2801 -10.2240 -10.2240 -10.1271 -10.1271 -8.5536 -8.5536 -8.4567 -8.4567 -8.3633 -8.3633 -8.3631 -8.3631 -3.7057 -3.7057 -3.6631 -3.6631 -3.6516 -3.6516 -3.5728 -3.5728 -3.3842 -3.3842 -3.2920 -3.2920 -3.2811 -3.2811 -3.2670 -3.2670 2.9832 2.9832 3.0041 3.0041 3.1015 3.1015 3.8203 3.8203 k = 0.0000 0.3846-0.0000 ( 8081 PWs) bands (ev): -15.0399 -15.0399 -14.9506 -14.9506 -14.8660 -14.8660 -14.8660 -14.8660 -10.2797 -10.2797 -10.2795 -10.2795 -10.2176 -10.2176 -10.1339 -10.1339 -8.5481 -8.5481 -8.4644 -8.4644 -8.3633 -8.3633 -8.3631 -8.3631 -3.6979 -3.6979 -3.6543 -3.6543 -3.6434 -3.6434 -3.5831 -3.5831 -3.3773 -3.3773 -3.3005 -3.3005 -3.2901 -3.2901 -3.2760 -3.2760 3.0145 3.0145 3.0354 3.0354 3.1563 3.1563 3.8052 3.8052 k = 0.0000 0.4038-0.0000 ( 8085 PWs) bands (ev): -15.0329 -15.0329 -14.9579 -14.9579 -14.8659 -14.8659 -14.8659 -14.8659 -10.2792 -10.2792 -10.2791 -10.2791 -10.2110 -10.2110 -10.1408 -10.1408 -8.5424 -8.5424 -8.4722 -8.4722 -8.3632 -8.3632 -8.3631 -8.3631 -3.6897 -3.6897 -3.6460 -3.6460 -3.6361 -3.6361 -3.5934 -3.5934 -3.3700 -3.3700 -3.3080 -3.3080 -3.2985 -3.2985 -3.2851 -3.2851 3.0437 3.0437 3.0638 3.0638 3.2127 3.2127 3.7916 3.7916 k = 0.0000 0.4231-0.0000 ( 8057 PWs) bands (ev): -15.0256 -15.0256 -14.9653 -14.9653 -14.8659 -14.8659 -14.8659 -14.8659 -10.2788 -10.2788 -10.2787 -10.2787 -10.2042 -10.2042 -10.1477 -10.1477 -8.5363 -8.5363 -8.4799 -8.4799 -8.3632 -8.3632 -8.3631 -8.3631 -3.6811 -3.6811 -3.6386 -3.6386 -3.6300 -3.6300 -3.6037 -3.6037 -3.3625 -3.3625 -3.3144 -3.3144 -3.3061 -3.3061 -3.2941 -3.2941 3.0700 3.0700 3.0882 3.0882 3.2707 3.2707 3.7689 3.7689 k = 0.0000 0.4423-0.0000 ( 8057 PWs) bands (ev): -15.0182 -15.0182 -14.9728 -14.9728 -14.8659 -14.8659 -14.8659 -14.8659 -10.2785 -10.2785 -10.2784 -10.2784 -10.1974 -10.1974 -10.1548 -10.1548 -8.5300 -8.5300 -8.4875 -8.4875 -8.3631 -8.3631 -8.3630 -8.3630 -3.6723 -3.6723 -3.6321 -3.6321 -3.6254 -3.6254 -3.6137 -3.6137 -3.3548 -3.3548 -3.3193 -3.3193 -3.3127 -3.3127 -3.3031 -3.3031 3.0926 3.0926 3.1077 3.1077 3.3301 3.3301 3.7052 3.7052 k = 0.0000 0.4615-0.0000 ( 8064 PWs) bands (ev): -15.0108 -15.0108 -14.9804 -14.9804 -14.8659 -14.8659 -14.8659 -14.8659 -10.2783 -10.2783 -10.2782 -10.2782 -10.1904 -10.1904 -10.1619 -10.1619 -8.5235 -8.5235 -8.4951 -8.4951 -8.3631 -8.3631 -8.3631 -8.3631 -3.6632 -3.6632 -3.6274 -3.6274 -3.6245 -3.6245 -3.6211 -3.6211 -3.3468 -3.3468 -3.3227 -3.3227 -3.3181 -3.3181 -3.3118 -3.3118 3.1105 3.1105 3.1214 3.1214 3.3908 3.3908 3.6415 3.6415 k = 0.0000 0.4808-0.0000 ( 8056 PWs) bands (ev): -15.0032 -15.0032 -14.9880 -14.9880 -14.8659 -14.8659 -14.8658 -14.8658 -10.2781 -10.2781 -10.2780 -10.2780 -10.1833 -10.1833 -10.1691 -10.1691 -8.5167 -8.5167 -8.5024 -8.5024 -8.3631 -8.3631 -8.3630 -8.3630 -3.6538 -3.6538 -3.6346 -3.6346 -3.6229 -3.6229 -3.6204 -3.6204 -3.3387 -3.3387 -3.3250 -3.3250 -3.3221 -3.3221 -3.3195 -3.3195 3.1229 3.1229 3.1287 3.1287 3.4524 3.4524 3.5780 3.5780 k = 0.0000 0.5000-0.0000 ( 8008 PWs) bands (ev): -14.9956 -14.9956 -14.9956 -14.9956 -14.8658 -14.8658 -14.8658 -14.8658 -10.2780 -10.2780 -10.2780 -10.2780 -10.1762 -10.1762 -10.1762 -10.1762 -8.5096 -8.5096 -8.5096 -8.5096 -8.3630 -8.3630 -8.3630 -8.3630 -3.6442 -3.6442 -3.6442 -3.6442 -3.6208 -3.6208 -3.6208 -3.6208 -3.3306 -3.3306 -3.3306 -3.3306 -3.3230 -3.3230 -3.3230 -3.3230 3.1292 3.1292 3.1292 3.1292 3.5149 3.5149 3.5149 3.5149 k = 0.0000 0.5000-0.0000 ( 8008 PWs) bands (ev): -14.9956 -14.9956 -14.9956 -14.9956 -14.8658 -14.8658 -14.8658 -14.8658 -10.2780 -10.2780 -10.2780 -10.2780 -10.1762 -10.1762 -10.1762 -10.1762 -8.5096 -8.5096 -8.5096 -8.5096 -8.3630 -8.3630 -8.3630 -8.3630 -3.6442 -3.6442 -3.6442 -3.6442 -3.6208 -3.6208 -3.6208 -3.6208 -3.3306 -3.3306 -3.3306 -3.3306 -3.3230 -3.3230 -3.3230 -3.3230 3.1292 3.1292 3.1292 3.1292 3.5149 3.5149 3.5149 3.5149 k = 0.0192 0.5000-0.0000 ( 8052 PWs) bands (ev): -14.9955 -14.9955 -14.9955 -14.9955 -14.8660 -14.8660 -14.8660 -14.8660 -10.2779 -10.2779 -10.2779 -10.2779 -10.1763 -10.1763 -10.1763 -10.1763 -8.5095 -8.5095 -8.5095 -8.5095 -8.3632 -8.3632 -8.3632 -8.3632 -3.6444 -3.6444 -3.6444 -3.6444 -3.6209 -3.6209 -3.6209 -3.6209 -3.3304 -3.3304 -3.3304 -3.3304 -3.3229 -3.3229 -3.3229 -3.3229 3.1301 3.1301 3.1301 3.1301 3.5161 3.5161 3.5161 3.5161 k = 0.0385 0.5000-0.0000 ( 8060 PWs) bands (ev): -14.9951 -14.9951 -14.9951 -14.9951 -14.8663 -14.8663 -14.8663 -14.8663 -10.2777 -10.2777 -10.2777 -10.2777 -10.1767 -10.1767 -10.1767 -10.1767 -8.5091 -8.5091 -8.5091 -8.5091 -8.3636 -8.3636 -8.3636 -8.3636 -3.6450 -3.6450 -3.6450 -3.6450 -3.6213 -3.6213 -3.6213 -3.6213 -3.3299 -3.3299 -3.3299 -3.3299 -3.3226 -3.3226 -3.3226 -3.3226 3.1330 3.1330 3.1330 3.1330 3.5197 3.5197 3.5197 3.5197 k = 0.0577 0.5000-0.0000 ( 8060 PWs) bands (ev): -14.9945 -14.9945 -14.9945 -14.9945 -14.8669 -14.8669 -14.8669 -14.8669 -10.2773 -10.2773 -10.2773 -10.2773 -10.1772 -10.1772 -10.1772 -10.1772 -8.5085 -8.5085 -8.5085 -8.5085 -8.3642 -8.3642 -8.3642 -8.3642 -3.6460 -3.6460 -3.6460 -3.6460 -3.6220 -3.6220 -3.6220 -3.6220 -3.3289 -3.3289 -3.3289 -3.3289 -3.3222 -3.3222 -3.3222 -3.3222 3.1379 3.1379 3.1379 3.1379 3.5257 3.5257 3.5257 3.5257 k = 0.0769 0.5000-0.0000 ( 8062 PWs) bands (ev): -14.9937 -14.9937 -14.9937 -14.9937 -14.8677 -14.8677 -14.8677 -14.8677 -10.2768 -10.2768 -10.2768 -10.2768 -10.1780 -10.1780 -10.1780 -10.1780 -8.5076 -8.5076 -8.5076 -8.5076 -8.3651 -8.3651 -8.3651 -8.3651 -3.6473 -3.6473 -3.6473 -3.6473 -3.6230 -3.6230 -3.6230 -3.6230 -3.3277 -3.3277 -3.3277 -3.3277 -3.3215 -3.3215 -3.3215 -3.3215 3.1446 3.1446 3.1446 3.1446 3.5339 3.5339 3.5339 3.5339 k = 0.0962 0.5000-0.0000 ( 8070 PWs) bands (ev): -14.9926 -14.9926 -14.9926 -14.9926 -14.8687 -14.8687 -14.8687 -14.8687 -10.2761 -10.2761 -10.2761 -10.2761 -10.1790 -10.1790 -10.1790 -10.1790 -8.5064 -8.5064 -8.5064 -8.5064 -8.3663 -8.3663 -8.3663 -8.3663 -3.6489 -3.6489 -3.6489 -3.6489 -3.6242 -3.6242 -3.6242 -3.6242 -3.3262 -3.3262 -3.3262 -3.3262 -3.3207 -3.3207 -3.3207 -3.3207 3.1531 3.1531 3.1531 3.1531 3.5444 3.5444 3.5444 3.5444 k = 0.1154 0.5000-0.0000 ( 8084 PWs) bands (ev): -14.9913 -14.9913 -14.9913 -14.9913 -14.8700 -14.8700 -14.8700 -14.8700 -10.2753 -10.2753 -10.2753 -10.2753 -10.1802 -10.1802 -10.1802 -10.1802 -8.5050 -8.5050 -8.5050 -8.5050 -8.3677 -8.3677 -8.3677 -8.3677 -3.6508 -3.6508 -3.6508 -3.6508 -3.6257 -3.6257 -3.6257 -3.6257 -3.3244 -3.3244 -3.3244 -3.3244 -3.3196 -3.3196 -3.3196 -3.3196 3.1635 3.1635 3.1635 3.1635 3.5570 3.5570 3.5570 3.5570 k = 0.1346 0.5000-0.0000 ( 8084 PWs) bands (ev): -14.9898 -14.9898 -14.9898 -14.9898 -14.8715 -14.8715 -14.8715 -14.8715 -10.2744 -10.2744 -10.2744 -10.2744 -10.1816 -10.1816 -10.1816 -10.1816 -8.5033 -8.5033 -8.5033 -8.5033 -8.3694 -8.3694 -8.3694 -8.3694 -3.6529 -3.6529 -3.6529 -3.6529 -3.6274 -3.6274 -3.6274 -3.6274 -3.3226 -3.3226 -3.3226 -3.3226 -3.3183 -3.3183 -3.3183 -3.3183 3.1757 3.1757 3.1757 3.1757 3.5715 3.5715 3.5715 3.5715 k = 0.1538 0.5000-0.0000 ( 8092 PWs) bands (ev): -14.9881 -14.9881 -14.9881 -14.9881 -14.8732 -14.8732 -14.8732 -14.8732 -10.2732 -10.2732 -10.2732 -10.2732 -10.1833 -10.1833 -10.1833 -10.1833 -8.5014 -8.5014 -8.5014 -8.5014 -8.3713 -8.3713 -8.3713 -8.3713 -3.6551 -3.6551 -3.6551 -3.6551 -3.6293 -3.6293 -3.6293 -3.6293 -3.3208 -3.3208 -3.3208 -3.3208 -3.3166 -3.3166 -3.3166 -3.3166 3.1895 3.1895 3.1895 3.1895 3.5878 3.5878 3.5878 3.5878 k = 0.1731 0.5000-0.0000 ( 8094 PWs) bands (ev): -14.9861 -14.9861 -14.9861 -14.9861 -14.8751 -14.8751 -14.8751 -14.8751 -10.2720 -10.2720 -10.2720 -10.2720 -10.1851 -10.1851 -10.1851 -10.1851 -8.4993 -8.4993 -8.4993 -8.4993 -8.3734 -8.3734 -8.3734 -8.3734 -3.6575 -3.6575 -3.6575 -3.6575 -3.6314 -3.6314 -3.6314 -3.6314 -3.3191 -3.3191 -3.3191 -3.3191 -3.3147 -3.3147 -3.3147 -3.3147 3.2049 3.2049 3.2049 3.2049 3.6057 3.6057 3.6057 3.6057 k = 0.1923 0.5000-0.0000 ( 8098 PWs) bands (ev): -14.9840 -14.9840 -14.9840 -14.9840 -14.8772 -14.8772 -14.8772 -14.8772 -10.2706 -10.2706 -10.2706 -10.2706 -10.1871 -10.1871 -10.1871 -10.1871 -8.4969 -8.4969 -8.4969 -8.4969 -8.3758 -8.3758 -8.3758 -8.3758 -3.6599 -3.6599 -3.6599 -3.6599 -3.6337 -3.6337 -3.6337 -3.6337 -3.3174 -3.3174 -3.3174 -3.3174 -3.3125 -3.3125 -3.3125 -3.3125 3.2219 3.2219 3.2219 3.2219 3.6249 3.6249 3.6249 3.6249 k = 0.2115 0.5000-0.0000 ( 8092 PWs) bands (ev): -14.9816 -14.9816 -14.9816 -14.9816 -14.8794 -14.8794 -14.8794 -14.8794 -10.2690 -10.2690 -10.2690 -10.2690 -10.1892 -10.1892 -10.1892 -10.1892 -8.4943 -8.4943 -8.4943 -8.4943 -8.3784 -8.3784 -8.3784 -8.3784 -3.6623 -3.6623 -3.6623 -3.6623 -3.6361 -3.6361 -3.6361 -3.6361 -3.3158 -3.3158 -3.3158 -3.3158 -3.3102 -3.3102 -3.3102 -3.3102 3.2404 3.2404 3.2404 3.2404 3.6451 3.6451 3.6451 3.6451 k = 0.2308 0.5000-0.0000 ( 8094 PWs) bands (ev): -14.9791 -14.9791 -14.9791 -14.9791 -14.8819 -14.8819 -14.8819 -14.8819 -10.2673 -10.2673 -10.2673 -10.2673 -10.1915 -10.1915 -10.1915 -10.1915 -8.4915 -8.4915 -8.4915 -8.4915 -8.3812 -8.3812 -8.3812 -8.3812 -3.6646 -3.6646 -3.6646 -3.6646 -3.6387 -3.6387 -3.6387 -3.6387 -3.3141 -3.3141 -3.3141 -3.3141 -3.3078 -3.3078 -3.3078 -3.3078 3.2602 3.2602 3.2602 3.2602 3.6659 3.6659 3.6659 3.6659 k = 0.2500 0.5000-0.0000 ( 8098 PWs) bands (ev): -14.9764 -14.9764 -14.9764 -14.9764 -14.8846 -14.8846 -14.8846 -14.8846 -10.2655 -10.2655 -10.2655 -10.2655 -10.1939 -10.1939 -10.1939 -10.1939 -8.4885 -8.4885 -8.4885 -8.4885 -8.3842 -8.3842 -8.3842 -8.3842 -3.6668 -3.6668 -3.6668 -3.6668 -3.6414 -3.6414 -3.6414 -3.6414 -3.3124 -3.3124 -3.3124 -3.3124 -3.3055 -3.3055 -3.3055 -3.3055 3.2814 3.2814 3.2814 3.2814 3.6869 3.6869 3.6869 3.6869 k = 0.2692 0.5000-0.0000 ( 8090 PWs) bands (ev): -14.9735 -14.9735 -14.9735 -14.9735 -14.8874 -14.8874 -14.8874 -14.8874 -10.2635 -10.2635 -10.2635 -10.2635 -10.1964 -10.1964 -10.1964 -10.1964 -8.4853 -8.4853 -8.4853 -8.4853 -8.3875 -8.3875 -8.3875 -8.3875 -3.6689 -3.6689 -3.6689 -3.6689 -3.6442 -3.6442 -3.6442 -3.6442 -3.3107 -3.3107 -3.3107 -3.3107 -3.3033 -3.3033 -3.3033 -3.3033 3.3037 3.3037 3.3037 3.3037 3.7075 3.7075 3.7075 3.7075 k = 0.2885 0.5000-0.0000 ( 8086 PWs) bands (ev): -14.9704 -14.9704 -14.9704 -14.9704 -14.8904 -14.8904 -14.8904 -14.8904 -10.2615 -10.2615 -10.2615 -10.2615 -10.1991 -10.1991 -10.1991 -10.1991 -8.4819 -8.4819 -8.4819 -8.4819 -8.3908 -8.3908 -8.3908 -8.3908 -3.6708 -3.6708 -3.6708 -3.6708 -3.6470 -3.6470 -3.6470 -3.6470 -3.3089 -3.3089 -3.3089 -3.3089 -3.3012 -3.3012 -3.3012 -3.3012 3.3272 3.3272 3.3272 3.3272 3.7271 3.7271 3.7271 3.7271 k = 0.3077 0.5000-0.0000 ( 8088 PWs) bands (ev): -14.9672 -14.9672 -14.9672 -14.9672 -14.8935 -14.8935 -14.8935 -14.8935 -10.2593 -10.2593 -10.2593 -10.2593 -10.2019 -10.2019 -10.2019 -10.2019 -8.4783 -8.4783 -8.4783 -8.4783 -8.3944 -8.3944 -8.3944 -8.3944 -3.6725 -3.6725 -3.6725 -3.6725 -3.6499 -3.6499 -3.6499 -3.6499 -3.3072 -3.3072 -3.3072 -3.3072 -3.2992 -3.2992 -3.2992 -3.2992 3.3517 3.3517 3.3517 3.3517 3.7446 3.7446 3.7446 3.7446 k = 0.3269 0.5000-0.0000 ( 8084 PWs) bands (ev): -14.9639 -14.9639 -14.9639 -14.9639 -14.8967 -14.8967 -14.8967 -14.8967 -10.2570 -10.2570 -10.2570 -10.2570 -10.2048 -10.2048 -10.2048 -10.2048 -8.4746 -8.4746 -8.4746 -8.4746 -8.3981 -8.3981 -8.3981 -8.3981 -3.6739 -3.6739 -3.6739 -3.6739 -3.6527 -3.6527 -3.6527 -3.6527 -3.3055 -3.3055 -3.3055 -3.3055 -3.2975 -3.2975 -3.2975 -3.2975 3.3771 3.3771 3.3771 3.3771 3.7589 3.7589 3.7589 3.7589 k = 0.3462 0.5000-0.0000 ( 8076 PWs) bands (ev): -14.9605 -14.9605 -14.9605 -14.9605 -14.9001 -14.9001 -14.9001 -14.9001 -10.2546 -10.2546 -10.2546 -10.2546 -10.2077 -10.2077 -10.2077 -10.2077 -8.4707 -8.4707 -8.4707 -8.4707 -8.4020 -8.4020 -8.4020 -8.4020 -3.6751 -3.6751 -3.6751 -3.6751 -3.6555 -3.6555 -3.6555 -3.6555 -3.3038 -3.3038 -3.3038 -3.3038 -3.2960 -3.2960 -3.2960 -3.2960 3.4034 3.4034 3.4034 3.4034 3.7685 3.7685 3.7685 3.7685 k = 0.3654 0.5000-0.0000 ( 8078 PWs) bands (ev): -14.9569 -14.9569 -14.9569 -14.9569 -14.9036 -14.9036 -14.9036 -14.9036 -10.2521 -10.2521 -10.2521 -10.2521 -10.2107 -10.2107 -10.2107 -10.2107 -8.4667 -8.4667 -8.4667 -8.4667 -8.4060 -8.4060 -8.4060 -8.4060 -3.6760 -3.6760 -3.6760 -3.6760 -3.6583 -3.6583 -3.6583 -3.6583 -3.3022 -3.3022 -3.3022 -3.3022 -3.2947 -3.2947 -3.2947 -3.2947 3.4304 3.4304 3.4304 3.4304 3.7717 3.7717 3.7717 3.7717 k = 0.3846 0.5000-0.0000 ( 8080 PWs) bands (ev): -14.9533 -14.9533 -14.9533 -14.9533 -14.9072 -14.9072 -14.9072 -14.9072 -10.2495 -10.2495 -10.2495 -10.2495 -10.2137 -10.2137 -10.2137 -10.2137 -8.4626 -8.4626 -8.4626 -8.4626 -8.4101 -8.4101 -8.4101 -8.4101 -3.6766 -3.6766 -3.6766 -3.6766 -3.6609 -3.6609 -3.6609 -3.6609 -3.3006 -3.3006 -3.3006 -3.3006 -3.2937 -3.2937 -3.2937 -3.2937 3.4581 3.4581 3.4581 3.4581 3.7672 3.7672 3.7672 3.7672 k = 0.4038 0.5000-0.0000 ( 8078 PWs) bands (ev): -14.9495 -14.9495 -14.9495 -14.9495 -14.9109 -14.9109 -14.9109 -14.9109 -10.2468 -10.2468 -10.2468 -10.2468 -10.2167 -10.2167 -10.2167 -10.2167 -8.4584 -8.4584 -8.4584 -8.4584 -8.4143 -8.4143 -8.4143 -8.4143 -3.6769 -3.6769 -3.6769 -3.6769 -3.6634 -3.6634 -3.6634 -3.6634 -3.2992 -3.2992 -3.2992 -3.2992 -3.2929 -3.2929 -3.2929 -3.2929 3.4864 3.4864 3.4864 3.4864 3.7552 3.7552 3.7552 3.7552 k = 0.4231 0.5000-0.0000 ( 8086 PWs) bands (ev): -14.9457 -14.9457 -14.9457 -14.9457 -14.9147 -14.9147 -14.9147 -14.9147 -10.2440 -10.2440 -10.2440 -10.2440 -10.2198 -10.2198 -10.2198 -10.2198 -8.4541 -8.4541 -8.4541 -8.4541 -8.4186 -8.4186 -8.4186 -8.4186 -3.6769 -3.6769 -3.6769 -3.6769 -3.6658 -3.6658 -3.6658 -3.6658 -3.2978 -3.2978 -3.2978 -3.2978 -3.2923 -3.2923 -3.2923 -3.2923 3.5152 3.5152 3.5152 3.5152 3.7369 3.7370 3.7370 3.7370 k = 0.4423 0.5000-0.0000 ( 8078 PWs) bands (ev): -14.9419 -14.9419 -14.9419 -14.9419 -14.9185 -14.9185 -14.9185 -14.9185 -10.2411 -10.2411 -10.2411 -10.2411 -10.2229 -10.2229 -10.2229 -10.2229 -8.4497 -8.4497 -8.4497 -8.4497 -8.4230 -8.4230 -8.4230 -8.4230 -3.6766 -3.6766 -3.6766 -3.6766 -3.6679 -3.6679 -3.6679 -3.6679 -3.2967 -3.2967 -3.2967 -3.2967 -3.2920 -3.2920 -3.2920 -3.2920 3.5443 3.5443 3.5443 3.5443 3.7142 3.7142 3.7142 3.7142 k = 0.4615 0.5000-0.0000 ( 8076 PWs) bands (ev): -14.9380 -14.9380 -14.9380 -14.9380 -14.9223 -14.9223 -14.9223 -14.9223 -10.2382 -10.2382 -10.2382 -10.2382 -10.2260 -10.2260 -10.2260 -10.2260 -8.4453 -8.4453 -8.4453 -8.4453 -8.4274 -8.4274 -8.4274 -8.4274 -3.6760 -3.6760 -3.6760 -3.6760 -3.6698 -3.6698 -3.6698 -3.6698 -3.2958 -3.2958 -3.2958 -3.2958 -3.2919 -3.2919 -3.2919 -3.2919 3.5736 3.5736 3.5736 3.5736 3.6884 3.6884 3.6884 3.6884 k = 0.4808 0.5000-0.0000 ( 8068 PWs) bands (ev): -14.9341 -14.9341 -14.9341 -14.9341 -14.9262 -14.9262 -14.9262 -14.9262 -10.2352 -10.2352 -10.2352 -10.2352 -10.2291 -10.2291 -10.2291 -10.2291 -8.4408 -8.4408 -8.4408 -8.4408 -8.4319 -8.4319 -8.4319 -8.4319 -3.6754 -3.6754 -3.6754 -3.6754 -3.6712 -3.6712 -3.6712 -3.6712 -3.2952 -3.2952 -3.2952 -3.2952 -3.2918 -3.2918 -3.2918 -3.2918 3.6030 3.6030 3.6030 3.6030 3.6609 3.6609 3.6609 3.6609 k = 0.5000 0.5000-0.0000 ( 8068 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -3.6750 -3.6750 -3.6750 -3.6750 -3.6719 -3.6719 -3.6719 -3.6719 -3.2950 -3.2950 -3.2950 -3.2950 -3.2918 -3.2918 -3.2918 -3.2918 3.6317 3.6317 3.6317 3.6317 3.6327 3.6327 3.6327 3.6327 k = 0.5000 0.5000-0.0000 ( 8068 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -3.6750 -3.6750 -3.6750 -3.6750 -3.6719 -3.6719 -3.6719 -3.6719 -3.2950 -3.2950 -3.2950 -3.2950 -3.2918 -3.2918 -3.2918 -3.2918 3.6317 3.6317 3.6317 3.6317 3.6327 3.6327 3.6327 3.6327 k = 0.4865 0.4865-0.0000 ( 8072 PWs) bands (ev): -14.9358 -14.9358 -14.9300 -14.9300 -14.9300 -14.9300 -14.9248 -14.9248 -10.2364 -10.2364 -10.2323 -10.2323 -10.2322 -10.2322 -10.2278 -10.2278 -8.4428 -8.4428 -8.4363 -8.4363 -8.4363 -8.4363 -8.4302 -8.4302 -3.6810 -3.6810 -3.6775 -3.6775 -3.6690 -3.6690 -3.6652 -3.6652 -3.3022 -3.3022 -3.2989 -3.2989 -3.2883 -3.2883 -3.2851 -3.2851 3.5921 3.5921 3.6308 3.6308 3.6320 3.6320 3.6723 3.6723 k = 0.4730 0.4730-0.0000 ( 8076 PWs) bands (ev): -14.9416 -14.9416 -14.9297 -14.9297 -14.9297 -14.9297 -14.9196 -14.9196 -10.2404 -10.2404 -10.2326 -10.2326 -10.2324 -10.2324 -10.2231 -10.2231 -8.4494 -8.4494 -8.4359 -8.4359 -8.4359 -8.4359 -8.4243 -8.4243 -3.6866 -3.6866 -3.6826 -3.6826 -3.6633 -3.6633 -3.6573 -3.6573 -3.3102 -3.3102 -3.3060 -3.3060 -3.2820 -3.2820 -3.2788 -3.2788 3.5520 3.5520 3.6279 3.6279 3.6301 3.6301 3.7124 3.7124 k = 0.4595 0.4595-0.0000 ( 8068 PWs) bands (ev): -14.9477 -14.9477 -14.9292 -14.9292 -14.9291 -14.9291 -14.9147 -14.9147 -10.2441 -10.2441 -10.2331 -10.2331 -10.2328 -10.2328 -10.2181 -10.2181 -8.4561 -8.4561 -8.4354 -8.4354 -8.4354 -8.4354 -8.4186 -8.4186 -3.6916 -3.6916 -3.6874 -3.6874 -3.6576 -3.6576 -3.6486 -3.6486 -3.3190 -3.3190 -3.3130 -3.3130 -3.2761 -3.2761 -3.2730 -3.2730 3.5119 3.5119 3.6230 3.6230 3.6257 3.6257 3.7522 3.7522 k = 0.4459 0.4459-0.0000 ( 8066 PWs) bands (ev): -14.9539 -14.9539 -14.9284 -14.9284 -14.9284 -14.9284 -14.9101 -14.9101 -10.2476 -10.2476 -10.2337 -10.2337 -10.2334 -10.2334 -10.2130 -10.2130 -8.4630 -8.4630 -8.4346 -8.4346 -8.4346 -8.4346 -8.4132 -8.4132 -3.6959 -3.6959 -3.6920 -3.6920 -3.6517 -3.6517 -3.6391 -3.6391 -3.3285 -3.3285 -3.3201 -3.3201 -3.2708 -3.2708 -3.2674 -3.2674 3.4718 3.4718 3.6157 3.6157 3.6182 3.6182 3.7917 3.7917 k = 0.4324 0.4324-0.0000 ( 8074 PWs) bands (ev): -14.9603 -14.9603 -14.9274 -14.9274 -14.9274 -14.9274 -14.9057 -14.9057 -10.2509 -10.2509 -10.2345 -10.2345 -10.2341 -10.2341 -10.2076 -10.2076 -8.4699 -8.4699 -8.4337 -8.4337 -8.4337 -8.4337 -8.4081 -8.4081 -3.6996 -3.6996 -3.6962 -3.6962 -3.6457 -3.6457 -3.6290 -3.6290 -3.3385 -3.3385 -3.3272 -3.3272 -3.2663 -3.2663 -3.2619 -3.2619 3.4318 3.4318 3.6050 3.6050 3.6066 3.6066 3.8296 3.8296 k = 0.4189 0.4189-0.0000 ( 8074 PWs) bands (ev): -14.9669 -14.9669 -14.9262 -14.9262 -14.9262 -14.9262 -14.9016 -14.9016 -10.2539 -10.2539 -10.2355 -10.2355 -10.2349 -10.2349 -10.2021 -10.2021 -8.4770 -8.4770 -8.4325 -8.4325 -8.4325 -8.4325 -8.4033 -8.4033 -3.7030 -3.7030 -3.7000 -3.7000 -3.6395 -3.6395 -3.6185 -3.6185 -3.3489 -3.3489 -3.3344 -3.3344 -3.2624 -3.2624 -3.2564 -3.2564 3.3918 3.3918 3.5885 3.5885 3.5913 3.5913 3.8576 3.8576 k = 0.4054 0.4054-0.0000 ( 8078 PWs) bands (ev): -14.9736 -14.9736 -14.9249 -14.9249 -14.9248 -14.9248 -14.8977 -14.8977 -10.2568 -10.2568 -10.2366 -10.2366 -10.2360 -10.2360 -10.1963 -10.1963 -8.4840 -8.4840 -8.4312 -8.4312 -8.4311 -8.4311 -8.3988 -8.3988 -3.7065 -3.7065 -3.7029 -3.7029 -3.6330 -3.6330 -3.6079 -3.6079 -3.3594 -3.3594 -3.3417 -3.3417 -3.2592 -3.2592 -3.2509 -3.2509 3.3520 3.3520 3.5650 3.5650 3.5722 3.5722 3.8584 3.8584 k = 0.3919 0.3919-0.0000 ( 8082 PWs) bands (ev): -14.9804 -14.9804 -14.9233 -14.9233 -14.9233 -14.9233 -14.8941 -14.8941 -10.2595 -10.2595 -10.2379 -10.2379 -10.2371 -10.2371 -10.1903 -10.1903 -8.4910 -8.4910 -8.4296 -8.4296 -8.4296 -8.4296 -8.3946 -8.3946 -3.7104 -3.7104 -3.7049 -3.7049 -3.6263 -3.6263 -3.5974 -3.5974 -3.3697 -3.3697 -3.3490 -3.3490 -3.2564 -3.2564 -3.2455 -3.2455 3.3122 3.3122 3.5351 3.5351 3.5482 3.5482 3.8539 3.8539 k = 0.3784 0.3784-0.0000 ( 8082 PWs) bands (ev): -14.9873 -14.9873 -14.9215 -14.9215 -14.9215 -14.9215 -14.8908 -14.8908 -10.2620 -10.2620 -10.2393 -10.2393 -10.2385 -10.2385 -10.1842 -10.1842 -8.4980 -8.4980 -8.4279 -8.4279 -8.4278 -8.4278 -8.3908 -8.3908 -3.7142 -3.7142 -3.7062 -3.7062 -3.6193 -3.6193 -3.5874 -3.5874 -3.3795 -3.3795 -3.3563 -3.3563 -3.2540 -3.2540 -3.2403 -3.2403 3.2727 3.2727 3.4994 3.4994 3.5190 3.5190 3.8522 3.8522 k = 0.3649 0.3649-0.0000 ( 8080 PWs) bands (ev): -14.9942 -14.9942 -14.9196 -14.9196 -14.9196 -14.9196 -14.8878 -14.8878 -10.2643 -10.2643 -10.2409 -10.2409 -10.2400 -10.2400 -10.1779 -10.1779 -8.5050 -8.5050 -8.4259 -8.4259 -8.4259 -8.4259 -8.3872 -8.3872 -3.7181 -3.7181 -3.7072 -3.7072 -3.6120 -3.6120 -3.5784 -3.5784 -3.3881 -3.3881 -3.3636 -3.3636 -3.2520 -3.2520 -3.2351 -3.2351 3.2333 3.2333 3.4590 3.4590 3.4851 3.4851 3.8537 3.8556 k = 0.3514 0.3514-0.0000 ( 8082 PWs) bands (ev): -15.0012 -15.0012 -14.9176 -14.9176 -14.9176 -14.9176 -14.8850 -14.8850 -10.2665 -10.2665 -10.2426 -10.2426 -10.2416 -10.2416 -10.1715 -10.1715 -8.5118 -8.5118 -8.4238 -8.4238 -8.4238 -8.4238 -8.3840 -8.3840 -3.7219 -3.7219 -3.7079 -3.7079 -3.6044 -3.6044 -3.5712 -3.5712 -3.3949 -3.3949 -3.3708 -3.3708 -3.2501 -3.2501 -3.2301 -3.2301 3.1941 3.1941 3.4150 3.4150 3.4471 3.4471 3.8545 3.8545 k = 0.3378 0.3378-0.0000 ( 8090 PWs) bands (ev): -15.0082 -15.0082 -14.9154 -14.9154 -14.9154 -14.9154 -14.8825 -14.8825 -10.2685 -10.2685 -10.2445 -10.2445 -10.2434 -10.2434 -10.1650 -10.1650 -8.5184 -8.5184 -8.4216 -8.4216 -8.4215 -8.4215 -8.3811 -8.3811 -3.7257 -3.7257 -3.7085 -3.7085 -3.5966 -3.5966 -3.5665 -3.5665 -3.3991 -3.3991 -3.3780 -3.3780 -3.2483 -3.2483 -3.2252 -3.2252 3.1553 3.1553 3.3683 3.3683 3.4056 3.4056 3.8555 3.8555 k = 0.3243 0.3243-0.0000 ( 8082 PWs) bands (ev): -15.0152 -15.0152 -14.9130 -14.9130 -14.9130 -14.9130 -14.8802 -14.8802 -10.2704 -10.2704 -10.2465 -10.2465 -10.2453 -10.2453 -10.1584 -10.1584 -8.5249 -8.5249 -8.4191 -8.4191 -8.4190 -8.4190 -8.3785 -8.3785 -3.7293 -3.7293 -3.7091 -3.7091 -3.5886 -3.5886 -3.5650 -3.5650 -3.4001 -3.4001 -3.3850 -3.3850 -3.2466 -3.2466 -3.2205 -3.2205 3.1167 3.1167 3.3198 3.3198 3.3614 3.3614 3.8584 3.8584 k = 0.3108 0.3108-0.0000 ( 8092 PWs) bands (ev): -15.0222 -15.0222 -14.9106 -14.9106 -14.9106 -14.9106 -14.8781 -14.8781 -10.2722 -10.2722 -10.2486 -10.2486 -10.2473 -10.2473 -10.1518 -10.1518 -8.5313 -8.5313 -8.4165 -8.4165 -8.4164 -8.4164 -8.3761 -8.3761 -3.7329 -3.7329 -3.7098 -3.7098 -3.5804 -3.5804 -3.5670 -3.5670 -3.3976 -3.3976 -3.3915 -3.3915 -3.2447 -3.2447 -3.2159 -3.2159 3.0787 3.0787 3.2702 3.2702 3.3152 3.3152 3.8626 3.8626 k = 0.2973 0.2973-0.0000 ( 8098 PWs) bands (ev): -15.0291 -15.0291 -14.9081 -14.9081 -14.9081 -14.9081 -14.8763 -14.8763 -10.2738 -10.2738 -10.2508 -10.2508 -10.2494 -10.2494 -10.1452 -10.1452 -8.5374 -8.5374 -8.4138 -8.4138 -8.4137 -8.4137 -8.3741 -8.3741 -3.7364 -3.7364 -3.7107 -3.7107 -3.5740 -3.5740 -3.5704 -3.5704 -3.3989 -3.3989 -3.3904 -3.3904 -3.2428 -3.2428 -3.2114 -3.2114 3.0411 3.0411 3.2201 3.2201 3.2675 3.2675 3.8679 3.8679 k = 0.2838 0.2838-0.0000 ( 8116 PWs) bands (ev): -15.0359 -15.0359 -14.9055 -14.9055 -14.9055 -14.9055 -14.8747 -14.8747 -10.2754 -10.2754 -10.2531 -10.2531 -10.2517 -10.2517 -10.1386 -10.1386 -8.5432 -8.5432 -8.4110 -8.4110 -8.4109 -8.4109 -8.3723 -8.3723 -3.7398 -3.7398 -3.7120 -3.7120 -3.5813 -3.5813 -3.5628 -3.5628 -3.4050 -3.4050 -3.3813 -3.3813 -3.2406 -3.2406 -3.2072 -3.2072 3.0041 3.0041 3.1699 3.1699 3.2189 3.2189 3.8741 3.8741 k = 0.2703 0.2703-0.0000 ( 8114 PWs) bands (ev): -15.0426 -15.0426 -14.9029 -14.9029 -14.9029 -14.9029 -14.8732 -14.8732 -10.2768 -10.2768 -10.2555 -10.2555 -10.2541 -10.2541 -10.1320 -10.1320 -8.5488 -8.5488 -8.4081 -8.4081 -8.4080 -8.4080 -8.3707 -8.3707 -3.7431 -3.7431 -3.7136 -3.7136 -3.5918 -3.5918 -3.5541 -3.5541 -3.4108 -3.4108 -3.3698 -3.3698 -3.2381 -3.2381 -3.2030 -3.2030 2.9678 2.9678 3.1202 3.1202 3.1699 3.1699 3.8810 3.8810 k = 0.2568 0.2568-0.0000 ( 8126 PWs) bands (ev): -15.0491 -15.0491 -14.9002 -14.9002 -14.9002 -14.9002 -14.8720 -14.8720 -10.2782 -10.2782 -10.2579 -10.2579 -10.2565 -10.2565 -10.1256 -10.1256 -8.5542 -8.5542 -8.4051 -8.4051 -8.4050 -8.4050 -8.3694 -8.3694 -3.7463 -3.7463 -3.7156 -3.7156 -3.6038 -3.6038 -3.5453 -3.5453 -3.4163 -3.4163 -3.3567 -3.3567 -3.2352 -3.2352 -3.1990 -3.1990 2.9322 2.9322 3.0712 3.0712 3.1208 3.1208 3.8885 3.8885 k = 0.2432 0.2432-0.0000 ( 8130 PWs) bands (ev): -15.0555 -15.0555 -14.8976 -14.8976 -14.8975 -14.8975 -14.8709 -14.8709 -10.2795 -10.2795 -10.2604 -10.2604 -10.2590 -10.2590 -10.1192 -10.1192 -8.5592 -8.5592 -8.4020 -8.4020 -8.4019 -8.4019 -8.3682 -8.3682 -3.7494 -3.7494 -3.7182 -3.7182 -3.6169 -3.6169 -3.5366 -3.5366 -3.4213 -3.4213 -3.3425 -3.3425 -3.2320 -3.2320 -3.1952 -3.1952 2.8975 2.8975 3.0233 3.0233 3.0720 3.0720 3.8963 3.8963 k = 0.2297 0.2297-0.0000 ( 8118 PWs) bands (ev): -15.0617 -15.0617 -14.8949 -14.8949 -14.8949 -14.8949 -14.8700 -14.8700 -10.2807 -10.2807 -10.2629 -10.2629 -10.2615 -10.2615 -10.1130 -10.1130 -8.5640 -8.5640 -8.3989 -8.3989 -8.3988 -8.3988 -8.3673 -8.3673 -3.7524 -3.7524 -3.7212 -3.7212 -3.6305 -3.6305 -3.5280 -3.5280 -3.4258 -3.4258 -3.3276 -3.3276 -3.2284 -3.2284 -3.1915 -3.1915 2.8639 2.8639 2.9767 2.9767 3.0239 3.0239 3.9045 3.9045 k = 0.2162 0.2162-0.0000 ( 8116 PWs) bands (ev): -15.0677 -15.0677 -14.8922 -14.8922 -14.8922 -14.8922 -14.8693 -14.8693 -10.2818 -10.2818 -10.2654 -10.2654 -10.2640 -10.2640 -10.1069 -10.1069 -8.5685 -8.5685 -8.3958 -8.3958 -8.3957 -8.3957 -8.3665 -8.3665 -3.7553 -3.7553 -3.7246 -3.7246 -3.6443 -3.6443 -3.5196 -3.5196 -3.4299 -3.4299 -3.3124 -3.3124 -3.2244 -3.2244 -3.1881 -3.1881 2.8313 2.8313 2.9316 2.9316 2.9768 2.9768 3.9129 3.9129 k = 0.2027 0.2027-0.0000 ( 8112 PWs) bands (ev): -15.0734 -15.0734 -14.8896 -14.8896 -14.8896 -14.8896 -14.8686 -14.8686 -10.2829 -10.2829 -10.2679 -10.2679 -10.2666 -10.2666 -10.1011 -10.1011 -8.5727 -8.5727 -8.3927 -8.3927 -8.3926 -8.3926 -8.3658 -8.3658 -3.7581 -3.7581 -3.7285 -3.7285 -3.6582 -3.6582 -3.5115 -3.5115 -3.4334 -3.4334 -3.2971 -3.2971 -3.2201 -3.2201 -3.1847 -3.1847 2.7999 2.7999 2.8883 2.8883 2.9309 2.9309 3.9215 3.9215 k = 0.1892 0.1892-0.0000 ( 8113 PWs) bands (ev): -15.0789 -15.0789 -14.8870 -14.8870 -14.8870 -14.8870 -14.8681 -14.8681 -10.2838 -10.2838 -10.2703 -10.2703 -10.2691 -10.2691 -10.0955 -10.0955 -8.5765 -8.5765 -8.3896 -8.3896 -8.3895 -8.3895 -8.3653 -8.3653 -3.7607 -3.7607 -3.7327 -3.7327 -3.6718 -3.6718 -3.5037 -3.5037 -3.4365 -3.4365 -3.2820 -3.2820 -3.2153 -3.2153 -3.1816 -3.1816 2.7699 2.7699 2.8471 2.8471 2.8866 2.8866 3.9301 3.9301 k = 0.1757 0.1757-0.0000 ( 8103 PWs) bands (ev): -15.0841 -15.0841 -14.8846 -14.8846 -14.8845 -14.8845 -14.8677 -14.8677 -10.2847 -10.2847 -10.2727 -10.2727 -10.2716 -10.2716 -10.0902 -10.0902 -8.5801 -8.5801 -8.3866 -8.3866 -8.3865 -8.3865 -8.3648 -8.3648 -3.7632 -3.7632 -3.7372 -3.7372 -3.6851 -3.6851 -3.4964 -3.4964 -3.4392 -3.4392 -3.2673 -3.2673 -3.2102 -3.2102 -3.1786 -3.1786 2.7413 2.7413 2.8079 2.8079 2.8440 2.8440 3.9386 3.9386 k = 0.1622 0.1622-0.0000 ( 8103 PWs) bands (ev): -15.0890 -15.0890 -14.8822 -14.8822 -14.8822 -14.8822 -14.8674 -14.8674 -10.2856 -10.2856 -10.2750 -10.2750 -10.2740 -10.2740 -10.0851 -10.0851 -8.5834 -8.5834 -8.3837 -8.3837 -8.3836 -8.3836 -8.3645 -8.3645 -3.7656 -3.7656 -3.7419 -3.7419 -3.6979 -3.6979 -3.4895 -3.4895 -3.4414 -3.4414 -3.2530 -3.2530 -3.2049 -3.2049 -3.1759 -3.1759 2.7144 2.7144 2.7711 2.7711 2.8035 2.8035 3.9471 3.9471 k = 0.1486 0.1486-0.0000 ( 8113 PWs) bands (ev): -15.0936 -15.0936 -14.8799 -14.8799 -14.8799 -14.8799 -14.8672 -14.8672 -10.2864 -10.2864 -10.2773 -10.2773 -10.2764 -10.2764 -10.0804 -10.0804 -8.5864 -8.5864 -8.3809 -8.3809 -8.3808 -8.3808 -8.3643 -8.3643 -3.7678 -3.7678 -3.7467 -3.7467 -3.7100 -3.7100 -3.4831 -3.4831 -3.4433 -3.4433 -3.2394 -3.2394 -3.1995 -3.1995 -3.1733 -3.1733 2.6890 2.6890 2.7367 2.7367 2.7653 2.7653 3.9554 3.9554 k = 0.1351 0.1351-0.0000 ( 8113 PWs) bands (ev): -15.0979 -15.0979 -14.8778 -14.8778 -14.8778 -14.8778 -14.8670 -14.8670 -10.2871 -10.2871 -10.2794 -10.2794 -10.2786 -10.2786 -10.0760 -10.0760 -8.5891 -8.5891 -8.3782 -8.3782 -8.3781 -8.3781 -8.3641 -8.3641 -3.7699 -3.7699 -3.7515 -3.7515 -3.7214 -3.7214 -3.4773 -3.4773 -3.4448 -3.4448 -3.2265 -3.2265 -3.1940 -3.1940 -3.1709 -3.1709 2.6655 2.6655 2.7049 2.7049 2.7296 2.7296 3.9633 3.9633 k = 0.1216 0.1216-0.0000 ( 8119 PWs) bands (ev): -15.1018 -15.1018 -14.8758 -14.8758 -14.8758 -14.8758 -14.8669 -14.8669 -10.2878 -10.2878 -10.2814 -10.2814 -10.2807 -10.2807 -10.0720 -10.0720 -8.5915 -8.5915 -8.3757 -8.3757 -8.3756 -8.3756 -8.3640 -8.3640 -3.7718 -3.7718 -3.7561 -3.7561 -3.7320 -3.7320 -3.4720 -3.4720 -3.4461 -3.4461 -3.2145 -3.2145 -3.1885 -3.1885 -3.1687 -3.1687 2.6439 2.6439 2.6757 2.6757 2.6966 2.6966 3.9709 3.9709 k = 0.1081 0.1081-0.0000 ( 8129 PWs) bands (ev): -15.1053 -15.1053 -14.8740 -14.8740 -14.8740 -14.8740 -14.8668 -14.8668 -10.2884 -10.2884 -10.2832 -10.2832 -10.2827 -10.2827 -10.0683 -10.0683 -8.5937 -8.5937 -8.3733 -8.3733 -8.3733 -8.3733 -8.3639 -8.3639 -3.7736 -3.7736 -3.7606 -3.7606 -3.7416 -3.7416 -3.4673 -3.4673 -3.4471 -3.4471 -3.2035 -3.2035 -3.1832 -3.1832 -3.1667 -3.1667 2.6243 2.6243 2.6494 2.6494 2.6665 2.6665 3.9781 3.9781 k = 0.0946 0.0946-0.0000 ( 8129 PWs) bands (ev): -15.1085 -15.1085 -14.8724 -14.8724 -14.8724 -14.8724 -14.8668 -14.8668 -10.2889 -10.2889 -10.2849 -10.2849 -10.2844 -10.2844 -10.0650 -10.0650 -8.5955 -8.5955 -8.3712 -8.3712 -8.3712 -8.3712 -8.3638 -8.3638 -3.7751 -3.7751 -3.7647 -3.7647 -3.7503 -3.7503 -3.4632 -3.4632 -3.4478 -3.4478 -3.1936 -3.1936 -3.1782 -3.1782 -3.1649 -3.1649 2.6067 2.6067 2.6260 2.6260 2.6395 2.6395 3.9846 3.9846 k = 0.0811 0.0811-0.0000 ( 8131 PWs) bands (ev): -15.1112 -15.1112 -14.8710 -14.8710 -14.8710 -14.8710 -14.8668 -14.8668 -10.2894 -10.2894 -10.2864 -10.2864 -10.2860 -10.2860 -10.0622 -10.0622 -8.5972 -8.5972 -8.3693 -8.3693 -8.3693 -8.3693 -8.3638 -8.3638 -3.7766 -3.7766 -3.7685 -3.7685 -3.7579 -3.7579 -3.4596 -3.4596 -3.4484 -3.4484 -3.1849 -3.1849 -3.1735 -3.1735 -3.1633 -3.1633 2.5913 2.5913 2.6055 2.6055 2.6157 2.6157 3.9905 3.9905 k = 0.0676 0.0676-0.0000 ( 8141 PWs) bands (ev): -15.1136 -15.1136 -14.8697 -14.8697 -14.8697 -14.8697 -14.8668 -14.8668 -10.2898 -10.2898 -10.2877 -10.2877 -10.2874 -10.2874 -10.0597 -10.0597 -8.5985 -8.5985 -8.3677 -8.3677 -8.3676 -8.3676 -8.3638 -8.3638 -3.7779 -3.7779 -3.7718 -3.7718 -3.7644 -3.7644 -3.4566 -3.4566 -3.4489 -3.4489 -3.1775 -3.1775 -3.1693 -3.1693 -3.1619 -3.1619 2.5782 2.5782 2.5880 2.5880 2.5953 2.5953 3.9956 3.9956 k = 0.0541 0.0541-0.0000 ( 8145 PWs) bands (ev): -15.1155 -15.1155 -14.8687 -14.8687 -14.8687 -14.8687 -14.8668 -14.8668 -10.2901 -10.2901 -10.2887 -10.2887 -10.2886 -10.2886 -10.0577 -10.0577 -8.5996 -8.5996 -8.3663 -8.3663 -8.3663 -8.3663 -8.3638 -8.3638 -3.7791 -3.7791 -3.7745 -3.7745 -3.7697 -3.7697 -3.4541 -3.4541 -3.4493 -3.4493 -3.1716 -3.1716 -3.1657 -3.1657 -3.1607 -3.1607 2.5673 2.5673 2.5737 2.5737 2.5785 2.5785 4.0000 4.0000 k = 0.0405 0.0405-0.0000 ( 8161 PWs) bands (ev): -15.1171 -15.1171 -14.8679 -14.8679 -14.8679 -14.8679 -14.8668 -14.8668 -10.2903 -10.2903 -10.2896 -10.2896 -10.2895 -10.2895 -10.0561 -10.0561 -8.6005 -8.6005 -8.3653 -8.3653 -8.3652 -8.3652 -8.3638 -8.3638 -3.7802 -3.7802 -3.7765 -3.7765 -3.7738 -3.7738 -3.4522 -3.4522 -3.4495 -3.4495 -3.1672 -3.1672 -3.1626 -3.1626 -3.1596 -3.1596 2.5586 2.5586 2.5625 2.5625 2.5654 2.5654 4.0034 4.0034 k = 0.0270 0.0270-0.0000 ( 8169 PWs) bands (ev): -15.1181 -15.1181 -14.8673 -14.8673 -14.8673 -14.8673 -14.8669 -14.8669 -10.2905 -10.2905 -10.2902 -10.2902 -10.2901 -10.2901 -10.0550 -10.0550 -8.6011 -8.6011 -8.3645 -8.3645 -8.3645 -8.3645 -8.3639 -8.3639 -3.7814 -3.7814 -3.7778 -3.7778 -3.7766 -3.7766 -3.4509 -3.4509 -3.4497 -3.4497 -3.1644 -3.1644 -3.1600 -3.1600 -3.1587 -3.1587 2.5522 2.5522 2.5546 2.5546 2.5561 2.5561 4.0057 4.0058 k = 0.0135 0.0135-0.0000 ( 8181 PWs) bands (ev): -15.1188 -15.1188 -14.8670 -14.8670 -14.8670 -14.8670 -14.8669 -14.8669 -10.2907 -10.2907 -10.2906 -10.2906 -10.2905 -10.2905 -10.0543 -10.0543 -8.6015 -8.6015 -8.3641 -8.3641 -8.3640 -8.3640 -8.3639 -8.3639 -3.7823 -3.7823 -3.7785 -3.7785 -3.7782 -3.7782 -3.4501 -3.4501 -3.4498 -3.4498 -3.1630 -3.1630 -3.1584 -3.1584 -3.1580 -3.1580 2.5480 2.5480 2.5502 2.5502 2.5506 2.5506 4.0069 4.0070 k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -15.1190 -15.1190 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -10.2908 -10.2908 -10.2908 -10.2908 -10.2906 -10.2906 -10.0541 -10.0541 -8.6016 -8.6016 -8.3640 -8.3640 -8.3639 -8.3639 -8.3639 -8.3639 -3.7826 -3.7826 -3.7787 -3.7787 -3.7787 -3.7787 -3.4498 -3.4498 -3.4498 -3.4498 -3.1625 -3.1625 -3.1578 -3.1578 -3.1578 -3.1578 2.5464 2.5464 2.5488 2.5488 2.5488 2.5488 4.0069 4.0070 k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -15.1190 -15.1190 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -14.8669 -10.2908 -10.2908 -10.2908 -10.2908 -10.2906 -10.2906 -10.0541 -10.0541 -8.6016 -8.6016 -8.3640 -8.3640 -8.3639 -8.3639 -8.3639 -8.3639 -3.7826 -3.7826 -3.7787 -3.7787 -3.7787 -3.7787 -3.4498 -3.4498 -3.4498 -3.4498 -3.1625 -3.1625 -3.1578 -3.1578 -3.1578 -3.1578 2.5464 2.5464 2.5488 2.5488 2.5488 2.5488 4.0069 4.0070 k = 0.0111 0.0111 0.0111 ( 8181 PWs) bands (ev): -15.1188 -15.1188 -14.8670 -14.8670 -14.8670 -14.8670 -14.8669 -14.8669 -10.2906 -10.2906 -10.2906 -10.2906 -10.2905 -10.2905 -10.0543 -10.0543 -8.6015 -8.6015 -8.3640 -8.3640 -8.3640 -8.3640 -8.3640 -8.3640 -3.7823 -3.7823 -3.7785 -3.7785 -3.7782 -3.7782 -3.4499 -3.4499 -3.4499 -3.4499 -3.1630 -3.1630 -3.1584 -3.1584 -3.1580 -3.1580 2.5480 2.5480 2.5502 2.5502 2.5506 2.5506 4.0069 4.0079 k = 0.0222 0.0222 0.0222 ( 8169 PWs) bands (ev): -15.1181 -15.1181 -14.8672 -14.8672 -14.8672 -14.8672 -14.8672 -14.8672 -10.2904 -10.2904 -10.2903 -10.2903 -10.2901 -10.2901 -10.0550 -10.0550 -8.6011 -8.6011 -8.3643 -8.3643 -8.3643 -8.3643 -8.3643 -8.3643 -3.7815 -3.7815 -3.7777 -3.7777 -3.7766 -3.7766 -3.4503 -3.4503 -3.4503 -3.4503 -3.1645 -3.1645 -3.1600 -3.1600 -3.1587 -3.1587 2.5520 2.5520 2.5550 2.5550 2.5561 2.5561 4.0059 4.0059 k = 0.0333 0.0333 0.0333 ( 8163 PWs) bands (ev): -15.1170 -15.1170 -14.8676 -14.8676 -14.8676 -14.8676 -14.8676 -14.8676 -10.2900 -10.2900 -10.2899 -10.2899 -10.2894 -10.2894 -10.0562 -10.0562 -8.6005 -8.6005 -8.3648 -8.3648 -8.3648 -8.3648 -8.3648 -8.3648 -3.7807 -3.7807 -3.7758 -3.7758 -3.7740 -3.7740 -3.4509 -3.4509 -3.4509 -3.4509 -3.1678 -3.1678 -3.1619 -3.1619 -3.1598 -3.1598 2.5580 2.5580 2.5639 2.5639 2.5653 2.5653 4.0035 4.0035 k = 0.0444 0.0444 0.0444 ( 8145 PWs) bands (ev): -15.1155 -15.1155 -14.8681 -14.8681 -14.8681 -14.8681 -14.8681 -14.8681 -10.2894 -10.2894 -10.2894 -10.2894 -10.2885 -10.2885 -10.0578 -10.0578 -8.5996 -8.5996 -8.3655 -8.3655 -8.3655 -8.3655 -8.3655 -8.3655 -3.7801 -3.7801 -3.7726 -3.7726 -3.7704 -3.7704 -3.4517 -3.4517 -3.4517 -3.4517 -3.1731 -3.1731 -3.1638 -3.1638 -3.1612 -3.1612 2.5660 2.5660 2.5766 2.5766 2.5780 2.5780 4.0000 4.0000 k = 0.0556 0.0556 0.0556 ( 8124 PWs) bands (ev): -15.1135 -15.1135 -14.8688 -14.8688 -14.8688 -14.8688 -14.8688 -14.8688 -10.2887 -10.2887 -10.2887 -10.2887 -10.2873 -10.2873 -10.0598 -10.0598 -8.5985 -8.5985 -8.3664 -8.3664 -8.3664 -8.3664 -8.3664 -8.3664 -3.7798 -3.7798 -3.7682 -3.7682 -3.7659 -3.7659 -3.4528 -3.4528 -3.4528 -3.4528 -3.1802 -3.1802 -3.1658 -3.1658 -3.1630 -3.1630 2.5761 2.5761 2.5928 2.5928 2.5943 2.5943 3.9952 3.9952 k = 0.0667 0.0667 0.0667 ( 8136 PWs) bands (ev): -15.1111 -15.1111 -14.8696 -14.8696 -14.8696 -14.8696 -14.8696 -14.8696 -10.2879 -10.2879 -10.2878 -10.2878 -10.2859 -10.2859 -10.0623 -10.0623 -8.5971 -8.5971 -8.3675 -8.3675 -8.3675 -8.3675 -8.3675 -8.3675 -3.7795 -3.7795 -3.7628 -3.7628 -3.7604 -3.7604 -3.4541 -3.4541 -3.4541 -3.4541 -3.1889 -3.1889 -3.1680 -3.1680 -3.1651 -3.1651 2.5884 2.5884 2.6125 2.6125 2.6140 2.6140 3.9891 3.9891 k = 0.0778 0.0778 0.0778 ( 8124 PWs) bands (ev): -15.1083 -15.1083 -14.8706 -14.8706 -14.8705 -14.8705 -14.8705 -14.8705 -10.2870 -10.2870 -10.2869 -10.2869 -10.2843 -10.2843 -10.0652 -10.0652 -8.5954 -8.5954 -8.3688 -8.3688 -8.3688 -8.3688 -8.3688 -8.3688 -3.7792 -3.7792 -3.7566 -3.7566 -3.7541 -3.7541 -3.4556 -3.4556 -3.4555 -3.4555 -3.1992 -3.1992 -3.1704 -3.1704 -3.1674 -3.1674 2.6028 2.6028 2.6355 2.6355 2.6371 2.6371 3.9817 3.9817 k = 0.0889 0.0889 0.0889 ( 8136 PWs) bands (ev): -15.1052 -15.1052 -14.8718 -14.8718 -14.8717 -14.8717 -14.8716 -14.8716 -10.2859 -10.2859 -10.2858 -10.2858 -10.2825 -10.2825 -10.0685 -10.0685 -8.5935 -8.5935 -8.3703 -8.3703 -8.3702 -8.3702 -8.3702 -8.3702 -3.7790 -3.7790 -3.7497 -3.7497 -3.7471 -3.7471 -3.4572 -3.4572 -3.4572 -3.4572 -3.2109 -3.2109 -3.1728 -3.1728 -3.1699 -3.1699 2.6192 2.6192 2.6618 2.6618 2.6634 2.6634 3.9729 3.9729 k = 0.1000 0.1000 0.1000 ( 8130 PWs) bands (ev): -15.1016 -15.1016 -14.8730 -14.8730 -14.8729 -14.8729 -14.8729 -14.8729 -10.2847 -10.2847 -10.2846 -10.2846 -10.2805 -10.2805 -10.0722 -10.0722 -8.5914 -8.5914 -8.3718 -8.3718 -8.3718 -8.3718 -8.3718 -8.3718 -3.7788 -3.7788 -3.7421 -3.7421 -3.7395 -3.7395 -3.4589 -3.4589 -3.4589 -3.4589 -3.2240 -3.2240 -3.1753 -3.1753 -3.1723 -3.1723 2.6375 2.6375 2.6912 2.6912 2.6927 2.6927 3.9627 3.9627 k = 0.1111 0.1111 0.1111 ( 8136 PWs) bands (ev): -15.0977 -15.0977 -14.8744 -14.8744 -14.8742 -14.8742 -14.8742 -14.8742 -10.2834 -10.2834 -10.2833 -10.2833 -10.2784 -10.2784 -10.0763 -10.0763 -8.5889 -8.5889 -8.3736 -8.3736 -8.3735 -8.3735 -8.3735 -8.3735 -3.7787 -3.7787 -3.7341 -3.7341 -3.7315 -3.7315 -3.4607 -3.4607 -3.4606 -3.4606 -3.2384 -3.2384 -3.1778 -3.1778 -3.1748 -3.1748 2.6578 2.6578 2.7235 2.7235 2.7251 2.7251 3.9512 3.9512 k = 0.1222 0.1222 0.1222 ( 8124 PWs) bands (ev): -15.0934 -15.0934 -14.8758 -14.8758 -14.8757 -14.8757 -14.8757 -14.8757 -10.2820 -10.2820 -10.2819 -10.2819 -10.2762 -10.2762 -10.0808 -10.0808 -8.5861 -8.5861 -8.3754 -8.3754 -8.3753 -8.3753 -8.3753 -8.3753 -3.7786 -3.7786 -3.7257 -3.7257 -3.7231 -3.7231 -3.4623 -3.4623 -3.4623 -3.4623 -3.2540 -3.2540 -3.1801 -3.1801 -3.1772 -3.1772 2.6798 2.6798 2.7586 2.7586 2.7602 2.7602 3.9385 3.9385 k = 0.1333 0.1333 0.1333 ( 8103 PWs) bands (ev): -15.0887 -15.0887 -14.8774 -14.8774 -14.8773 -14.8773 -14.8773 -14.8773 -10.2805 -10.2805 -10.2805 -10.2805 -10.2739 -10.2739 -10.0856 -10.0856 -8.5831 -8.5831 -8.3773 -8.3773 -8.3773 -8.3773 -8.3772 -8.3772 -3.7785 -3.7785 -3.7173 -3.7173 -3.7147 -3.7147 -3.4637 -3.4637 -3.4636 -3.4636 -3.2708 -3.2708 -3.1823 -3.1823 -3.1793 -3.1793 2.7036 2.7036 2.7963 2.7963 2.7979 2.7979 3.9248 3.9248 k = 0.1444 0.1444 0.1444 ( 8103 PWs) bands (ev): -15.0838 -15.0838 -14.8791 -14.8791 -14.8789 -14.8789 -14.8789 -14.8789 -10.2790 -10.2790 -10.2789 -10.2789 -10.2715 -10.2715 -10.0907 -10.0907 -8.5797 -8.5797 -8.3793 -8.3793 -8.3793 -8.3793 -8.3792 -8.3792 -3.7786 -3.7786 -3.7091 -3.7091 -3.7065 -3.7065 -3.4647 -3.4647 -3.4645 -3.4645 -3.2886 -3.2886 -3.1842 -3.1842 -3.1813 -3.1813 2.7290 2.7290 2.8365 2.8365 2.8381 2.8381 3.9101 3.9101 k = 0.1556 0.1556 0.1556 ( 8103 PWs) bands (ev): -15.0786 -15.0786 -14.8809 -14.8809 -14.8807 -14.8807 -14.8807 -14.8807 -10.2775 -10.2775 -10.2774 -10.2774 -10.2691 -10.2691 -10.0961 -10.0961 -8.5761 -8.5761 -8.3814 -8.3814 -8.3814 -8.3814 -8.3813 -8.3813 -3.7787 -3.7787 -3.7013 -3.7013 -3.6987 -3.6987 -3.4649 -3.4649 -3.4647 -3.4647 -3.3073 -3.3073 -3.1858 -3.1858 -3.1830 -3.1830 2.7559 2.7559 2.8788 2.8788 2.8805 2.8805 3.8947 3.8947 k = 0.1667 0.1667 0.1667 ( 8106 PWs) bands (ev): -15.0731 -15.0731 -14.8828 -14.8828 -14.8826 -14.8826 -14.8826 -14.8826 -10.2758 -10.2758 -10.2758 -10.2758 -10.2667 -10.2667 -10.1018 -10.1018 -8.5721 -8.5721 -8.3835 -8.3835 -8.3835 -8.3835 -8.3833 -8.3833 -3.7789 -3.7789 -3.6943 -3.6943 -3.6917 -3.6917 -3.4641 -3.4641 -3.4639 -3.4639 -3.3269 -3.3269 -3.1871 -3.1871 -3.1843 -3.1843 2.7841 2.7841 2.9232 2.9232 2.9249 2.9249 3.8788 3.8788 k = 0.1778 0.1778 0.1778 ( 8112 PWs) bands (ev): -15.0674 -15.0674 -14.8847 -14.8847 -14.8845 -14.8845 -14.8845 -14.8845 -10.2742 -10.2742 -10.2741 -10.2741 -10.2643 -10.2643 -10.1077 -10.1077 -8.5679 -8.5679 -8.3857 -8.3857 -8.3857 -8.3857 -8.3855 -8.3855 -3.7793 -3.7793 -3.6884 -3.6884 -3.6859 -3.6859 -3.4621 -3.4621 -3.4617 -3.4617 -3.3473 -3.3473 -3.1881 -3.1881 -3.1852 -3.1852 2.8137 2.8137 2.9694 2.9694 2.9711 2.9711 3.8624 3.8624 k = 0.1889 0.1889 0.1889 ( 8097 PWs) bands (ev): -15.0614 -15.0614 -14.8867 -14.8867 -14.8865 -14.8865 -14.8865 -14.8865 -10.2725 -10.2725 -10.2725 -10.2725 -10.2620 -10.2620 -10.1138 -10.1138 -8.5633 -8.5633 -8.3879 -8.3879 -8.3879 -8.3879 -8.3876 -8.3876 -3.7798 -3.7798 -3.6839 -3.6839 -3.6814 -3.6814 -3.4585 -3.4585 -3.4580 -3.4580 -3.3683 -3.3683 -3.1886 -3.1886 -3.1858 -3.1858 2.8444 2.8444 3.0171 3.0171 3.0188 3.0188 3.8458 3.8458 k = 0.2000 0.2000 0.2000 ( 8078 PWs) bands (ev): -15.0552 -15.0552 -14.8887 -14.8887 -14.8885 -14.8885 -14.8885 -14.8885 -10.2709 -10.2709 -10.2708 -10.2708 -10.2598 -10.2598 -10.1202 -10.1202 -8.5584 -8.5584 -8.3901 -8.3901 -8.3900 -8.3900 -8.3897 -8.3897 -3.7804 -3.7804 -3.6811 -3.6811 -3.6787 -3.6787 -3.4532 -3.4532 -3.4525 -3.4525 -3.3898 -3.3898 -3.1887 -3.1887 -3.1860 -3.1860 2.8761 2.8761 3.0662 3.0662 3.0678 3.0678 3.8291 3.8291 k = 0.2111 0.2111 0.2111 ( 8099 PWs) bands (ev): -15.0489 -15.0489 -14.8908 -14.8908 -14.8906 -14.8906 -14.8906 -14.8906 -10.2692 -10.2692 -10.2692 -10.2692 -10.2576 -10.2576 -10.1266 -10.1266 -8.5533 -8.5533 -8.3923 -8.3923 -8.3922 -8.3922 -8.3918 -8.3918 -3.7812 -3.7812 -3.6800 -3.6800 -3.6777 -3.6777 -3.4459 -3.4459 -3.4452 -3.4452 -3.4118 -3.4118 -3.1885 -3.1885 -3.1858 -3.1858 2.9086 2.9086 3.1163 3.1163 3.1180 3.1180 3.8124 3.8124 k = 0.2222 0.2222 0.2222 ( 8102 PWs) bands (ev): -15.0425 -15.0425 -14.8929 -14.8929 -14.8927 -14.8927 -14.8927 -14.8927 -10.2676 -10.2676 -10.2675 -10.2675 -10.2556 -10.2556 -10.1333 -10.1333 -8.5479 -8.5479 -8.3944 -8.3944 -8.3944 -8.3944 -8.3939 -8.3939 -3.7820 -3.7820 -3.6808 -3.6808 -3.6785 -3.6785 -3.4373 -3.4373 -3.4359 -3.4359 -3.4336 -3.4336 -3.1879 -3.1879 -3.1852 -3.1852 2.9420 2.9420 3.1671 3.1671 3.1688 3.1688 3.7958 3.7958 k = 0.2333 0.2333 0.2333 ( 8078 PWs) bands (ev): -15.0360 -15.0360 -14.8951 -14.8951 -14.8948 -14.8948 -14.8948 -14.8948 -10.2660 -10.2660 -10.2659 -10.2659 -10.2538 -10.2538 -10.1399 -10.1399 -8.5421 -8.5421 -8.3965 -8.3965 -8.3965 -8.3965 -8.3960 -8.3960 -3.7831 -3.7831 -3.6832 -3.6832 -3.6810 -3.6810 -3.4568 -3.4568 -3.4257 -3.4257 -3.4248 -3.4248 -3.1869 -3.1869 -3.1843 -3.1843 2.9759 2.9759 3.2185 3.2185 3.2202 3.2202 3.7794 3.7794 k = 0.2444 0.2444 0.2444 ( 8093 PWs) bands (ev): -15.0294 -15.0294 -14.8972 -14.8972 -14.8969 -14.8969 -14.8969 -14.8969 -10.2644 -10.2644 -10.2644 -10.2644 -10.2521 -10.2521 -10.1467 -10.1467 -8.5362 -8.5362 -8.3986 -8.3986 -8.3986 -8.3986 -8.3980 -8.3980 -3.7843 -3.7843 -3.6871 -3.6871 -3.6850 -3.6850 -3.4795 -3.4795 -3.4133 -3.4133 -3.4122 -3.4122 -3.1856 -3.1856 -3.1831 -3.1831 3.0103 3.0103 3.2701 3.2701 3.2718 3.2718 3.7634 3.7634 k = 0.2556 0.2556 0.2556 ( 8087 PWs) bands (ev): -15.0227 -15.0227 -14.8993 -14.8993 -14.8990 -14.8990 -14.8990 -14.8990 -10.2630 -10.2630 -10.2629 -10.2629 -10.2506 -10.2506 -10.1535 -10.1535 -8.5300 -8.5300 -8.4006 -8.4006 -8.4006 -8.4006 -8.3999 -8.3999 -3.7855 -3.7855 -3.6922 -3.6922 -3.6902 -3.6902 -3.5022 -3.5022 -3.3995 -3.3995 -3.3983 -3.3983 -3.1840 -3.1840 -3.1815 -3.1815 3.0450 3.0450 3.3215 3.3215 3.3233 3.3233 3.7476 3.7476 k = 0.2667 0.2667 0.2667 ( 8093 PWs) bands (ev): -15.0160 -15.0160 -14.9015 -14.9015 -14.9012 -14.9012 -14.9012 -14.9012 -10.2615 -10.2615 -10.2614 -10.2614 -10.2492 -10.2492 -10.1602 -10.1602 -8.5236 -8.5236 -8.4025 -8.4025 -8.4025 -8.4025 -8.4018 -8.4018 -3.7870 -3.7870 -3.6984 -3.6984 -3.6964 -3.6964 -3.5248 -3.5248 -3.3847 -3.3847 -3.3834 -3.3834 -3.1821 -3.1821 -3.1797 -3.1797 3.0798 3.0798 3.3725 3.3725 3.3743 3.3743 3.7323 3.7323 k = 0.2778 0.2778 0.2778 ( 8072 PWs) bands (ev): -15.0094 -15.0094 -14.9035 -14.9035 -14.9033 -14.9033 -14.9033 -14.9033 -10.2601 -10.2601 -10.2600 -10.2600 -10.2481 -10.2481 -10.1669 -10.1669 -8.5170 -8.5170 -8.4043 -8.4043 -8.4043 -8.4043 -8.4036 -8.4036 -3.7885 -3.7885 -3.7054 -3.7054 -3.7034 -3.7034 -3.5473 -3.5473 -3.3690 -3.3690 -3.3676 -3.3676 -3.1800 -3.1800 -3.1776 -3.1776 3.1147 3.1147 3.4226 3.4226 3.4244 3.4244 3.7175 3.7175 k = 0.2889 0.2889 0.2889 ( 8087 PWs) bands (ev): -15.0028 -15.0028 -14.9056 -14.9056 -14.9054 -14.9054 -14.9053 -14.9053 -10.2588 -10.2588 -10.2588 -10.2588 -10.2471 -10.2471 -10.1736 -10.1736 -8.5104 -8.5104 -8.4061 -8.4061 -8.4061 -8.4061 -8.4053 -8.4053 -3.7901 -3.7901 -3.7129 -3.7129 -3.7110 -3.7110 -3.5694 -3.5694 -3.3527 -3.3527 -3.3513 -3.3513 -3.1777 -3.1777 -3.1754 -3.1754 3.1493 3.1493 3.4714 3.4714 3.4733 3.4733 3.7032 3.7032 k = 0.3000 0.3000 0.3000 ( 8099 PWs) bands (ev): -14.9963 -14.9963 -14.9076 -14.9076 -14.9074 -14.9074 -14.9074 -14.9074 -10.2576 -10.2576 -10.2575 -10.2575 -10.2463 -10.2463 -10.1801 -10.1801 -8.5036 -8.5036 -8.4077 -8.4077 -8.4077 -8.4077 -8.4069 -8.4069 -3.7919 -3.7919 -3.7208 -3.7208 -3.7189 -3.7189 -3.5912 -3.5912 -3.3361 -3.3361 -3.3346 -3.3346 -3.1753 -3.1753 -3.1729 -3.1729 3.1836 3.1836 3.5182 3.5182 3.5202 3.5202 3.6894 3.6894 k = 0.3111 0.3111 0.3111 ( 8087 PWs) bands (ev): -14.9899 -14.9899 -14.9096 -14.9096 -14.9094 -14.9094 -14.9094 -14.9094 -10.2564 -10.2564 -10.2564 -10.2564 -10.2457 -10.2457 -10.1865 -10.1865 -8.4968 -8.4968 -8.4093 -8.4093 -8.4093 -8.4093 -8.4085 -8.4085 -3.7937 -3.7937 -3.7290 -3.7290 -3.7271 -3.7271 -3.6125 -3.6125 -3.3194 -3.3194 -3.3178 -3.3178 -3.1727 -3.1727 -3.1704 -3.1704 3.2175 3.2175 3.5624 3.5624 3.5644 3.5644 3.6761 3.6761 k = 0.3222 0.3222 0.3222 ( 8066 PWs) bands (ev): -14.9837 -14.9837 -14.9115 -14.9115 -14.9113 -14.9113 -14.9113 -14.9113 -10.2553 -10.2553 -10.2552 -10.2552 -10.2452 -10.2452 -10.1927 -10.1927 -8.4899 -8.4899 -8.4107 -8.4107 -8.4107 -8.4107 -8.4099 -8.4099 -3.7955 -3.7955 -3.7372 -3.7372 -3.7354 -3.7354 -3.6331 -3.6331 -3.3026 -3.3026 -3.3010 -3.3010 -3.1700 -3.1700 -3.1678 -3.1678 3.2507 3.2507 3.6028 3.6028 3.6048 3.6048 3.6635 3.6635 k = 0.3333 0.3333 0.3333 ( 8084 PWs) bands (ev): -14.9777 -14.9777 -14.9133 -14.9133 -14.9131 -14.9131 -14.9131 -14.9131 -10.2543 -10.2543 -10.2543 -10.2543 -10.2450 -10.2450 -10.1987 -10.1987 -8.4831 -8.4831 -8.4121 -8.4121 -8.4121 -8.4121 -8.4113 -8.4113 -3.7974 -3.7974 -3.7454 -3.7454 -3.7436 -3.7436 -3.6531 -3.6531 -3.2861 -3.2861 -3.2844 -3.2844 -3.1673 -3.1673 -3.1651 -3.1651 3.2830 3.2830 3.6375 3.6375 3.6396 3.6396 3.6514 3.6514 k = 0.3444 0.3444 0.3444 ( 8078 PWs) bands (ev): -14.9719 -14.9719 -14.9151 -14.9151 -14.9149 -14.9149 -14.9149 -14.9149 -10.2534 -10.2534 -10.2533 -10.2533 -10.2448 -10.2448 -10.2045 -10.2045 -8.4764 -8.4764 -8.4133 -8.4133 -8.4133 -8.4133 -8.4126 -8.4126 -3.7993 -3.7993 -3.7535 -3.7535 -3.7517 -3.7517 -3.6723 -3.6723 -3.2699 -3.2699 -3.2682 -3.2682 -3.1646 -3.1646 -3.1624 -3.1624 3.3143 3.3143 3.6400 3.6400 3.6640 3.6640 3.6660 3.6660 k = 0.3556 0.3556 0.3556 ( 8099 PWs) bands (ev): -14.9663 -14.9663 -14.9168 -14.9168 -14.9166 -14.9166 -14.9166 -14.9166 -10.2526 -10.2526 -10.2525 -10.2525 -10.2448 -10.2448 -10.2100 -10.2100 -8.4699 -8.4699 -8.4145 -8.4145 -8.4144 -8.4144 -8.4138 -8.4138 -3.8011 -3.8011 -3.7613 -3.7613 -3.7595 -3.7595 -3.6906 -3.6906 -3.2541 -3.2541 -3.2524 -3.2524 -3.1619 -3.1619 -3.1598 -3.1598 3.3445 3.3445 3.6292 3.6292 3.6791 3.6791 3.6810 3.6810 k = 0.3667 0.3667 0.3667 ( 8081 PWs) bands (ev): -14.9610 -14.9610 -14.9183 -14.9183 -14.9182 -14.9182 -14.9182 -14.9182 -10.2518 -10.2518 -10.2517 -10.2517 -10.2449 -10.2449 -10.2153 -10.2153 -8.4635 -8.4635 -8.4155 -8.4155 -8.4155 -8.4155 -8.4148 -8.4148 -3.8030 -3.8030 -3.7688 -3.7688 -3.7670 -3.7670 -3.7079 -3.7079 -3.2390 -3.2390 -3.2373 -3.2373 -3.1593 -3.1593 -3.1572 -3.1572 3.3733 3.3733 3.6191 3.6191 3.6819 3.6819 3.6835 3.6835 k = 0.3778 0.3778 0.3778 ( 8075 PWs) bands (ev): -14.9561 -14.9561 -14.9198 -14.9198 -14.9197 -14.9197 -14.9197 -14.9197 -10.2511 -10.2511 -10.2510 -10.2510 -10.2450 -10.2450 -10.2202 -10.2202 -8.4574 -8.4574 -8.4164 -8.4164 -8.4164 -8.4164 -8.4158 -8.4158 -3.8048 -3.8048 -3.7759 -3.7759 -3.7741 -3.7741 -3.7242 -3.7242 -3.2247 -3.2247 -3.2229 -3.2229 -3.1568 -3.1568 -3.1547 -3.1547 3.4006 3.4006 3.6097 3.6097 3.6749 3.6749 3.6763 3.6763 k = 0.3889 0.3889 0.3889 ( 8075 PWs) bands (ev): -14.9514 -14.9514 -14.9212 -14.9212 -14.9211 -14.9211 -14.9210 -14.9210 -10.2505 -10.2505 -10.2504 -10.2504 -10.2453 -10.2453 -10.2247 -10.2247 -8.4516 -8.4516 -8.4173 -8.4173 -8.4172 -8.4172 -8.4167 -8.4167 -3.8065 -3.8065 -3.7826 -3.7826 -3.7808 -3.7808 -3.7394 -3.7394 -3.2112 -3.2112 -3.2094 -3.2094 -3.1544 -3.1544 -3.1522 -3.1522 3.4262 3.4262 3.6010 3.6010 3.6621 3.6621 3.6634 3.6634 k = 0.4000 0.4000 0.4000 ( 8090 PWs) bands (ev): -14.9471 -14.9471 -14.9224 -14.9224 -14.9223 -14.9223 -14.9223 -14.9223 -10.2499 -10.2499 -10.2499 -10.2499 -10.2456 -10.2456 -10.2290 -10.2290 -8.4462 -8.4462 -8.4180 -8.4180 -8.4180 -8.4180 -8.4175 -8.4175 -3.8081 -3.8081 -3.7888 -3.7888 -3.7870 -3.7870 -3.7534 -3.7534 -3.1986 -3.1986 -3.1968 -3.1968 -3.1521 -3.1521 -3.1500 -3.1500 3.4499 3.4499 3.5930 3.5930 3.6468 3.6468 3.6479 3.6479 k = 0.4111 0.4111 0.4111 ( 8072 PWs) bands (ev): -14.9432 -14.9432 -14.9236 -14.9236 -14.9235 -14.9235 -14.9235 -14.9235 -10.2494 -10.2494 -10.2494 -10.2494 -10.2459 -10.2459 -10.2328 -10.2328 -8.4412 -8.4412 -8.4186 -8.4186 -8.4186 -8.4186 -8.4183 -8.4183 -3.8097 -3.8097 -3.7944 -3.7944 -3.7926 -3.7926 -3.7660 -3.7660 -3.1871 -3.1871 -3.1853 -3.1853 -3.1500 -3.1500 -3.1479 -3.1479 3.4716 3.4716 3.5858 3.5858 3.6308 3.6308 3.6318 3.6318 k = 0.4222 0.4222 0.4222 ( 8072 PWs) bands (ev): -14.9397 -14.9397 -14.9246 -14.9246 -14.9245 -14.9245 -14.9245 -14.9245 -10.2490 -10.2490 -10.2490 -10.2490 -10.2463 -10.2463 -10.2362 -10.2362 -8.4366 -8.4366 -8.4192 -8.4192 -8.4192 -8.4192 -8.4189 -8.4189 -3.8111 -3.8111 -3.7995 -3.7995 -3.7977 -3.7977 -3.7774 -3.7774 -3.1767 -3.1767 -3.1750 -3.1750 -3.1481 -3.1481 -3.1459 -3.1459 3.4912 3.4912 3.5794 3.5794 3.6152 3.6152 3.6162 3.6162 k = 0.4333 0.4333 0.4333 ( 8075 PWs) bands (ev): -14.9367 -14.9367 -14.9255 -14.9255 -14.9254 -14.9254 -14.9254 -14.9254 -10.2487 -10.2487 -10.2486 -10.2486 -10.2466 -10.2466 -10.2392 -10.2392 -8.4326 -8.4326 -8.4197 -8.4197 -8.4197 -8.4197 -8.4194 -8.4194 -3.8124 -3.8124 -3.8039 -3.8039 -3.8021 -3.8021 -3.7873 -3.7873 -3.1676 -3.1676 -3.1658 -3.1658 -3.1464 -3.1464 -3.1442 -3.1442 3.5085 3.5085 3.5737 3.5737 3.6008 3.6008 3.6017 3.6017 k = 0.4444 0.4444 0.4444 ( 8099 PWs) bands (ev): -14.9341 -14.9341 -14.9262 -14.9262 -14.9262 -14.9262 -14.9262 -14.9262 -10.2484 -10.2484 -10.2483 -10.2483 -10.2469 -10.2469 -10.2418 -10.2418 -8.4291 -8.4291 -8.4201 -8.4201 -8.4201 -8.4201 -8.4199 -8.4199 -3.8136 -3.8136 -3.8076 -3.8076 -3.8060 -3.8060 -3.7958 -3.7958 -3.1597 -3.1597 -3.1580 -3.1580 -3.1449 -3.1449 -3.1427 -3.1427 3.5233 3.5233 3.5689 3.5689 3.5881 3.5881 3.5890 3.5890 k = 0.4556 0.4556 0.4556 ( 8096 PWs) bands (ev): -14.9319 -14.9319 -14.9269 -14.9269 -14.9269 -14.9269 -14.9268 -14.9268 -10.2482 -10.2482 -10.2481 -10.2481 -10.2472 -10.2472 -10.2439 -10.2439 -8.4262 -8.4262 -8.4204 -8.4204 -8.4204 -8.4204 -8.4203 -8.4203 -3.8147 -3.8147 -3.8106 -3.8106 -3.8091 -3.8091 -3.8028 -3.8028 -3.1532 -3.1532 -3.1516 -3.1516 -3.1437 -3.1437 -3.1413 -3.1413 3.5356 3.5356 3.5650 3.5650 3.5774 3.5774 3.5782 3.5782 k = 0.4667 0.4667 0.4667 ( 8090 PWs) bands (ev): -14.9302 -14.9302 -14.9274 -14.9274 -14.9273 -14.9273 -14.9273 -14.9273 -10.2480 -10.2480 -10.2479 -10.2479 -10.2474 -10.2474 -10.2456 -10.2456 -8.4239 -8.4239 -8.4207 -8.4207 -8.4206 -8.4206 -8.4206 -8.4206 -3.8159 -3.8159 -3.8127 -3.8127 -3.8116 -3.8116 -3.8082 -3.8082 -3.1481 -3.1481 -3.1468 -3.1468 -3.1427 -3.1427 -3.1401 -3.1401 3.5453 3.5453 3.5619 3.5619 3.5688 3.5688 3.5696 3.5696 k = 0.4778 0.4778 0.4778 ( 8108 PWs) bands (ev): -14.9290 -14.9290 -14.9277 -14.9277 -14.9277 -14.9277 -14.9277 -14.9277 -10.2479 -10.2479 -10.2478 -10.2478 -10.2476 -10.2476 -10.2468 -10.2468 -8.4223 -8.4223 -8.4208 -8.4208 -8.4208 -8.4208 -8.4208 -8.4208 -3.8171 -3.8171 -3.8140 -3.8140 -3.8133 -3.8133 -3.8119 -3.8119 -3.1444 -3.1444 -3.1435 -3.1435 -3.1420 -3.1420 -3.1390 -3.1390 3.5522 3.5522 3.5596 3.5596 3.5627 3.5627 3.5633 3.5633 k = 0.4889 0.4889 0.4889 ( 8123 PWs) bands (ev): -14.9282 -14.9282 -14.9279 -14.9279 -14.9279 -14.9279 -14.9279 -14.9279 -10.2478 -10.2478 -10.2478 -10.2478 -10.2477 -10.2477 -10.2475 -10.2475 -8.4213 -8.4213 -8.4210 -8.4210 -8.4209 -8.4209 -8.4209 -8.4209 -3.8181 -3.8181 -3.8146 -3.8146 -3.8144 -3.8144 -3.8141 -3.8141 -3.1422 -3.1422 -3.1419 -3.1419 -3.1416 -3.1416 -3.1380 -3.1380 3.5562 3.5562 3.5582 3.5582 3.5592 3.5592 3.5596 3.5596 k = 0.5000 0.5000 0.5000 ( 8144 PWs) bands (ev): -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2477 -10.2477 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -3.8185 -3.8185 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1376 -3.1376 3.5567 3.5567 3.5583 3.5583 3.5583 3.5583 3.5583 3.5583 k = 0.5000 0.5000 0.5000 ( 8144 PWs) bands (ev): -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2477 -10.2477 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -3.8185 -3.8185 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1376 -3.1376 3.5567 3.5567 3.5583 3.5583 3.5583 3.5583 3.5583 3.5583 k = 0.4865 0.5000 0.4865 ( 8126 PWs) bands (ev): -14.9281 -14.9281 -14.9281 -14.9281 -14.9279 -14.9279 -14.9279 -14.9279 -10.2478 -10.2478 -10.2478 -10.2478 -10.2476 -10.2476 -10.2476 -10.2476 -8.4212 -8.4212 -8.4211 -8.4211 -8.4209 -8.4209 -8.4209 -8.4209 -3.8181 -3.8181 -3.8146 -3.8146 -3.8144 -3.8144 -3.8142 -3.8142 -3.1421 -3.1421 -3.1419 -3.1419 -3.1416 -3.1416 -3.1380 -3.1380 3.5567 3.5567 3.5578 3.5578 3.5591 3.5591 3.5596 3.5596 k = 0.4730 0.5000 0.4730 ( 8106 PWs) bands (ev): -14.9285 -14.9285 -14.9285 -14.9285 -14.9276 -14.9276 -14.9276 -14.9276 -10.2479 -10.2479 -10.2479 -10.2479 -10.2472 -10.2472 -10.2471 -10.2471 -8.4217 -8.4217 -8.4217 -8.4217 -8.4206 -8.4206 -8.4206 -8.4206 -3.8171 -3.8171 -3.8140 -3.8140 -3.8130 -3.8130 -3.8123 -3.8123 -3.1442 -3.1442 -3.1434 -3.1434 -3.1422 -3.1422 -3.1390 -3.1390 3.5553 3.5553 3.5561 3.5561 3.5629 3.5629 3.5636 3.5636 k = 0.4595 0.5000 0.4595 ( 8098 PWs) bands (ev): -14.9291 -14.9291 -14.9291 -14.9291 -14.9270 -14.9270 -14.9270 -14.9270 -10.2481 -10.2481 -10.2480 -10.2480 -10.2464 -10.2464 -10.2464 -10.2464 -8.4227 -8.4227 -8.4227 -8.4227 -8.4202 -8.4202 -8.4202 -8.4202 -3.8157 -3.8157 -3.8131 -3.8131 -3.8104 -3.8104 -3.8093 -3.8093 -3.1476 -3.1476 -3.1464 -3.1464 -3.1430 -3.1430 -3.1404 -3.1404 3.5526 3.5526 3.5534 3.5534 3.5693 3.5693 3.5701 3.5701 k = 0.4459 0.5000 0.4459 ( 8096 PWs) bands (ev): -14.9300 -14.9300 -14.9300 -14.9300 -14.9263 -14.9263 -14.9263 -14.9263 -10.2483 -10.2483 -10.2483 -10.2483 -10.2454 -10.2454 -10.2454 -10.2454 -8.4240 -8.4240 -8.4240 -8.4240 -8.4197 -8.4197 -8.4196 -8.4196 -3.8142 -3.8142 -3.8118 -3.8118 -3.8065 -3.8065 -3.8051 -3.8051 -3.1524 -3.1524 -3.1509 -3.1509 -3.1443 -3.1443 -3.1419 -3.1419 3.5488 3.5488 3.5496 3.5496 3.5783 3.5783 3.5791 3.5791 k = 0.4324 0.5000 0.4324 ( 8106 PWs) bands (ev): -14.9311 -14.9311 -14.9311 -14.9311 -14.9253 -14.9253 -14.9253 -14.9253 -10.2487 -10.2487 -10.2486 -10.2486 -10.2441 -10.2441 -10.2441 -10.2441 -8.4257 -8.4257 -8.4257 -8.4257 -8.4189 -8.4189 -8.4189 -8.4189 -3.8124 -3.8124 -3.8102 -3.8102 -3.8013 -3.8013 -3.7997 -3.7997 -3.1584 -3.1584 -3.1568 -3.1568 -3.1459 -3.1459 -3.1436 -3.1436 3.5439 3.5439 3.5447 3.5447 3.5898 3.5898 3.5906 3.5906 k = 0.4189 0.5000 0.4189 ( 8094 PWs) bands (ev): -14.9324 -14.9324 -14.9324 -14.9324 -14.9241 -14.9241 -14.9241 -14.9241 -10.2491 -10.2491 -10.2491 -10.2491 -10.2426 -10.2426 -10.2425 -10.2425 -8.4277 -8.4277 -8.4276 -8.4276 -8.4180 -8.4180 -8.4180 -8.4180 -3.8103 -3.8103 -3.8082 -3.8082 -3.7949 -3.7949 -3.7932 -3.7932 -3.1657 -3.1657 -3.1640 -3.1640 -3.1478 -3.1478 -3.1456 -3.1456 3.5379 3.5379 3.5387 3.5387 3.6035 3.6035 3.6043 3.6043 k = 0.4054 0.5000 0.4054 ( 8086 PWs) bands (ev): -14.9339 -14.9339 -14.9339 -14.9339 -14.9228 -14.9228 -14.9228 -14.9228 -10.2496 -10.2496 -10.2495 -10.2495 -10.2408 -10.2408 -10.2407 -10.2407 -8.4300 -8.4300 -8.4300 -8.4300 -8.4170 -8.4170 -8.4170 -8.4170 -3.8079 -3.8079 -3.8058 -3.8058 -3.7874 -3.7874 -3.7857 -3.7857 -3.1742 -3.1742 -3.1724 -3.1724 -3.1501 -3.1501 -3.1479 -3.1479 3.5308 3.5308 3.5316 3.5316 3.6193 3.6193 3.6202 3.6202 k = 0.3919 0.5000 0.3919 ( 8070 PWs) bands (ev): -14.9357 -14.9357 -14.9357 -14.9357 -14.9212 -14.9212 -14.9212 -14.9212 -10.2501 -10.2501 -10.2501 -10.2501 -10.2387 -10.2387 -10.2387 -10.2387 -8.4326 -8.4326 -8.4325 -8.4325 -8.4158 -8.4158 -8.4158 -8.4158 -3.8052 -3.8052 -3.8031 -3.8031 -3.7788 -3.7788 -3.7771 -3.7771 -3.1837 -3.1837 -3.1819 -3.1819 -3.1527 -3.1527 -3.1506 -3.1506 3.5226 3.5226 3.5234 3.5234 3.6371 3.6371 3.6380 3.6380 k = 0.3784 0.5000 0.3784 ( 8080 PWs) bands (ev): -14.9376 -14.9376 -14.9376 -14.9376 -14.9195 -14.9195 -14.9195 -14.9195 -10.2508 -10.2508 -10.2508 -10.2508 -10.2365 -10.2365 -10.2365 -10.2365 -8.4354 -8.4354 -8.4354 -8.4354 -8.4144 -8.4144 -8.4144 -8.4144 -3.8021 -3.8021 -3.8001 -3.8001 -3.7693 -3.7693 -3.7676 -3.7676 -3.1942 -3.1942 -3.1924 -3.1924 -3.1556 -3.1556 -3.1535 -3.1535 3.5133 3.5133 3.5141 3.5141 3.6566 3.6566 3.6575 3.6575 k = 0.3649 0.5000 0.3649 ( 8086 PWs) bands (ev): -14.9397 -14.9397 -14.9397 -14.9397 -14.9176 -14.9176 -14.9176 -14.9176 -10.2515 -10.2515 -10.2515 -10.2515 -10.2341 -10.2341 -10.2340 -10.2340 -8.4385 -8.4385 -8.4385 -8.4385 -8.4129 -8.4129 -8.4129 -8.4129 -3.7988 -3.7988 -3.7968 -3.7968 -3.7589 -3.7589 -3.7571 -3.7571 -3.2057 -3.2057 -3.2039 -3.2039 -3.1589 -3.1589 -3.1568 -3.1568 3.5030 3.5030 3.5038 3.5038 3.6775 3.6775 3.6784 3.6784 k = 0.3514 0.5000 0.3514 ( 8086 PWs) bands (ev): -14.9420 -14.9420 -14.9420 -14.9420 -14.9156 -14.9156 -14.9156 -14.9156 -10.2523 -10.2523 -10.2523 -10.2523 -10.2315 -10.2315 -10.2315 -10.2315 -8.4418 -8.4418 -8.4418 -8.4418 -8.4113 -8.4113 -8.4112 -8.4112 -3.7951 -3.7951 -3.7931 -3.7931 -3.7477 -3.7477 -3.7459 -3.7459 -3.2180 -3.2180 -3.2162 -3.2162 -3.1624 -3.1624 -3.1603 -3.1603 3.4915 3.4915 3.4923 3.4923 3.6996 3.6996 3.7005 3.7005 k = 0.3378 0.5000 0.3378 ( 8086 PWs) bands (ev): -14.9444 -14.9444 -14.9444 -14.9444 -14.9135 -14.9135 -14.9135 -14.9135 -10.2532 -10.2532 -10.2531 -10.2531 -10.2288 -10.2288 -10.2287 -10.2287 -8.4453 -8.4453 -8.4453 -8.4453 -8.4095 -8.4095 -8.4095 -8.4095 -3.7912 -3.7912 -3.7892 -3.7892 -3.7358 -3.7358 -3.7340 -3.7340 -3.2309 -3.2309 -3.2292 -3.2292 -3.1663 -3.1663 -3.1641 -3.1641 3.4790 3.4790 3.4798 3.4798 3.7223 3.7223 3.7233 3.7233 k = 0.3243 0.5000 0.3243 ( 8082 PWs) bands (ev): -14.9469 -14.9469 -14.9469 -14.9469 -14.9112 -14.9112 -14.9112 -14.9112 -10.2541 -10.2541 -10.2541 -10.2541 -10.2260 -10.2260 -10.2259 -10.2259 -8.4489 -8.4489 -8.4489 -8.4489 -8.4076 -8.4076 -8.4076 -8.4076 -3.7869 -3.7869 -3.7849 -3.7849 -3.7232 -3.7232 -3.7214 -3.7214 -3.2445 -3.2445 -3.2428 -3.2428 -3.1704 -3.1704 -3.1683 -3.1683 3.4654 3.4654 3.4662 3.4662 3.7452 3.7452 3.7463 3.7463 k = 0.3108 0.5000 0.3108 ( 8078 PWs) bands (ev): -14.9496 -14.9496 -14.9496 -14.9496 -14.9088 -14.9088 -14.9088 -14.9088 -10.2551 -10.2551 -10.2551 -10.2551 -10.2230 -10.2230 -10.2230 -10.2230 -8.4526 -8.4526 -8.4526 -8.4526 -8.4056 -8.4056 -8.4055 -8.4055 -3.7824 -3.7824 -3.7804 -3.7804 -3.7101 -3.7101 -3.7083 -3.7083 -3.2585 -3.2585 -3.2568 -3.2568 -3.1749 -3.1749 -3.1726 -3.1726 3.4507 3.4507 3.4515 3.4515 3.7673 3.7673 3.7683 3.7683 k = 0.2973 0.5000 0.2973 ( 8072 PWs) bands (ev): -14.9523 -14.9523 -14.9523 -14.9523 -14.9063 -14.9063 -14.9063 -14.9063 -10.2562 -10.2562 -10.2562 -10.2562 -10.2200 -10.2200 -10.2200 -10.2200 -8.4564 -8.4564 -8.4564 -8.4564 -8.4034 -8.4034 -8.4034 -8.4034 -3.7777 -3.7777 -3.7756 -3.7756 -3.6965 -3.6965 -3.6948 -3.6948 -3.2729 -3.2729 -3.2712 -3.2712 -3.1795 -3.1795 -3.1773 -3.1773 3.4351 3.4351 3.4359 3.4359 3.7858 3.7858 3.7867 3.7867 k = 0.2838 0.5000 0.2838 ( 8088 PWs) bands (ev): -14.9551 -14.9551 -14.9551 -14.9551 -14.9038 -14.9038 -14.9038 -14.9038 -10.2574 -10.2574 -10.2573 -10.2573 -10.2170 -10.2170 -10.2169 -10.2169 -8.4602 -8.4602 -8.4602 -8.4602 -8.4012 -8.4012 -8.4012 -8.4012 -3.7727 -3.7727 -3.7706 -3.7706 -3.6827 -3.6827 -3.6810 -3.6810 -3.2874 -3.2874 -3.2858 -3.2858 -3.1844 -3.1844 -3.1822 -3.1822 3.4186 3.4186 3.4194 3.4194 3.7909 3.7909 3.7910 3.7910 k = 0.2703 0.5000 0.2703 ( 8076 PWs) bands (ev): -14.9579 -14.9579 -14.9579 -14.9579 -14.9012 -14.9012 -14.9012 -14.9012 -10.2585 -10.2585 -10.2585 -10.2585 -10.2139 -10.2139 -10.2139 -10.2139 -8.4640 -8.4640 -8.4640 -8.4640 -8.3989 -8.3989 -8.3989 -8.3989 -3.7674 -3.7674 -3.7653 -3.7653 -3.6688 -3.6688 -3.6671 -3.6671 -3.3019 -3.3019 -3.3004 -3.3004 -3.1896 -3.1896 -3.1873 -3.1873 3.4012 3.4012 3.4020 3.4020 3.7767 3.7767 3.7775 3.7775 k = 0.2568 0.5000 0.2568 ( 8064 PWs) bands (ev): -14.9608 -14.9608 -14.9608 -14.9608 -14.8986 -14.8986 -14.8986 -14.8986 -10.2598 -10.2598 -10.2597 -10.2597 -10.2108 -10.2108 -10.2108 -10.2108 -8.4678 -8.4678 -8.4678 -8.4678 -8.3965 -8.3965 -8.3965 -8.3965 -3.7620 -3.7620 -3.7599 -3.7599 -3.6548 -3.6548 -3.6532 -3.6532 -3.3163 -3.3163 -3.3148 -3.3148 -3.1950 -3.1950 -3.1926 -3.1926 3.3832 3.3832 3.3839 3.3839 3.7574 3.7574 3.7583 3.7583 k = 0.2432 0.5000 0.2432 ( 8064 PWs) bands (ev): -14.9637 -14.9637 -14.9637 -14.9637 -14.8960 -14.8960 -14.8960 -14.8960 -10.2610 -10.2610 -10.2610 -10.2610 -10.2078 -10.2078 -10.2078 -10.2078 -8.4716 -8.4716 -8.4716 -8.4716 -8.3940 -8.3940 -8.3940 -8.3940 -3.7564 -3.7564 -3.7542 -3.7542 -3.6410 -3.6410 -3.6395 -3.6395 -3.3303 -3.3303 -3.3290 -3.3290 -3.2006 -3.2006 -3.1981 -3.1981 3.3645 3.3645 3.3652 3.3652 3.7373 3.7373 3.7383 3.7383 k = 0.2297 0.5000 0.2297 ( 8068 PWs) bands (ev): -14.9665 -14.9665 -14.9665 -14.9665 -14.8933 -14.8933 -14.8933 -14.8933 -10.2623 -10.2623 -10.2623 -10.2623 -10.2048 -10.2048 -10.2048 -10.2048 -8.4753 -8.4753 -8.4752 -8.4752 -8.3916 -8.3916 -8.3916 -8.3916 -3.7506 -3.7506 -3.7484 -3.7484 -3.6276 -3.6276 -3.6263 -3.6263 -3.3437 -3.3437 -3.3426 -3.3426 -3.2063 -3.2063 -3.2039 -3.2039 3.3454 3.3454 3.3461 3.3461 3.7176 3.7176 3.7185 3.7185 k = 0.2162 0.5000 0.2162 ( 8064 PWs) bands (ev): -14.9693 -14.9693 -14.9693 -14.9693 -14.8907 -14.8907 -14.8907 -14.8907 -10.2637 -10.2637 -10.2636 -10.2636 -10.2019 -10.2019 -10.2019 -10.2019 -8.4788 -8.4788 -8.4788 -8.4788 -8.3891 -8.3891 -8.3891 -8.3891 -3.7446 -3.7446 -3.7424 -3.7424 -3.6149 -3.6149 -3.6137 -3.6137 -3.3563 -3.3563 -3.3554 -3.3554 -3.2123 -3.2123 -3.2098 -3.2098 3.3261 3.3261 3.3268 3.3268 3.6983 3.6983 3.6993 3.6993 k = 0.2027 0.5000 0.2027 ( 8078 PWs) bands (ev): -14.9721 -14.9721 -14.9721 -14.9721 -14.8882 -14.8882 -14.8882 -14.8882 -10.2650 -10.2650 -10.2650 -10.2650 -10.1991 -10.1991 -10.1991 -10.1991 -8.4823 -8.4823 -8.4823 -8.4823 -8.3866 -8.3866 -8.3866 -8.3866 -3.7385 -3.7385 -3.7362 -3.7362 -3.6031 -3.6031 -3.6021 -3.6021 -3.3678 -3.3678 -3.3671 -3.3671 -3.2184 -3.2184 -3.2159 -3.2159 3.3068 3.3068 3.3074 3.3074 3.6798 3.6798 3.6806 3.6806 k = 0.1892 0.5000 0.1892 ( 8084 PWs) bands (ev): -14.9748 -14.9748 -14.9748 -14.9748 -14.8857 -14.8857 -14.8857 -14.8857 -10.2664 -10.2664 -10.2663 -10.2663 -10.1964 -10.1964 -10.1964 -10.1964 -8.4856 -8.4856 -8.4856 -8.4856 -8.3841 -8.3841 -8.3841 -8.3841 -3.7323 -3.7323 -3.7300 -3.7300 -3.5926 -3.5926 -3.5919 -3.5919 -3.3777 -3.3777 -3.3773 -3.3773 -3.2247 -3.2247 -3.2221 -3.2221 3.2876 3.2876 3.2881 3.2881 3.6618 3.6618 3.6627 3.6627 k = 0.1757 0.5000 0.1757 ( 8076 PWs) bands (ev): -14.9774 -14.9774 -14.9774 -14.9774 -14.8832 -14.8832 -14.8832 -14.8832 -10.2677 -10.2677 -10.2677 -10.2677 -10.1938 -10.1938 -10.1938 -10.1938 -8.4888 -8.4888 -8.4887 -8.4887 -8.3816 -8.3816 -8.3816 -8.3816 -3.7259 -3.7259 -3.7236 -3.7236 -3.5838 -3.5838 -3.5835 -3.5835 -3.3858 -3.3858 -3.3858 -3.3858 -3.2312 -3.2312 -3.2285 -3.2285 3.2687 3.2687 3.2692 3.2692 3.6446 3.6446 3.6454 3.6454 k = 0.1622 0.5000 0.1622 ( 8092 PWs) bands (ev): -14.9799 -14.9799 -14.9799 -14.9799 -14.8809 -14.8809 -14.8809 -14.8809 -10.2690 -10.2690 -10.2690 -10.2690 -10.1914 -10.1914 -10.1913 -10.1913 -8.4917 -8.4917 -8.4917 -8.4917 -8.3793 -8.3793 -8.3793 -8.3793 -3.7195 -3.7195 -3.7171 -3.7171 -3.5772 -3.5772 -3.5770 -3.5770 -3.3920 -3.3920 -3.3916 -3.3916 -3.2378 -3.2378 -3.2350 -3.2350 3.2504 3.2504 3.2509 3.2509 3.6281 3.6281 3.6289 3.6289 k = 0.1486 0.5000 0.1486 ( 8076 PWs) bands (ev): -14.9822 -14.9822 -14.9822 -14.9822 -14.8787 -14.8787 -14.8787 -14.8787 -10.2703 -10.2703 -10.2702 -10.2702 -10.1890 -10.1890 -10.1890 -10.1890 -8.4945 -8.4945 -8.4945 -8.4945 -8.3770 -8.3770 -8.3770 -8.3770 -3.7130 -3.7130 -3.7106 -3.7106 -3.5733 -3.5733 -3.5727 -3.5727 -3.3958 -3.3958 -3.3948 -3.3948 -3.2445 -3.2445 -3.2417 -3.2417 3.2328 3.2328 3.2333 3.2333 3.6124 3.6124 3.6131 3.6131 k = 0.1351 0.5000 0.1351 ( 8080 PWs) bands (ev): -14.9844 -14.9844 -14.9844 -14.9844 -14.8766 -14.8766 -14.8766 -14.8766 -10.2715 -10.2715 -10.2714 -10.2714 -10.1869 -10.1869 -10.1869 -10.1869 -8.4971 -8.4971 -8.4971 -8.4971 -8.3748 -8.3748 -8.3748 -8.3748 -3.7064 -3.7064 -3.7039 -3.7039 -3.5720 -3.5720 -3.5709 -3.5709 -3.3968 -3.3968 -3.3953 -3.3953 -3.2514 -3.2514 -3.2485 -3.2485 3.2162 3.2162 3.2166 3.2166 3.5974 3.5974 3.5980 3.5980 k = 0.1216 0.5000 0.1216 ( 8072 PWs) bands (ev): -14.9864 -14.9864 -14.9864 -14.9864 -14.8747 -14.8747 -14.8747 -14.8747 -10.2726 -10.2726 -10.2726 -10.2726 -10.1849 -10.1849 -10.1849 -10.1849 -8.4994 -8.4994 -8.4994 -8.4994 -8.3727 -8.3727 -8.3727 -8.3727 -3.6997 -3.6997 -3.6972 -3.6972 -3.5731 -3.5731 -3.5716 -3.5716 -3.3953 -3.3953 -3.3933 -3.3933 -3.2584 -3.2584 -3.2554 -3.2554 3.2007 3.2007 3.2010 3.2010 3.5833 3.5833 3.5838 3.5838 k = 0.1081 0.5000 0.1081 ( 8084 PWs) bands (ev): -14.9883 -14.9883 -14.9883 -14.9883 -14.8729 -14.8729 -14.8729 -14.8729 -10.2737 -10.2737 -10.2737 -10.2737 -10.1831 -10.1831 -10.1831 -10.1831 -8.5015 -8.5015 -8.5015 -8.5015 -8.3708 -8.3708 -8.3708 -8.3708 -3.6930 -3.6930 -3.6905 -3.6905 -3.5763 -3.5763 -3.5744 -3.5744 -3.3915 -3.3915 -3.3892 -3.3892 -3.2655 -3.2655 -3.2625 -3.2625 3.1863 3.1863 3.1867 3.1867 3.5701 3.5701 3.5706 3.5706 k = 0.0946 0.5000 0.0946 ( 8074 PWs) bands (ev): -14.9899 -14.9899 -14.9899 -14.9899 -14.8713 -14.8713 -14.8713 -14.8713 -10.2746 -10.2746 -10.2746 -10.2746 -10.1815 -10.1815 -10.1815 -10.1815 -8.5034 -8.5034 -8.5034 -8.5034 -8.3691 -8.3691 -8.3691 -8.3691 -3.6863 -3.6863 -3.6837 -3.6837 -3.5811 -3.5811 -3.5789 -3.5789 -3.3860 -3.3860 -3.3833 -3.3833 -3.2728 -3.2728 -3.2697 -3.2697 3.1734 3.1734 3.1737 3.1737 3.5580 3.5580 3.5585 3.5585 k = 0.0811 0.5000 0.0811 ( 8066 PWs) bands (ev): -14.9914 -14.9914 -14.9914 -14.9914 -14.8699 -14.8699 -14.8699 -14.8699 -10.2755 -10.2755 -10.2755 -10.2755 -10.1801 -10.1801 -10.1801 -10.1801 -8.5051 -8.5051 -8.5051 -8.5051 -8.3676 -8.3676 -8.3675 -8.3675 -3.6795 -3.6795 -3.6769 -3.6769 -3.5870 -3.5870 -3.5847 -3.5847 -3.3791 -3.3791 -3.3763 -3.3763 -3.2802 -3.2802 -3.2771 -3.2771 3.1619 3.1619 3.1622 3.1622 3.5471 3.5471 3.5475 3.5475 k = 0.0676 0.5000 0.0676 ( 8066 PWs) bands (ev): -14.9927 -14.9927 -14.9927 -14.9927 -14.8687 -14.8687 -14.8687 -14.8687 -10.2763 -10.2763 -10.2762 -10.2762 -10.1789 -10.1789 -10.1789 -10.1789 -8.5065 -8.5065 -8.5065 -8.5065 -8.3662 -8.3662 -8.3662 -8.3662 -3.6727 -3.6727 -3.6700 -3.6700 -3.5937 -3.5937 -3.5912 -3.5912 -3.3714 -3.3714 -3.3684 -3.3684 -3.2878 -3.2878 -3.2846 -3.2846 3.1521 3.1521 3.1523 3.1523 3.5376 3.5376 3.5380 3.5380 k = 0.0541 0.5000 0.0541 ( 8058 PWs) bands (ev): -14.9937 -14.9937 -14.9937 -14.9937 -14.8677 -14.8677 -14.8677 -14.8677 -10.2769 -10.2769 -10.2769 -10.2769 -10.1779 -10.1779 -10.1779 -10.1779 -8.5076 -8.5076 -8.5076 -8.5076 -8.3651 -8.3651 -8.3651 -8.3651 -3.6658 -3.6658 -3.6633 -3.6633 -3.6007 -3.6007 -3.5981 -3.5981 -3.3632 -3.3632 -3.3600 -3.3600 -3.2955 -3.2955 -3.2923 -3.2923 3.1439 3.1439 3.1441 3.1441 3.5296 3.5296 3.5299 3.5299 k = 0.0405 0.5000 0.0405 ( 8066 PWs) bands (ev): -14.9946 -14.9946 -14.9946 -14.9946 -14.8669 -14.8669 -14.8669 -14.8669 -10.2774 -10.2774 -10.2774 -10.2774 -10.1772 -10.1772 -10.1772 -10.1772 -8.5085 -8.5085 -8.5085 -8.5085 -8.3642 -8.3642 -8.3642 -8.3642 -3.6591 -3.6591 -3.6566 -3.6566 -3.6076 -3.6076 -3.6052 -3.6052 -3.3547 -3.3547 -3.3514 -3.3514 -3.3034 -3.3034 -3.3001 -3.3001 3.1375 3.1375 3.1376 3.1376 3.5232 3.5232 3.5234 3.5234 k = 0.0270 0.5000 0.0270 ( 8056 PWs) bands (ev): -14.9951 -14.9951 -14.9951 -14.9951 -14.8663 -14.8663 -14.8663 -14.8663 -10.2777 -10.2777 -10.2777 -10.2777 -10.1766 -10.1766 -10.1766 -10.1766 -8.5091 -8.5091 -8.5091 -8.5091 -8.3636 -8.3636 -8.3636 -8.3636 -3.6527 -3.6527 -3.6505 -3.6505 -3.6142 -3.6142 -3.6119 -3.6119 -3.3461 -3.3461 -3.3428 -3.3428 -3.3114 -3.3114 -3.3081 -3.3081 3.1329 3.1329 3.1329 3.1329 3.5186 3.5186 3.5187 3.5187 k = 0.0135 0.5000 0.0135 ( 8052 PWs) bands (ev): -14.9955 -14.9955 -14.9955 -14.9955 -14.8660 -14.8660 -14.8660 -14.8660 -10.2779 -10.2779 -10.2779 -10.2779 -10.1763 -10.1763 -10.1763 -10.1763 -8.5095 -8.5095 -8.5095 -8.5095 -8.3632 -8.3632 -8.3632 -8.3632 -3.6472 -3.6472 -3.6457 -3.6457 -3.6192 -3.6192 -3.6177 -3.6177 -3.3376 -3.3376 -3.3345 -3.3345 -3.3192 -3.3192 -3.3161 -3.3161 3.1301 3.1301 3.1301 3.1301 3.5158 3.5158 3.5159 3.5159 k = 0.0000 0.5000-0.0000 ( 8008 PWs) bands (ev): -14.9956 -14.9956 -14.9956 -14.9956 -14.8658 -14.8658 -14.8658 -14.8658 -10.2780 -10.2780 -10.2780 -10.2780 -10.1762 -10.1762 -10.1762 -10.1762 -8.5096 -8.5096 -8.5096 -8.5096 -8.3630 -8.3630 -8.3630 -8.3630 -3.6442 -3.6442 -3.6442 -3.6442 -3.6208 -3.6208 -3.6208 -3.6208 -3.3306 -3.3306 -3.3306 -3.3306 -3.3230 -3.3230 -3.3230 -3.3230 3.1292 3.1292 3.1292 3.1292 3.5149 3.5149 3.5149 3.5149 k = 0.5000 0.5000-0.0000 ( 8068 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -10.2322 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -8.4364 -3.6750 -3.6750 -3.6750 -3.6750 -3.6719 -3.6719 -3.6719 -3.6719 -3.2950 -3.2950 -3.2950 -3.2950 -3.2918 -3.2918 -3.2918 -3.2918 3.6317 3.6317 3.6317 3.6317 3.6327 3.6327 3.6327 3.6327 k = 0.5000 0.5000 0.0192 ( 8068 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2323 -10.2323 -10.2323 -10.2323 -10.2322 -10.2322 -10.2322 -10.2322 -8.4363 -8.4363 -8.4363 -8.4363 -8.4363 -8.4363 -8.4363 -8.4363 -3.6759 -3.6759 -3.6755 -3.6755 -3.6726 -3.6726 -3.6726 -3.6726 -3.2942 -3.2942 -3.2942 -3.2942 -3.2913 -3.2913 -3.2909 -3.2909 3.6316 3.6316 3.6318 3.6318 3.6326 3.6326 3.6326 3.6326 k = 0.5000 0.5000 0.0385 ( 8060 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2324 -10.2324 -10.2324 -10.2324 -10.2324 -10.2324 -10.2324 -10.2324 -8.4361 -8.4361 -8.4361 -8.4361 -8.4361 -8.4361 -8.4361 -8.4361 -3.6782 -3.6782 -3.6774 -3.6774 -3.6748 -3.6748 -3.6748 -3.6748 -3.2919 -3.2919 -3.2919 -3.2919 -3.2892 -3.2892 -3.2884 -3.2884 3.6313 3.6313 3.6316 3.6316 3.6324 3.6324 3.6324 3.6324 k = 0.5000 0.5000 0.0577 ( 8068 PWs) bands (ev): -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -14.9301 -10.2327 -10.2327 -10.2327 -10.2327 -10.2327 -10.2327 -10.2327 -10.2327 -8.4359 -8.4359 -8.4359 -8.4359 -8.4358 -8.4358 -8.4358 -8.4358 -3.6819 -3.6819 -3.6807 -3.6807 -3.6783 -3.6783 -3.6783 -3.6783 -3.2882 -3.2882 -3.2882 -3.2882 -3.2858 -3.2858 -3.2846 -3.2846 3.6308 3.6308 3.6313 3.6313 3.6320 3.6320 3.6320 3.6320 k = 0.5000 0.5000 0.0769 ( 8072 PWs) bands (ev): -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -10.2331 -10.2331 -10.2331 -10.2331 -10.2331 -10.2331 -10.2331 -10.2331 -8.4355 -8.4355 -8.4355 -8.4355 -8.4355 -8.4355 -8.4355 -8.4355 -3.6867 -3.6867 -3.6852 -3.6852 -3.6830 -3.6830 -3.6830 -3.6830 -3.2832 -3.2832 -3.2832 -3.2832 -3.2810 -3.2810 -3.2795 -3.2795 3.6301 3.6301 3.6307 3.6307 3.6314 3.6314 3.6314 3.6314 k = 0.5000 0.5000 0.0962 ( 8072 PWs) bands (ev): -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -14.9300 -10.2336 -10.2336 -10.2336 -10.2336 -10.2336 -10.2336 -10.2335 -10.2335 -8.4350 -8.4350 -8.4350 -8.4350 -8.4350 -8.4350 -8.4350 -8.4350 -3.6926 -3.6926 -3.6908 -3.6908 -3.6889 -3.6889 -3.6889 -3.6889 -3.2771 -3.2771 -3.2770 -3.2770 -3.2751 -3.2751 -3.2732 -3.2732 3.6291 3.6291 3.6298 3.6298 3.6304 3.6304 3.6305 3.6305 k = 0.5000 0.5000 0.1154 ( 8072 PWs) bands (ev): -14.9299 -14.9299 -14.9299 -14.9299 -14.9299 -14.9299 -14.9299 -14.9299 -10.2342 -10.2342 -10.2342 -10.2342 -10.2342 -10.2342 -10.2341 -10.2341 -8.4344 -8.4344 -8.4344 -8.4344 -8.4344 -8.4344 -8.4344 -8.4344 -3.6994 -3.6994 -3.6973 -3.6973 -3.6956 -3.6956 -3.6956 -3.6956 -3.2699 -3.2699 -3.2699 -3.2699 -3.2682 -3.2682 -3.2661 -3.2661 3.6277 3.6277 3.6286 3.6286 3.6292 3.6292 3.6292 3.6292 k = 0.5000 0.5000 0.1346 ( 8080 PWs) bands (ev): -14.9298 -14.9298 -14.9298 -14.9298 -14.9298 -14.9298 -14.9298 -14.9298 -10.2349 -10.2349 -10.2349 -10.2349 -10.2348 -10.2348 -10.2348 -10.2348 -8.4338 -8.4338 -8.4338 -8.4338 -8.4337 -8.4337 -8.4337 -8.4337 -3.7068 -3.7068 -3.7045 -3.7045 -3.7030 -3.7030 -3.7030 -3.7030 -3.2621 -3.2621 -3.2621 -3.2621 -3.2605 -3.2605 -3.2581 -3.2581 3.6260 3.6260 3.6270 3.6270 3.6274 3.6274 3.6275 3.6275 k = 0.5000 0.5000 0.1538 ( 8096 PWs) bands (ev): -14.9297 -14.9297 -14.9297 -14.9297 -14.9297 -14.9297 -14.9297 -14.9297 -10.2356 -10.2356 -10.2356 -10.2356 -10.2356 -10.2356 -10.2355 -10.2355 -8.4331 -8.4331 -8.4330 -8.4330 -8.4330 -8.4330 -8.4330 -8.4330 -3.7148 -3.7148 -3.7123 -3.7123 -3.7110 -3.7110 -3.7110 -3.7110 -3.2536 -3.2536 -3.2536 -3.2536 -3.2523 -3.2523 -3.2496 -3.2496 3.6237 3.6237 3.6248 3.6248 3.6252 3.6252 3.6253 3.6253 k = 0.5000 0.5000 0.1731 ( 8088 PWs) bands (ev): -14.9296 -14.9296 -14.9296 -14.9296 -14.9296 -14.9296 -14.9296 -14.9296 -10.2364 -10.2364 -10.2364 -10.2364 -10.2364 -10.2364 -10.2363 -10.2363 -8.4323 -8.4323 -8.4322 -8.4322 -8.4322 -8.4322 -8.4322 -8.4322 -3.7232 -3.7232 -3.7204 -3.7204 -3.7193 -3.7193 -3.7193 -3.7193 -3.2447 -3.2447 -3.2447 -3.2447 -3.2435 -3.2435 -3.2407 -3.2407 3.6209 3.6209 3.6221 3.6221 3.6225 3.6225 3.6225 3.6225 k = 0.5000 0.5000 0.1923 ( 8088 PWs) bands (ev): -14.9295 -14.9295 -14.9295 -14.9295 -14.9295 -14.9295 -14.9295 -14.9295 -10.2373 -10.2373 -10.2373 -10.2373 -10.2372 -10.2372 -10.2372 -10.2372 -8.4314 -8.4314 -8.4314 -8.4314 -8.4314 -8.4314 -8.4314 -8.4314 -3.7317 -3.7317 -3.7288 -3.7288 -3.7279 -3.7279 -3.7279 -3.7279 -3.2355 -3.2355 -3.2355 -3.2355 -3.2346 -3.2346 -3.2316 -3.2316 3.6176 3.6176 3.6189 3.6189 3.6192 3.6192 3.6193 3.6193 k = 0.5000 0.5000 0.2115 ( 8088 PWs) bands (ev): -14.9293 -14.9293 -14.9293 -14.9293 -14.9293 -14.9293 -14.9293 -14.9293 -10.2382 -10.2382 -10.2382 -10.2382 -10.2381 -10.2381 -10.2381 -10.2381 -8.4305 -8.4305 -8.4305 -8.4305 -8.4305 -8.4305 -8.4305 -8.4305 -3.7404 -3.7404 -3.7373 -3.7373 -3.7365 -3.7365 -3.7365 -3.7365 -3.2263 -3.2263 -3.2263 -3.2263 -3.2254 -3.2254 -3.2223 -3.2223 3.6138 3.6138 3.6152 3.6152 3.6155 3.6155 3.6155 3.6155 k = 0.5000 0.5000 0.2308 ( 8072 PWs) bands (ev): -14.9292 -14.9292 -14.9292 -14.9292 -14.9292 -14.9292 -14.9292 -14.9292 -10.2391 -10.2391 -10.2391 -10.2391 -10.2391 -10.2391 -10.2390 -10.2390 -8.4296 -8.4296 -8.4296 -8.4296 -8.4296 -8.4296 -8.4296 -8.4296 -3.7489 -3.7489 -3.7458 -3.7458 -3.7451 -3.7451 -3.7451 -3.7451 -3.2171 -3.2171 -3.2171 -3.2171 -3.2164 -3.2164 -3.2131 -3.2131 3.6095 3.6095 3.6109 3.6109 3.6112 3.6112 3.6112 3.6112 k = 0.5000 0.5000 0.2500 ( 8096 PWs) bands (ev): -14.9291 -14.9291 -14.9291 -14.9291 -14.9291 -14.9291 -14.9291 -14.9291 -10.2400 -10.2400 -10.2400 -10.2400 -10.2400 -10.2400 -10.2399 -10.2399 -8.4287 -8.4287 -8.4286 -8.4286 -8.4286 -8.4286 -8.4286 -8.4286 -3.7573 -3.7573 -3.7541 -3.7541 -3.7535 -3.7535 -3.7535 -3.7535 -3.2080 -3.2080 -3.2080 -3.2080 -3.2074 -3.2074 -3.2041 -3.2041 3.6048 3.6048 3.6063 3.6063 3.6065 3.6065 3.6065 3.6065 k = 0.5000 0.5000 0.2692 ( 8068 PWs) bands (ev): -14.9289 -14.9289 -14.9289 -14.9289 -14.9289 -14.9289 -14.9289 -14.9289 -10.2409 -10.2409 -10.2409 -10.2409 -10.2409 -10.2409 -10.2408 -10.2408 -8.4277 -8.4277 -8.4277 -8.4277 -8.4277 -8.4277 -8.4277 -8.4277 -3.7655 -3.7655 -3.7621 -3.7621 -3.7616 -3.7616 -3.7616 -3.7616 -3.1992 -3.1992 -3.1992 -3.1992 -3.1987 -3.1987 -3.1953 -3.1953 3.5998 3.5998 3.6013 3.6013 3.6015 3.6015 3.6015 3.6015 k = 0.5000 0.5000 0.2885 ( 8060 PWs) bands (ev): -14.9288 -14.9288 -14.9288 -14.9288 -14.9288 -14.9288 -14.9288 -14.9288 -10.2418 -10.2418 -10.2418 -10.2418 -10.2418 -10.2418 -10.2417 -10.2417 -8.4268 -8.4268 -8.4268 -8.4268 -8.4268 -8.4268 -8.4268 -8.4268 -3.7732 -3.7732 -3.7698 -3.7698 -3.7694 -3.7694 -3.7694 -3.7694 -3.1908 -3.1908 -3.1908 -3.1908 -3.1904 -3.1904 -3.1869 -3.1869 3.5946 3.5946 3.5962 3.5962 3.5963 3.5963 3.5963 3.5963 k = 0.5000 0.5000 0.3077 ( 8064 PWs) bands (ev): -14.9287 -14.9287 -14.9287 -14.9287 -14.9287 -14.9287 -14.9287 -14.9287 -10.2427 -10.2427 -10.2427 -10.2427 -10.2427 -10.2427 -10.2426 -10.2426 -8.4259 -8.4259 -8.4259 -8.4259 -8.4259 -8.4259 -8.4259 -8.4259 -3.7806 -3.7806 -3.7771 -3.7771 -3.7768 -3.7768 -3.7768 -3.7768 -3.1828 -3.1828 -3.1828 -3.1828 -3.1825 -3.1825 -3.1789 -3.1789 3.5893 3.5893 3.5909 3.5909 3.5910 3.5910 3.5910 3.5910 k = 0.5000 0.5000 0.3269 ( 8080 PWs) bands (ev): -14.9286 -14.9286 -14.9286 -14.9286 -14.9286 -14.9286 -14.9286 -14.9286 -10.2436 -10.2436 -10.2436 -10.2436 -10.2436 -10.2436 -10.2435 -10.2435 -8.4251 -8.4251 -8.4251 -8.4251 -8.4251 -8.4251 -8.4251 -8.4251 -3.7874 -3.7874 -3.7839 -3.7839 -3.7836 -3.7836 -3.7836 -3.7836 -3.1754 -3.1754 -3.1754 -3.1754 -3.1751 -3.1751 -3.1715 -3.1715 3.5841 3.5841 3.5857 3.5857 3.5858 3.5858 3.5858 3.5858 k = 0.5000 0.5000 0.3462 ( 8080 PWs) bands (ev): -14.9285 -14.9285 -14.9285 -14.9285 -14.9285 -14.9285 -14.9284 -14.9284 -10.2444 -10.2444 -10.2444 -10.2444 -10.2444 -10.2444 -10.2443 -10.2443 -8.4243 -8.4243 -8.4243 -8.4243 -8.4243 -8.4243 -8.4243 -8.4243 -3.7937 -3.7937 -3.7901 -3.7901 -3.7899 -3.7899 -3.7899 -3.7899 -3.1686 -3.1686 -3.1686 -3.1686 -3.1684 -3.1684 -3.1647 -3.1647 3.5791 3.5791 3.5807 3.5807 3.5807 3.5807 3.5807 3.5807 k = 0.5000 0.5000 0.3654 ( 8072 PWs) bands (ev): -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -10.2451 -10.2451 -10.2451 -10.2451 -10.2451 -10.2451 -10.2450 -10.2450 -8.4236 -8.4236 -8.4235 -8.4235 -8.4235 -8.4235 -8.4235 -8.4235 -3.7993 -3.7993 -3.7957 -3.7957 -3.7956 -3.7956 -3.7956 -3.7956 -3.1624 -3.1624 -3.1624 -3.1624 -3.1623 -3.1623 -3.1585 -3.1585 3.5743 3.5743 3.5759 3.5759 3.5760 3.5760 3.5760 3.5760 k = 0.5000 0.5000 0.3846 ( 8080 PWs) bands (ev): -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -14.9283 -10.2458 -10.2458 -10.2458 -10.2458 -10.2458 -10.2458 -10.2457 -10.2457 -8.4229 -8.4229 -8.4229 -8.4229 -8.4229 -8.4229 -8.4229 -8.4229 -3.8043 -3.8043 -3.8006 -3.8006 -3.8005 -3.8005 -3.8005 -3.8005 -3.1570 -3.1570 -3.1570 -3.1570 -3.1569 -3.1569 -3.1531 -3.1531 3.5700 3.5700 3.5715 3.5715 3.5716 3.5716 3.5716 3.5716 k = 0.5000 0.5000 0.4038 ( 8108 PWs) bands (ev): -14.9282 -14.9282 -14.9282 -14.9282 -14.9282 -14.9282 -14.9282 -14.9282 -10.2464 -10.2464 -10.2464 -10.2464 -10.2464 -10.2464 -10.2463 -10.2463 -8.4224 -8.4224 -8.4223 -8.4223 -8.4223 -8.4223 -8.4223 -8.4223 -3.8086 -3.8086 -3.8049 -3.8049 -3.8048 -3.8048 -3.8048 -3.8048 -3.1523 -3.1523 -3.1523 -3.1523 -3.1522 -3.1522 -3.1484 -3.1484 3.5661 3.5661 3.5677 3.5677 3.5677 3.5677 3.5677 3.5677 k = 0.5000 0.5000 0.4231 ( 8108 PWs) bands (ev): -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -10.2469 -10.2469 -10.2469 -10.2469 -10.2469 -10.2469 -10.2468 -10.2468 -8.4219 -8.4219 -8.4218 -8.4218 -8.4218 -8.4218 -8.4218 -8.4218 -3.8121 -3.8121 -3.8084 -3.8084 -3.8084 -3.8084 -3.8084 -3.8084 -3.1484 -3.1484 -3.1484 -3.1484 -3.1484 -3.1484 -3.1445 -3.1445 3.5628 3.5628 3.5644 3.5644 3.5644 3.5644 3.5644 3.5644 k = 0.5000 0.5000 0.4423 ( 8100 PWs) bands (ev): -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -14.9281 -10.2473 -10.2473 -10.2473 -10.2473 -10.2473 -10.2473 -10.2471 -10.2471 -8.4215 -8.4215 -8.4214 -8.4214 -8.4214 -8.4214 -8.4214 -8.4214 -3.8149 -3.8149 -3.8112 -3.8112 -3.8111 -3.8111 -3.8111 -3.8111 -3.1454 -3.1454 -3.1454 -3.1454 -3.1454 -3.1454 -3.1415 -3.1415 3.5602 3.5602 3.5618 3.5618 3.5618 3.5618 3.5618 3.5618 k = 0.5000 0.5000 0.4615 ( 8100 PWs) bands (ev): -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -10.2475 -10.2475 -10.2475 -10.2475 -10.2475 -10.2475 -10.2474 -10.2474 -8.4212 -8.4212 -8.4212 -8.4212 -8.4212 -8.4212 -8.4212 -8.4212 -3.8169 -3.8169 -3.8132 -3.8132 -3.8132 -3.8132 -3.8132 -3.8132 -3.1432 -3.1432 -3.1432 -3.1432 -3.1432 -3.1432 -3.1393 -3.1393 3.5583 3.5583 3.5599 3.5599 3.5599 3.5599 3.5599 3.5599 k = 0.5000 0.5000 0.4808 ( 8128 PWs) bands (ev): -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -10.2477 -10.2477 -10.2477 -10.2477 -10.2477 -10.2477 -10.2476 -10.2476 -8.4211 -8.4211 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -3.8181 -3.8181 -3.8144 -3.8144 -3.8144 -3.8144 -3.8144 -3.8144 -3.1419 -3.1419 -3.1419 -3.1419 -3.1419 -3.1419 -3.1380 -3.1380 3.5571 3.5571 3.5587 3.5587 3.5587 3.5587 3.5587 3.5587 k = 0.5000 0.5000 0.5000 ( 8144 PWs) bands (ev): -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -14.9280 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2478 -10.2477 -10.2477 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -8.4210 -3.8185 -3.8185 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.8148 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1414 -3.1376 -3.1376 3.5567 3.5567 3.5583 3.5583 3.5583 3.5583 3.5583 3.5583 Writing output data file HC.save init_run : 0.21s CPU 0.33s WALL ( 1 calls) electrons : 156.04s CPU 158.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 156.04s CPU 158.11s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 203 calls) cegterg : 142.72s CPU 144.30s WALL ( 420 calls) Called by sum_band: Called by *egterg: h_psi : 77.14s CPU 78.77s WALL ( 6863 calls) s_psi : 3.57s CPU 3.55s WALL ( 6863 calls) g_psi : 0.14s CPU 0.15s WALL ( 6240 calls) cdiaghg : 60.25s CPU 60.15s WALL ( 6443 calls) cegterg:over : 5.19s CPU 5.25s WALL ( 6240 calls) cegterg:upda : 3.40s CPU 3.65s WALL ( 6240 calls) cegterg:last : 1.96s CPU 1.96s WALL ( 826 calls) cdiaghg:chol : 2.41s CPU 2.37s WALL ( 6443 calls) cdiaghg:inve : 0.98s CPU 0.94s WALL ( 6443 calls) cdiaghg:para : 3.18s CPU 3.26s WALL ( 12886 calls) Called by h_psi: h_psi:vloc : 70.98s CPU 72.53s WALL ( 6863 calls) h_psi:vnl : 6.01s CPU 6.09s WALL ( 6863 calls) add_vuspsi : 2.25s CPU 2.24s WALL ( 6863 calls) General routines calbec : 3.75s CPU 3.83s WALL ( 6863 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 68.36s CPU 69.80s WALL ( 523268 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.12s WALL ( 406 calls) Parallel routines fft_scatter : 44.44s CPU 45.14s WALL ( 523291 calls) PWSCF : 2m55.57s CPU 3m 7.97s WALL This run was terminated on: 6:15: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=