Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 18 6 542 369 64 Max 25 19 7 547 383 68 Sum 877 681 221 19597 13613 2373 bravais-lattice index = 14 lattice parameter (alat) = 7.5727 a.u. unit-cell volume = 434.2622 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.572699 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 19597 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 13613 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 106, 18) NL pseudopotentials 0.03 Mb ( 53, 35) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 106, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.8 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.2 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.4 secs Computing kpt #: 12 total cpu time spent up to now is 2.5 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 secs Computing kpt #: 15 total cpu time spent up to now is 2.7 secs Computing kpt #: 16 total cpu time spent up to now is 2.8 secs Computing kpt #: 17 total cpu time spent up to now is 2.8 secs Computing kpt #: 18 total cpu time spent up to now is 2.9 secs Computing kpt #: 19 total cpu time spent up to now is 3.0 secs Computing kpt #: 20 total cpu time spent up to now is 3.1 secs Computing kpt #: 21 total cpu time spent up to now is 3.1 secs Computing kpt #: 22 total cpu time spent up to now is 3.2 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.6 secs Computing kpt #: 26 total cpu time spent up to now is 3.6 secs Computing kpt #: 27 total cpu time spent up to now is 3.7 secs Computing kpt #: 28 total cpu time spent up to now is 3.8 secs Computing kpt #: 29 total cpu time spent up to now is 3.9 secs Computing kpt #: 30 total cpu time spent up to now is 4.0 secs Computing kpt #: 31 total cpu time spent up to now is 4.0 secs Computing kpt #: 32 total cpu time spent up to now is 4.1 secs Computing kpt #: 33 total cpu time spent up to now is 4.2 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.3 secs Computing kpt #: 36 total cpu time spent up to now is 4.4 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.7 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.8 secs Computing kpt #: 42 total cpu time spent up to now is 4.9 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.1 secs Computing kpt #: 46 total cpu time spent up to now is 5.2 secs Computing kpt #: 47 total cpu time spent up to now is 5.3 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.5 secs Computing kpt #: 50 total cpu time spent up to now is 5.5 secs Computing kpt #: 51 total cpu time spent up to now is 5.6 secs Computing kpt #: 52 total cpu time spent up to now is 5.7 secs Computing kpt #: 53 total cpu time spent up to now is 5.8 secs Computing kpt #: 54 total cpu time spent up to now is 5.8 secs Computing kpt #: 55 total cpu time spent up to now is 5.9 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.1 secs Computing kpt #: 58 total cpu time spent up to now is 6.2 secs Computing kpt #: 59 total cpu time spent up to now is 6.2 secs Computing kpt #: 60 total cpu time spent up to now is 6.3 secs Computing kpt #: 61 total cpu time spent up to now is 6.4 secs Computing kpt #: 62 total cpu time spent up to now is 6.5 secs Computing kpt #: 63 total cpu time spent up to now is 6.6 secs Computing kpt #: 64 total cpu time spent up to now is 6.7 secs Computing kpt #: 65 total cpu time spent up to now is 6.7 secs Computing kpt #: 66 total cpu time spent up to now is 6.8 secs Computing kpt #: 67 total cpu time spent up to now is 6.9 secs Computing kpt #: 68 total cpu time spent up to now is 7.0 secs Computing kpt #: 69 total cpu time spent up to now is 7.1 secs Computing kpt #: 70 total cpu time spent up to now is 7.2 secs Computing kpt #: 71 total cpu time spent up to now is 7.4 secs Computing kpt #: 72 total cpu time spent up to now is 7.5 secs Computing kpt #: 73 total cpu time spent up to now is 7.6 secs Computing kpt #: 74 total cpu time spent up to now is 7.7 secs Computing kpt #: 75 total cpu time spent up to now is 7.8 secs Computing kpt #: 76 total cpu time spent up to now is 8.0 secs Computing kpt #: 77 total cpu time spent up to now is 8.1 secs Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.3 secs Computing kpt #: 80 total cpu time spent up to now is 8.4 secs Computing kpt #: 81 total cpu time spent up to now is 8.5 secs Computing kpt #: 82 total cpu time spent up to now is 8.7 secs Computing kpt #: 83 total cpu time spent up to now is 8.8 secs Computing kpt #: 84 total cpu time spent up to now is 8.9 secs Computing kpt #: 85 total cpu time spent up to now is 9.0 secs Computing kpt #: 86 total cpu time spent up to now is 9.1 secs Computing kpt #: 87 total cpu time spent up to now is 9.3 secs Computing kpt #: 88 total cpu time spent up to now is 9.4 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.7 secs Computing kpt #: 91 total cpu time spent up to now is 9.8 secs Computing kpt #: 92 total cpu time spent up to now is 9.9 secs Computing kpt #: 93 total cpu time spent up to now is 10.1 secs Computing kpt #: 94 total cpu time spent up to now is 10.2 secs Computing kpt #: 95 total cpu time spent up to now is 10.3 secs Computing kpt #: 96 total cpu time spent up to now is 10.4 secs Computing kpt #: 97 total cpu time spent up to now is 10.5 secs Computing kpt #: 98 total cpu time spent up to now is 10.7 secs Computing kpt #: 99 total cpu time spent up to now is 10.8 secs Computing kpt #: 100 total cpu time spent up to now is 10.9 secs Computing kpt #: 101 total cpu time spent up to now is 11.0 secs Computing kpt #: 102 total cpu time spent up to now is 11.1 secs Computing kpt #: 103 total cpu time spent up to now is 11.1 secs Computing kpt #: 104 total cpu time spent up to now is 11.2 secs Computing kpt #: 105 total cpu time spent up to now is 11.3 secs Computing kpt #: 106 total cpu time spent up to now is 11.4 secs Computing kpt #: 107 total cpu time spent up to now is 11.5 secs Computing kpt #: 108 total cpu time spent up to now is 11.5 secs Computing kpt #: 109 total cpu time spent up to now is 11.6 secs Computing kpt #: 110 total cpu time spent up to now is 11.7 secs Computing kpt #: 111 total cpu time spent up to now is 11.8 secs Computing kpt #: 112 total cpu time spent up to now is 11.9 secs Computing kpt #: 113 total cpu time spent up to now is 12.0 secs Computing kpt #: 114 total cpu time spent up to now is 12.0 secs Computing kpt #: 115 total cpu time spent up to now is 12.1 secs Computing kpt #: 116 total cpu time spent up to now is 12.2 secs Computing kpt #: 117 total cpu time spent up to now is 12.3 secs Computing kpt #: 118 total cpu time spent up to now is 12.4 secs Computing kpt #: 119 total cpu time spent up to now is 12.5 secs Computing kpt #: 120 total cpu time spent up to now is 12.5 secs Computing kpt #: 121 total cpu time spent up to now is 12.6 secs Computing kpt #: 122 total cpu time spent up to now is 12.7 secs Computing kpt #: 123 total cpu time spent up to now is 12.8 secs Computing kpt #: 124 total cpu time spent up to now is 12.9 secs Computing kpt #: 125 total cpu time spent up to now is 12.9 secs Computing kpt #: 126 total cpu time spent up to now is 13.0 secs Computing kpt #: 127 total cpu time spent up to now is 13.1 secs Computing kpt #: 128 total cpu time spent up to now is 13.2 secs Computing kpt #: 129 total cpu time spent up to now is 13.3 secs Computing kpt #: 130 total cpu time spent up to now is 13.4 secs Computing kpt #: 131 total cpu time spent up to now is 13.5 secs Computing kpt #: 132 total cpu time spent up to now is 13.6 secs Computing kpt #: 133 total cpu time spent up to now is 13.7 secs Computing kpt #: 134 total cpu time spent up to now is 13.7 secs Computing kpt #: 135 total cpu time spent up to now is 13.8 secs Computing kpt #: 136 total cpu time spent up to now is 13.9 secs Computing kpt #: 137 total cpu time spent up to now is 14.0 secs Computing kpt #: 138 total cpu time spent up to now is 14.1 secs Computing kpt #: 139 total cpu time spent up to now is 14.2 secs Computing kpt #: 140 total cpu time spent up to now is 14.3 secs Computing kpt #: 141 total cpu time spent up to now is 14.4 secs Computing kpt #: 142 total cpu time spent up to now is 14.5 secs Computing kpt #: 143 total cpu time spent up to now is 14.6 secs Computing kpt #: 144 total cpu time spent up to now is 14.7 secs Computing kpt #: 145 total cpu time spent up to now is 14.8 secs Computing kpt #: 146 total cpu time spent up to now is 14.9 secs Computing kpt #: 147 total cpu time spent up to now is 15.0 secs Computing kpt #: 148 total cpu time spent up to now is 15.1 secs Computing kpt #: 149 total cpu time spent up to now is 15.2 secs Computing kpt #: 150 total cpu time spent up to now is 15.3 secs Computing kpt #: 151 total cpu time spent up to now is 15.4 secs Computing kpt #: 152 total cpu time spent up to now is 15.5 secs Computing kpt #: 153 total cpu time spent up to now is 15.6 secs Computing kpt #: 154 total cpu time spent up to now is 15.7 secs Computing kpt #: 155 total cpu time spent up to now is 15.8 secs Computing kpt #: 156 total cpu time spent up to now is 15.9 secs Computing kpt #: 157 total cpu time spent up to now is 16.0 secs Computing kpt #: 158 total cpu time spent up to now is 16.0 secs Computing kpt #: 159 total cpu time spent up to now is 16.1 secs Computing kpt #: 160 total cpu time spent up to now is 16.2 secs Computing kpt #: 161 total cpu time spent up to now is 16.3 secs Computing kpt #: 162 total cpu time spent up to now is 16.4 secs Computing kpt #: 163 total cpu time spent up to now is 16.5 secs Computing kpt #: 164 total cpu time spent up to now is 16.5 secs Computing kpt #: 165 total cpu time spent up to now is 16.6 secs Computing kpt #: 166 total cpu time spent up to now is 16.7 secs Computing kpt #: 167 total cpu time spent up to now is 16.8 secs Computing kpt #: 168 total cpu time spent up to now is 16.9 secs Computing kpt #: 169 total cpu time spent up to now is 17.0 secs Computing kpt #: 170 total cpu time spent up to now is 17.1 secs Computing kpt #: 171 total cpu time spent up to now is 17.2 secs Computing kpt #: 172 total cpu time spent up to now is 17.4 secs Computing kpt #: 173 total cpu time spent up to now is 17.5 secs Computing kpt #: 174 total cpu time spent up to now is 17.6 secs Computing kpt #: 175 total cpu time spent up to now is 17.7 secs Computing kpt #: 176 total cpu time spent up to now is 17.8 secs Computing kpt #: 177 total cpu time spent up to now is 18.0 secs Computing kpt #: 178 total cpu time spent up to now is 18.1 secs Computing kpt #: 179 total cpu time spent up to now is 18.2 secs Computing kpt #: 180 total cpu time spent up to now is 18.3 secs Computing kpt #: 181 total cpu time spent up to now is 18.4 secs Computing kpt #: 182 total cpu time spent up to now is 18.6 secs Computing kpt #: 183 total cpu time spent up to now is 18.7 secs Computing kpt #: 184 total cpu time spent up to now is 18.8 secs Computing kpt #: 185 total cpu time spent up to now is 18.9 secs Computing kpt #: 186 total cpu time spent up to now is 19.0 secs Computing kpt #: 187 total cpu time spent up to now is 19.1 secs Computing kpt #: 188 total cpu time spent up to now is 19.3 secs Computing kpt #: 189 total cpu time spent up to now is 19.4 secs Computing kpt #: 190 total cpu time spent up to now is 19.5 secs Computing kpt #: 191 total cpu time spent up to now is 19.6 secs Computing kpt #: 192 total cpu time spent up to now is 19.7 secs Computing kpt #: 193 total cpu time spent up to now is 19.9 secs Computing kpt #: 194 total cpu time spent up to now is 20.0 secs Computing kpt #: 195 total cpu time spent up to now is 20.1 secs Computing kpt #: 196 total cpu time spent up to now is 20.2 secs Computing kpt #: 197 total cpu time spent up to now is 20.4 secs Computing kpt #: 198 total cpu time spent up to now is 20.5 secs Computing kpt #: 199 total cpu time spent up to now is 20.6 secs Computing kpt #: 200 total cpu time spent up to now is 20.7 secs Computing kpt #: 201 total cpu time spent up to now is 20.9 secs Computing kpt #: 202 total cpu time spent up to now is 21.0 secs Computing kpt #: 203 total cpu time spent up to now is 21.1 secs Computing kpt #: 204 total cpu time spent up to now is 21.2 secs Computing kpt #: 205 total cpu time spent up to now is 21.4 secs Computing kpt #: 206 total cpu time spent up to now is 21.5 secs Computing kpt #: 207 total cpu time spent up to now is 21.6 secs Computing kpt #: 208 total cpu time spent up to now is 21.7 secs Computing kpt #: 209 total cpu time spent up to now is 21.7 secs Computing kpt #: 210 total cpu time spent up to now is 21.8 secs Computing kpt #: 211 total cpu time spent up to now is 22.0 secs Computing kpt #: 212 total cpu time spent up to now is 22.1 secs Computing kpt #: 213 total cpu time spent up to now is 22.2 secs Computing kpt #: 214 total cpu time spent up to now is 22.3 secs Computing kpt #: 215 total cpu time spent up to now is 22.4 secs Computing kpt #: 216 total cpu time spent up to now is 22.5 secs Computing kpt #: 217 total cpu time spent up to now is 22.6 secs Computing kpt #: 218 total cpu time spent up to now is 22.7 secs Computing kpt #: 219 total cpu time spent up to now is 22.8 secs Computing kpt #: 220 total cpu time spent up to now is 22.9 secs Computing kpt #: 221 total cpu time spent up to now is 23.1 secs Computing kpt #: 222 total cpu time spent up to now is 23.2 secs Computing kpt #: 223 total cpu time spent up to now is 23.3 secs Computing kpt #: 224 total cpu time spent up to now is 23.3 secs Computing kpt #: 225 total cpu time spent up to now is 23.4 secs Computing kpt #: 226 total cpu time spent up to now is 23.5 secs Computing kpt #: 227 total cpu time spent up to now is 23.6 secs Computing kpt #: 228 total cpu time spent up to now is 23.7 secs Computing kpt #: 229 total cpu time spent up to now is 23.7 secs Computing kpt #: 230 total cpu time spent up to now is 23.8 secs Computing kpt #: 231 total cpu time spent up to now is 23.9 secs Computing kpt #: 232 total cpu time spent up to now is 24.0 secs Computing kpt #: 233 total cpu time spent up to now is 24.0 secs Computing kpt #: 234 total cpu time spent up to now is 24.1 secs Computing kpt #: 235 total cpu time spent up to now is 24.2 secs Computing kpt #: 236 total cpu time spent up to now is 24.3 secs Computing kpt #: 237 total cpu time spent up to now is 24.3 secs Computing kpt #: 238 total cpu time spent up to now is 24.4 secs Computing kpt #: 239 total cpu time spent up to now is 24.5 secs Computing kpt #: 240 total cpu time spent up to now is 24.6 secs Computing kpt #: 241 total cpu time spent up to now is 24.6 secs Computing kpt #: 242 total cpu time spent up to now is 24.7 secs Computing kpt #: 243 total cpu time spent up to now is 24.8 secs Computing kpt #: 244 total cpu time spent up to now is 24.9 secs Computing kpt #: 245 total cpu time spent up to now is 25.0 secs Computing kpt #: 246 total cpu time spent up to now is 25.0 secs Computing kpt #: 247 total cpu time spent up to now is 25.1 secs Computing kpt #: 248 total cpu time spent up to now is 25.2 secs Computing kpt #: 249 total cpu time spent up to now is 25.3 secs Computing kpt #: 250 total cpu time spent up to now is 25.4 secs Computing kpt #: 251 total cpu time spent up to now is 25.5 secs Computing kpt #: 252 total cpu time spent up to now is 25.5 secs Computing kpt #: 253 total cpu time spent up to now is 25.6 secs Computing kpt #: 254 total cpu time spent up to now is 25.7 secs Computing kpt #: 255 total cpu time spent up to now is 25.8 secs Computing kpt #: 256 total cpu time spent up to now is 25.9 secs Computing kpt #: 257 total cpu time spent up to now is 25.9 secs Computing kpt #: 258 total cpu time spent up to now is 26.0 secs Computing kpt #: 259 total cpu time spent up to now is 26.1 secs Computing kpt #: 260 total cpu time spent up to now is 26.2 secs Computing kpt #: 261 total cpu time spent up to now is 26.2 secs Computing kpt #: 262 total cpu time spent up to now is 26.3 secs Computing kpt #: 263 total cpu time spent up to now is 26.4 secs Computing kpt #: 264 total cpu time spent up to now is 26.5 secs Computing kpt #: 265 total cpu time spent up to now is 26.6 secs Computing kpt #: 266 total cpu time spent up to now is 26.7 secs Computing kpt #: 267 total cpu time spent up to now is 26.8 secs Computing kpt #: 268 total cpu time spent up to now is 26.9 secs Computing kpt #: 269 total cpu time spent up to now is 27.0 secs Computing kpt #: 270 total cpu time spent up to now is 27.1 secs Computing kpt #: 271 total cpu time spent up to now is 27.1 secs Computing kpt #: 272 total cpu time spent up to now is 27.2 secs Computing kpt #: 273 total cpu time spent up to now is 27.3 secs Computing kpt #: 274 total cpu time spent up to now is 27.4 secs Computing kpt #: 275 total cpu time spent up to now is 27.5 secs Computing kpt #: 276 total cpu time spent up to now is 27.6 secs Computing kpt #: 277 total cpu time spent up to now is 27.7 secs Computing kpt #: 278 total cpu time spent up to now is 27.8 secs Computing kpt #: 279 total cpu time spent up to now is 27.9 secs Computing kpt #: 280 total cpu time spent up to now is 28.0 secs Computing kpt #: 281 total cpu time spent up to now is 28.1 secs Computing kpt #: 282 total cpu time spent up to now is 28.2 secs Computing kpt #: 283 total cpu time spent up to now is 28.2 secs Computing kpt #: 284 total cpu time spent up to now is 28.3 secs Computing kpt #: 285 total cpu time spent up to now is 28.5 secs Computing kpt #: 286 total cpu time spent up to now is 28.6 secs Computing kpt #: 287 total cpu time spent up to now is 28.7 secs Computing kpt #: 288 total cpu time spent up to now is 28.9 secs Computing kpt #: 289 total cpu time spent up to now is 29.0 secs Computing kpt #: 290 total cpu time spent up to now is 29.1 secs Computing kpt #: 291 total cpu time spent up to now is 29.2 secs Computing kpt #: 292 total cpu time spent up to now is 29.3 secs Computing kpt #: 293 total cpu time spent up to now is 29.3 secs Computing kpt #: 294 total cpu time spent up to now is 29.4 secs Computing kpt #: 295 total cpu time spent up to now is 29.5 secs Computing kpt #: 296 total cpu time spent up to now is 29.6 secs Computing kpt #: 297 total cpu time spent up to now is 29.7 secs Computing kpt #: 298 total cpu time spent up to now is 29.7 secs Computing kpt #: 299 total cpu time spent up to now is 29.8 secs Computing kpt #: 300 total cpu time spent up to now is 29.9 secs Computing kpt #: 301 total cpu time spent up to now is 30.0 secs Computing kpt #: 302 total cpu time spent up to now is 30.1 secs Computing kpt #: 303 total cpu time spent up to now is 30.1 secs Computing kpt #: 304 total cpu time spent up to now is 30.2 secs Computing kpt #: 305 total cpu time spent up to now is 30.4 secs Computing kpt #: 306 total cpu time spent up to now is 30.4 secs ethr = 1.00E-07, avg # of iterations = 21.3 total cpu time spent up to now is 30.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -23.5366 -23.5366 -9.8970 -9.8970 -7.7943 -7.7943 -7.7943 -7.7943 3.0654 3.0654 5.7030 5.7030 5.7030 5.7030 10.2532 10.2532 10.2532 10.2532 k = 0.0000 0.0125-0.0000 ( 1743 PWs) bands (ev): -23.5365 -23.5365 -9.8972 -9.8972 -7.7951 -7.7951 -7.7942 -7.7942 3.0677 3.0677 5.7037 5.7037 5.7052 5.7052 10.2463 10.2463 10.2512 10.2512 k = 0.0000 0.0250-0.0000 ( 1743 PWs) bands (ev): -23.5363 -23.5363 -9.8979 -9.8979 -7.7973 -7.7973 -7.7939 -7.7939 3.0746 3.0746 5.7058 5.7058 5.7119 5.7119 10.2260 10.2260 10.2442 10.2442 k = 0.0000 0.0375-0.0000 ( 1743 PWs) bands (ev): -23.5359 -23.5359 -9.8990 -9.8990 -7.8011 -7.8011 -7.7934 -7.7934 3.0859 3.0859 5.7093 5.7093 5.7231 5.7231 10.1932 10.1932 10.2293 10.2293 k = 0.0000 0.0500-0.0000 ( 1743 PWs) bands (ev): -23.5354 -23.5354 -9.9006 -9.9006 -7.8062 -7.8062 -7.7928 -7.7928 3.1017 3.1017 5.7143 5.7143 5.7387 5.7387 10.1490 10.1490 10.2025 10.2025 k = 0.0000 0.0625-0.0000 ( 1743 PWs) bands (ev): -23.5347 -23.5347 -9.9027 -9.9027 -7.8128 -7.8128 -7.7919 -7.7919 3.1219 3.1219 5.7206 5.7206 5.7586 5.7586 10.0950 10.0950 10.1614 10.1614 k = 0.0000 0.0750-0.0000 ( 1751 PWs) bands (ev): -23.5339 -23.5339 -9.9051 -9.9051 -7.8206 -7.8206 -7.7908 -7.7908 3.1463 3.1463 5.7282 5.7282 5.7827 5.7827 10.0327 10.0327 10.1076 10.1076 k = 0.0000 0.0875-0.0000 ( 1743 PWs) bands (ev): -23.5329 -23.5329 -9.9081 -9.9081 -7.8298 -7.8298 -7.7896 -7.7896 3.1749 3.1749 5.7372 5.7372 5.8108 5.8108 9.9638 9.9638 10.0438 10.0438 k = 0.0000 0.1000-0.0000 ( 1739 PWs) bands (ev): -23.5318 -23.5318 -9.9114 -9.9114 -7.8400 -7.8400 -7.7882 -7.7882 3.2073 3.2073 5.7475 5.7475 5.8428 5.8428 9.8897 9.8897 9.9727 9.9727 k = 0.0000 0.1125-0.0000 ( 1747 PWs) bands (ev): -23.5306 -23.5306 -9.9152 -9.9152 -7.8514 -7.8514 -7.7866 -7.7866 3.2436 3.2436 5.7590 5.7590 5.8785 5.8785 9.8115 9.8115 9.8964 9.8964 k = 0.0000 0.1250-0.0000 ( 1739 PWs) bands (ev): -23.5293 -23.5293 -9.9194 -9.9194 -7.8636 -7.8636 -7.7849 -7.7849 3.2834 3.2834 5.7717 5.7717 5.9176 5.9176 9.7306 9.7306 9.8164 9.8164 k = 0.0000 0.1375-0.0000 ( 1743 PWs) bands (ev): -23.5279 -23.5279 -9.9240 -9.9240 -7.8768 -7.8768 -7.7831 -7.7831 3.3266 3.3266 5.7856 5.7856 5.9597 5.9597 9.6477 9.6477 9.7339 9.7339 k = 0.0000 0.1500-0.0000 ( 1743 PWs) bands (ev): -23.5264 -23.5264 -9.9290 -9.9290 -7.8906 -7.8906 -7.7811 -7.7811 3.3729 3.3729 5.8006 5.8006 6.0046 6.0046 9.5638 9.5638 9.6499 9.6499 k = 0.0000 0.1625-0.0000 ( 1739 PWs) bands (ev): -23.5247 -23.5247 -9.9344 -9.9344 -7.9051 -7.9051 -7.7790 -7.7790 3.4223 3.4223 5.8167 5.8167 6.0516 6.0516 9.4795 9.4795 9.5651 9.5651 k = 0.0000 0.1750-0.0000 ( 1739 PWs) bands (ev): -23.5230 -23.5230 -9.9401 -9.9401 -7.9201 -7.9201 -7.7768 -7.7768 3.4743 3.4743 5.8337 5.8337 6.1004 6.1004 9.3954 9.3954 9.4804 9.4804 k = 0.0000 0.1875-0.0000 ( 1735 PWs) bands (ev): -23.5213 -23.5213 -9.9461 -9.9461 -7.9354 -7.9354 -7.7745 -7.7745 3.5289 3.5289 5.8516 5.8516 6.1503 6.1503 9.3120 9.3120 9.3962 9.3962 k = 0.0000 0.2000-0.0000 ( 1727 PWs) bands (ev): -23.5194 -23.5194 -9.9524 -9.9524 -7.9510 -7.9510 -7.7721 -7.7721 3.5858 3.5858 5.8703 5.8703 6.2007 6.2007 9.2299 9.2299 9.3131 9.3131 k = 0.0000 0.2125-0.0000 ( 1739 PWs) bands (ev): -23.5176 -23.5176 -9.9590 -9.9590 -7.9667 -7.9667 -7.7696 -7.7696 3.6448 3.6448 5.8897 5.8897 6.2507 6.2507 9.1492 9.1492 9.2314 9.2314 k = 0.0000 0.2250-0.0000 ( 1739 PWs) bands (ev): -23.5156 -23.5156 -9.9658 -9.9658 -7.9825 -7.9825 -7.7672 -7.7672 3.7056 3.7056 5.9098 5.9098 6.2996 6.2996 9.0705 9.0705 9.1514 9.1514 k = 0.0000 0.2375-0.0000 ( 1747 PWs) bands (ev): -23.5137 -23.5137 -9.9728 -9.9728 -7.9981 -7.9981 -7.7646 -7.7646 3.7681 3.7681 5.9304 5.9304 6.3465 6.3465 8.9939 8.9939 9.0736 9.0736 k = 0.0000 0.2500-0.0000 ( 1747 PWs) bands (ev): -23.5117 -23.5117 -9.9800 -9.9800 -8.0136 -8.0136 -7.7621 -7.7621 3.8320 3.8320 5.9515 5.9515 6.3905 6.3905 8.9197 8.9197 8.9981 8.9981 k = 0.0000 0.2625-0.0000 ( 1743 PWs) bands (ev): -23.5098 -23.5098 -9.9873 -9.9873 -8.0288 -8.0288 -7.7595 -7.7595 3.8972 3.8972 5.9728 5.9728 6.4306 6.4306 8.8481 8.8481 8.9253 8.9253 k = 0.0000 0.2750-0.0000 ( 1735 PWs) bands (ev): -23.5078 -23.5078 -9.9946 -9.9946 -8.0436 -8.0436 -7.7570 -7.7570 3.9634 3.9634 5.9943 5.9943 6.4659 6.4659 8.7793 8.7793 8.8552 8.8552 k = 0.0000 0.2875-0.0000 ( 1731 PWs) bands (ev): -23.5059 -23.5059 -10.0020 -10.0020 -8.0580 -8.0580 -7.7545 -7.7545 4.0305 4.0305 6.0158 6.0158 6.4958 6.4958 8.7135 8.7135 8.7881 8.7881 k = 0.0000 0.3000-0.0000 ( 1727 PWs) bands (ev): -23.5040 -23.5040 -10.0093 -10.0093 -8.0719 -8.0719 -7.7520 -7.7520 4.0980 4.0980 6.0373 6.0373 6.5193 6.5193 8.6507 8.6507 8.7241 8.7241 k = 0.0000 0.3125-0.0000 ( 1727 PWs) bands (ev): -23.5021 -23.5021 -10.0165 -10.0165 -8.0851 -8.0851 -7.7496 -7.7496 4.1659 4.1659 6.0585 6.0585 6.5362 6.5362 8.5913 8.5913 8.6635 8.6635 k = 0.0000 0.3250-0.0000 ( 1727 PWs) bands (ev): -23.5004 -23.5004 -10.0236 -10.0236 -8.0978 -8.0978 -7.7473 -7.7473 4.2339 4.2339 6.0793 6.0793 6.5460 6.5460 8.5352 8.5352 8.6062 8.6062 k = 0.0000 0.3375-0.0000 ( 1727 PWs) bands (ev): -23.4986 -23.4986 -10.0306 -10.0306 -8.1097 -8.1097 -7.7450 -7.7450 4.3016 4.3016 6.0997 6.0997 6.5487 6.5487 8.4826 8.4826 8.5524 8.5524 k = 0.0000 0.3500-0.0000 ( 1727 PWs) bands (ev): -23.4970 -23.4970 -10.0372 -10.0372 -8.1209 -8.1209 -7.7429 -7.7429 4.3687 4.3687 6.1193 6.1193 6.5446 6.5446 8.4335 8.4335 8.5023 8.5023 k = 0.0000 0.3625-0.0000 ( 1723 PWs) bands (ev): -23.4954 -23.4954 -10.0436 -10.0436 -8.1313 -8.1313 -7.7409 -7.7409 4.4349 4.4349 6.1381 6.1381 6.5341 6.5341 8.3881 8.3881 8.4559 8.4559 k = 0.0000 0.3750-0.0000 ( 1723 PWs) bands (ev): -23.4940 -23.4940 -10.0496 -10.0496 -8.1408 -8.1408 -7.7390 -7.7390 4.4996 4.4996 6.1559 6.1559 6.5178 6.5178 8.3464 8.3464 8.4133 8.4133 k = 0.0000 0.3875-0.0000 ( 1719 PWs) bands (ev): -23.4926 -23.4926 -10.0552 -10.0552 -8.1496 -8.1496 -7.7372 -7.7372 4.5623 4.5623 6.1725 6.1725 6.4969 6.4969 8.3086 8.3086 8.3745 8.3745 k = 0.0000 0.4000-0.0000 ( 1727 PWs) bands (ev): -23.4914 -23.4914 -10.0604 -10.0604 -8.1574 -8.1574 -7.7357 -7.7357 4.6225 4.6225 6.1879 6.1879 6.4722 6.4722 8.2745 8.2745 8.3396 8.3396 k = 0.0000 0.4125-0.0000 ( 1719 PWs) bands (ev): -23.4903 -23.4903 -10.0651 -10.0651 -8.1644 -8.1644 -7.7342 -7.7342 4.6792 4.6792 6.2018 6.2018 6.4452 6.4452 8.2443 8.2443 8.3088 8.3088 k = 0.0000 0.4250-0.0000 ( 1719 PWs) bands (ev): -23.4894 -23.4894 -10.0692 -10.0692 -8.1705 -8.1705 -7.7330 -7.7330 4.7317 4.7317 6.2142 6.2142 6.4172 6.4172 8.2181 8.2181 8.2819 8.2819 k = 0.0000 0.4375-0.0000 ( 1718 PWs) bands (ev): -23.4885 -23.4885 -10.0727 -10.0727 -8.1756 -8.1756 -7.7319 -7.7319 4.7790 4.7790 6.2249 6.2249 6.3897 6.3897 8.1959 8.1959 8.2592 8.2592 k = 0.0000 0.4500-0.0000 ( 1718 PWs) bands (ev): -23.4878 -23.4878 -10.0757 -10.0757 -8.1799 -8.1799 -7.7310 -7.7310 4.8199 4.8199 6.2338 6.2338 6.3643 6.3643 8.1776 8.1776 8.2405 8.2405 k = 0.0000 0.4625-0.0000 ( 1718 PWs) bands (ev): -23.4873 -23.4873 -10.0780 -10.0780 -8.1832 -8.1832 -7.7303 -7.7303 4.8534 4.8534 6.2408 6.2408 6.3425 6.3425 8.1634 8.1634 8.2259 8.2259 k = 0.0000 0.4750-0.0000 ( 1718 PWs) bands (ev): -23.4869 -23.4869 -10.0797 -10.0797 -8.1855 -8.1855 -7.7298 -7.7298 4.8783 4.8783 6.2459 6.2459 6.3256 6.3256 8.1532 8.1532 8.2155 8.2155 k = 0.0000 0.4875-0.0000 ( 1710 PWs) bands (ev): -23.4867 -23.4867 -10.0807 -10.0807 -8.1869 -8.1869 -7.7295 -7.7295 4.8937 4.8937 6.2489 6.2489 6.3150 6.3150 8.1471 8.1471 8.2092 8.2092 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -23.4866 -23.4866 -10.0811 -10.0811 -8.1874 -8.1874 -7.7294 -7.7294 4.8989 4.8989 6.2499 6.2499 6.3114 6.3114 8.1451 8.1451 8.2072 8.2072 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -23.4866 -23.4866 -10.0811 -10.0811 -8.1874 -8.1874 -7.7294 -7.7294 4.8989 4.8989 6.2499 6.2499 6.3114 6.3114 8.1451 8.1451 8.2072 8.2072 k = 0.0125 0.5000-0.0000 ( 1706 PWs) bands (ev): -23.4865 -23.4865 -10.0812 -10.0812 -8.1876 -8.1876 -7.7299 -7.7299 4.9017 4.9017 6.2520 6.2520 6.3080 6.3080 8.1458 8.1458 8.2077 8.2077 k = 0.0250 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4863 -23.4863 -10.0816 -10.0816 -8.1880 -8.1880 -7.7314 -7.7314 4.9100 4.9100 6.2579 6.2579 6.2979 6.2979 8.1479 8.1479 8.2095 8.2095 k = 0.0375 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4859 -23.4859 -10.0822 -10.0822 -8.1887 -8.1887 -7.7339 -7.7339 4.9239 4.9239 6.2665 6.2665 6.2827 6.2827 8.1514 8.1514 8.2123 8.2123 k = 0.0500 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4854 -23.4854 -10.0830 -10.0830 -8.1898 -8.1898 -7.7373 -7.7373 4.9430 4.9430 6.2550 6.2550 6.2855 6.2855 8.1563 8.1563 8.2164 8.2164 k = 0.0625 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4848 -23.4848 -10.0841 -10.0841 -8.1912 -8.1912 -7.7416 -7.7416 4.9673 4.9673 6.2261 6.2261 6.3039 6.3039 8.1625 8.1625 8.2216 8.2216 k = 0.0750 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4840 -23.4840 -10.0855 -10.0855 -8.1929 -8.1929 -7.7467 -7.7467 4.9964 4.9964 6.1909 6.1909 6.3273 6.3273 8.1701 8.1701 8.2280 8.2280 k = 0.0875 0.5000-0.0000 ( 1714 PWs) bands (ev): -23.4831 -23.4831 -10.0871 -10.0871 -8.1951 -8.1951 -7.7525 -7.7525 5.0300 5.0300 6.1504 6.1504 6.3556 6.3556 8.1791 8.1791 8.2356 8.2356 k = 0.1000 0.5000-0.0000 ( 1712 PWs) bands (ev): -23.4820 -23.4820 -10.0889 -10.0889 -8.1976 -8.1976 -7.7588 -7.7588 5.0678 5.0678 6.1052 6.1052 6.3887 6.3887 8.1893 8.1893 8.2445 8.2445 k = 0.1125 0.5000-0.0000 ( 1720 PWs) bands (ev): -23.4808 -23.4808 -10.0910 -10.0910 -8.2005 -8.2005 -7.7657 -7.7657 5.1094 5.1094 6.0559 6.0559 6.4269 6.4269 8.2008 8.2008 8.2545 8.2545 k = 0.1250 0.5000-0.0000 ( 1716 PWs) bands (ev): -23.4795 -23.4795 -10.0933 -10.0933 -8.2039 -8.2039 -7.7730 -7.7730 5.1541 5.1541 6.0030 6.0030 6.4703 6.4703 8.2135 8.2135 8.2658 8.2658 k = 0.1375 0.5000-0.0000 ( 1716 PWs) bands (ev): -23.4782 -23.4782 -10.0959 -10.0959 -8.2078 -8.2078 -7.7805 -7.7805 5.2017 5.2017 5.9471 5.9471 6.5191 6.5191 8.2273 8.2273 8.2783 8.2783 k = 0.1500 0.5000-0.0000 ( 1712 PWs) bands (ev): -23.4767 -23.4767 -10.0986 -10.0986 -8.2122 -8.2122 -7.7882 -7.7882 5.2514 5.2514 5.8888 5.8888 6.5735 6.5735 8.2421 8.2421 8.2920 8.2920 k = 0.1625 0.5000-0.0000 ( 1708 PWs) bands (ev): -23.4751 -23.4751 -10.1016 -10.1016 -8.2171 -8.2171 -7.7958 -7.7958 5.3029 5.3029 5.8286 5.8286 6.6335 6.6335 8.2579 8.2579 8.3070 8.3070 k = 0.1750 0.5000-0.0000 ( 1716 PWs) bands (ev): -23.4734 -23.4734 -10.1049 -10.1049 -8.2225 -8.2225 -7.8034 -7.8034 5.3555 5.3555 5.7671 5.7671 6.6994 6.6994 8.2745 8.2745 8.3231 8.3231 k = 0.1875 0.5000-0.0000 ( 1716 PWs) bands (ev): -23.4717 -23.4717 -10.1083 -10.1083 -8.2284 -8.2284 -7.8108 -7.8108 5.4086 5.4086 5.7049 5.7049 6.7711 6.7711 8.2918 8.2918 8.3404 8.3404 k = 0.2000 0.5000-0.0000 ( 1712 PWs) bands (ev): -23.4699 -23.4699 -10.1119 -10.1119 -8.2349 -8.2349 -7.8179 -7.8179 5.4616 5.4616 5.6427 5.6427 6.8485 6.8485 8.3097 8.3097 8.3589 8.3589 k = 0.2125 0.5000-0.0000 ( 1708 PWs) bands (ev): -23.4681 -23.4681 -10.1157 -10.1157 -8.2418 -8.2418 -7.8246 -7.8246 5.5114 5.5114 5.5834 5.5834 6.9316 6.9316 8.3280 8.3280 8.3786 8.3786 k = 0.2250 0.5000-0.0000 ( 1712 PWs) bands (ev): -23.4662 -23.4662 -10.1197 -10.1197 -8.2492 -8.2492 -7.8308 -7.8308 5.5082 5.5082 5.5771 5.5771 7.0199 7.0199 8.3468 8.3468 8.3993 8.3993 k = 0.2375 0.5000-0.0000 ( 1708 PWs) bands (ev): -23.4643 -23.4643 -10.1238 -10.1238 -8.2570 -8.2570 -7.8366 -7.8366 5.4503 5.4503 5.6255 5.6255 7.1131 7.1131 8.3657 8.3657 8.4210 8.4210 k = 0.2500 0.5000-0.0000 ( 1700 PWs) bands (ev): -23.4624 -23.4624 -10.1281 -10.1281 -8.2651 -8.2651 -7.8419 -7.8419 5.3902 5.3902 5.6760 5.6760 7.2107 7.2107 8.3848 8.3848 8.4437 8.4437 k = 0.2625 0.5000-0.0000 ( 1704 PWs) bands (ev): -23.4605 -23.4605 -10.1324 -10.1324 -8.2735 -8.2735 -7.8467 -7.8467 5.3310 5.3310 5.7259 5.7259 7.3120 7.3120 8.4040 8.4040 8.4673 8.4673 k = 0.2750 0.5000-0.0000 ( 1704 PWs) bands (ev): -23.4586 -23.4586 -10.1368 -10.1368 -8.2821 -8.2821 -7.8510 -7.8510 5.2732 5.2732 5.7747 5.7747 7.4162 7.4162 8.4230 8.4230 8.4916 8.4916 k = 0.2875 0.5000-0.0000 ( 1698 PWs) bands (ev): -23.4567 -23.4567 -10.1413 -10.1413 -8.2908 -8.2908 -7.8547 -7.8547 5.2173 5.2173 5.8220 5.8220 7.5225 7.5225 8.4419 8.4419 8.5166 8.5166 k = 0.3000 0.5000-0.0000 ( 1702 PWs) bands (ev): -23.4549 -23.4549 -10.1457 -10.1457 -8.2995 -8.2995 -7.8580 -7.8580 5.1634 5.1634 5.8678 5.8678 7.6297 7.6297 8.4606 8.4606 8.5423 8.5423 k = 0.3125 0.5000-0.0000 ( 1702 PWs) bands (ev): -23.4531 -23.4531 -10.1502 -10.1502 -8.3081 -8.3081 -7.8608 -7.8608 5.1118 5.1118 5.9120 5.9120 7.7368 7.7368 8.4788 8.4788 8.5685 8.5685 k = 0.3250 0.5000-0.0000 ( 1698 PWs) bands (ev): -23.4514 -23.4514 -10.1546 -10.1546 -8.3166 -8.3166 -7.8633 -7.8633 5.0628 5.0628 5.9544 5.9544 7.8424 7.8424 8.4966 8.4966 8.5952 8.5952 k = 0.3375 0.5000-0.0000 ( 1698 PWs) bands (ev): -23.4497 -23.4497 -10.1589 -10.1589 -8.3248 -8.3248 -7.8653 -7.8653 5.0164 5.0164 5.9949 5.9949 7.9452 7.9452 8.5137 8.5137 8.6225 8.6225 k = 0.3500 0.5000-0.0000 ( 1694 PWs) bands (ev): -23.4481 -23.4481 -10.1630 -10.1630 -8.3327 -8.3327 -7.8670 -7.8670 4.9729 4.9729 6.0334 6.0334 8.0437 8.0437 8.5301 8.5301 8.6503 8.6503 k = 0.3625 0.5000-0.0000 ( 1686 PWs) bands (ev): -23.4466 -23.4466 -10.1670 -10.1670 -8.3403 -8.3403 -7.8684 -7.8684 4.9323 4.9323 6.0697 6.0697 8.1364 8.1364 8.5456 8.5456 8.6789 8.6789 k = 0.3750 0.5000-0.0000 ( 1694 PWs) bands (ev): -23.4452 -23.4452 -10.1708 -10.1708 -8.3474 -8.3474 -7.8695 -7.8695 4.8949 4.8949 6.1037 6.1037 8.2219 8.2219 8.5600 8.5600 8.7081 8.7081 k = 0.3875 0.5000-0.0000 ( 1694 PWs) bands (ev): -23.4439 -23.4439 -10.1744 -10.1744 -8.3539 -8.3539 -7.8704 -7.8704 4.8608 4.8608 6.1352 6.1352 8.2988 8.2988 8.5732 8.5732 8.7376 8.7376 k = 0.4000 0.5000-0.0000 ( 1694 PWs) bands (ev): -23.4427 -23.4427 -10.1777 -10.1777 -8.3599 -8.3599 -7.8712 -7.8712 4.8299 4.8299 6.1641 6.1641 8.3661 8.3661 8.5850 8.5850 8.7622 8.7622 k = 0.4125 0.5000-0.0000 ( 1700 PWs) bands (ev): -23.4416 -23.4416 -10.1807 -10.1807 -8.3653 -8.3653 -7.8717 -7.8717 4.8025 4.8025 6.1901 6.1901 8.4232 8.4232 8.5950 8.5950 8.7471 8.7472 k = 0.4250 0.5000-0.0000 ( 1702 PWs) bands (ev): -23.4407 -23.4407 -10.1833 -10.1833 -8.3701 -8.3701 -7.8722 -7.8722 4.7786 4.7786 6.2130 6.2130 8.4703 8.4703 8.6031 8.6031 8.7248 8.7248 k = 0.4375 0.5000-0.0000 ( 1706 PWs) bands (ev): -23.4399 -23.4399 -10.1856 -10.1856 -8.3742 -8.3742 -7.8725 -7.8725 4.7583 4.7583 6.2328 6.2328 8.5079 8.5079 8.6087 8.6087 8.7065 8.7065 k = 0.4500 0.5000-0.0000 ( 1704 PWs) bands (ev): -23.4392 -23.4392 -10.1875 -10.1875 -8.3776 -8.3776 -7.8727 -7.8727 4.7416 4.7416 6.2493 6.2493 8.5370 8.5370 8.6118 8.6118 8.6930 8.6930 k = 0.4625 0.5000-0.0000 ( 1700 PWs) bands (ev): -23.4387 -23.4387 -10.1890 -10.1890 -8.3802 -8.3802 -7.8729 -7.8729 4.7285 4.7285 6.2622 6.2622 8.5585 8.5585 8.6124 8.6124 8.6843 8.6843 k = 0.4750 0.5000-0.0000 ( 1696 PWs) bands (ev): -23.4383 -23.4383 -10.1901 -10.1901 -8.3821 -8.3821 -7.8730 -7.8730 4.7192 4.7192 6.2715 6.2715 8.5733 8.5733 8.6114 8.6114 8.6795 8.6795 k = 0.4875 0.5000-0.0000 ( 1692 PWs) bands (ev): -23.4381 -23.4381 -10.1908 -10.1908 -8.3832 -8.3832 -7.8731 -7.8731 4.7136 4.7136 6.2772 6.2772 8.5819 8.5819 8.6100 8.6100 8.6772 8.6772 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -23.4380 -23.4380 -10.1910 -10.1910 -8.3836 -8.3836 -7.8731 -7.8731 4.7117 4.7117 6.2791 6.2791 8.5848 8.5848 8.6095 8.6095 8.6766 8.6766 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -23.4380 -23.4380 -10.1910 -10.1910 -8.3836 -8.3836 -7.8731 -7.8731 4.7117 4.7117 6.2791 6.2791 8.5848 8.5848 8.6095 8.6095 8.6766 8.6766 k = 0.4911 0.4911-0.0000 ( 1692 PWs) bands (ev): -23.4381 -23.4381 -10.1908 -10.1908 -8.3832 -8.3832 -7.8731 -7.8731 4.7136 4.7136 6.2771 6.2771 8.5819 8.5819 8.6101 8.6101 8.6772 8.6772 k = 0.4821 0.4821-0.0000 ( 1696 PWs) bands (ev): -23.4383 -23.4383 -10.1901 -10.1901 -8.3821 -8.3821 -7.8730 -7.8730 4.7193 4.7193 6.2714 6.2714 8.5732 8.5732 8.6119 8.6119 8.6791 8.6791 k = 0.4732 0.4732-0.0000 ( 1700 PWs) bands (ev): -23.4387 -23.4387 -10.1890 -10.1890 -8.3801 -8.3801 -7.8729 -7.8729 4.7288 4.7288 6.2619 6.2619 8.5590 8.5590 8.6147 8.6147 8.6822 8.6822 k = 0.4643 0.4643-0.0000 ( 1698 PWs) bands (ev): -23.4392 -23.4392 -10.1874 -10.1874 -8.3774 -8.3774 -7.8727 -7.8727 4.7419 4.7419 6.2487 6.2487 8.5392 8.5392 8.6184 8.6184 8.6867 8.6867 k = 0.4554 0.4554-0.0000 ( 1698 PWs) bands (ev): -23.4399 -23.4399 -10.1854 -10.1854 -8.3739 -8.3739 -7.8726 -7.8726 4.7585 4.7585 6.2319 6.2319 8.5142 8.5142 8.6229 8.6229 8.6927 8.6927 k = 0.4464 0.4464-0.0000 ( 1706 PWs) bands (ev): -23.4408 -23.4408 -10.1830 -10.1830 -8.3696 -8.3696 -7.8723 -7.8723 4.7784 4.7784 6.2118 6.2118 8.4840 8.4840 8.6280 8.6280 8.7003 8.7003 k = 0.4375 0.4375-0.0000 ( 1702 PWs) bands (ev): -23.4418 -23.4418 -10.1801 -10.1801 -8.3646 -8.3646 -7.8720 -7.8720 4.8014 4.8014 6.1887 6.1887 8.4489 8.4489 8.6334 8.6334 8.7093 8.7093 k = 0.4286 0.4286-0.0000 ( 1702 PWs) bands (ev): -23.4429 -23.4429 -10.1768 -10.1768 -8.3589 -8.3589 -7.8717 -7.8717 4.8271 4.8271 6.1627 6.1627 8.4092 8.4092 8.6385 8.6385 8.7161 8.7161 k = 0.4196 0.4196-0.0000 ( 1708 PWs) bands (ev): -23.4441 -23.4441 -10.1731 -10.1731 -8.3524 -8.3524 -7.8713 -7.8713 4.8551 4.8551 6.1345 6.1345 8.3651 8.3651 8.6401 8.6401 8.6869 8.6869 k = 0.4107 0.4107-0.0000 ( 1710 PWs) bands (ev): -23.4455 -23.4455 -10.1690 -10.1690 -8.3451 -8.3451 -7.8709 -7.8709 4.8847 4.8847 6.1044 6.1044 8.3171 8.3171 8.6145 8.6145 8.6660 8.6660 k = 0.4018 0.4018-0.0000 ( 1712 PWs) bands (ev): -23.4471 -23.4471 -10.1646 -10.1646 -8.3372 -8.3372 -7.8704 -7.8704 4.9154 4.9154 6.0733 6.0733 8.2653 8.2653 8.5603 8.5603 8.6693 8.6694 k = 0.3929 0.3929-0.0000 ( 1708 PWs) bands (ev): -23.4487 -23.4487 -10.1597 -10.1597 -8.3286 -8.3286 -7.8698 -7.8698 4.9460 4.9460 6.0420 6.0420 8.2102 8.2102 8.4987 8.4987 8.6771 8.6771 k = 0.3839 0.3839-0.0000 ( 1706 PWs) bands (ev): -23.4505 -23.4505 -10.1545 -10.1545 -8.3192 -8.3192 -7.8691 -7.8691 4.9754 4.9754 6.0116 6.0116 8.1521 8.1521 8.4333 8.4333 8.6865 8.6865 k = 0.3750 0.3750-0.0000 ( 1706 PWs) bands (ev): -23.4524 -23.4524 -10.1489 -10.1489 -8.3092 -8.3092 -7.8684 -7.8684 5.0021 5.0021 5.9837 5.9837 8.0912 8.0912 8.3654 8.3654 8.6971 8.6971 k = 0.3661 0.3661-0.0000 ( 1714 PWs) bands (ev): -23.4544 -23.4544 -10.1430 -10.1430 -8.2986 -8.2986 -7.8676 -7.8676 5.0242 5.0242 5.9598 5.9598 8.0277 8.0277 8.2959 8.2959 8.7090 8.7090 k = 0.3571 0.3571-0.0000 ( 1714 PWs) bands (ev): -23.4565 -23.4565 -10.1368 -10.1368 -8.2874 -8.2874 -7.8667 -7.8667 5.0397 5.0397 5.9419 5.9419 7.9619 7.9619 8.2258 8.2258 8.7222 8.7222 k = 0.3482 0.3482-0.0000 ( 1718 PWs) bands (ev): -23.4587 -23.4587 -10.1303 -10.1303 -8.2755 -8.2755 -7.8658 -7.8658 5.0464 5.0464 5.9318 5.9318 7.8939 7.8939 8.1563 8.1563 8.7368 8.7368 k = 0.3393 0.3393-0.0000 ( 1718 PWs) bands (ev): -23.4610 -23.4610 -10.1235 -10.1235 -8.2631 -8.2631 -7.8647 -7.8647 5.0426 5.0426 5.9309 5.9309 7.8237 7.8237 8.0885 8.0885 8.7528 8.7528 k = 0.3304 0.3304-0.0000 ( 1722 PWs) bands (ev): -23.4634 -23.4634 -10.1165 -10.1165 -8.2501 -8.2501 -7.8636 -7.8636 5.0275 5.0275 5.9398 5.9398 7.7513 7.7513 8.0239 8.0239 8.7704 8.7704 k = 0.3214 0.3214-0.0000 ( 1726 PWs) bands (ev): -23.4659 -23.4659 -10.1092 -10.1092 -8.2366 -8.2366 -7.8623 -7.8623 5.0009 5.0009 5.9578 5.9578 7.6767 7.6767 7.9637 7.9637 8.7897 8.7897 k = 0.3125 0.3125-0.0000 ( 1728 PWs) bands (ev): -23.4684 -23.4684 -10.1018 -10.1018 -8.2226 -8.2226 -7.8610 -7.8610 4.9636 4.9636 5.9836 5.9836 7.6000 7.6000 7.9095 7.9095 8.8106 8.8106 k = 0.3036 0.3036-0.0000 ( 1728 PWs) bands (ev): -23.4710 -23.4710 -10.0941 -10.0941 -8.2082 -8.2082 -7.8595 -7.8595 4.9171 4.9171 6.0148 6.0148 7.5213 7.5213 7.8628 7.8628 8.8333 8.8333 k = 0.2946 0.2946-0.0000 ( 1724 PWs) bands (ev): -23.4736 -23.4736 -10.0862 -10.0862 -8.1934 -8.1934 -7.8580 -7.8580 4.8628 4.8628 6.0491 6.0491 7.4410 7.4410 7.8249 7.8249 8.8579 8.8579 k = 0.2857 0.2857-0.0000 ( 1724 PWs) bands (ev): -23.4763 -23.4763 -10.0783 -10.0783 -8.1782 -8.1782 -7.8563 -7.8563 4.8021 4.8021 6.0839 6.0839 7.3594 7.3594 7.7973 7.7973 8.8844 8.8844 k = 0.2768 0.2768-0.0000 ( 1728 PWs) bands (ev): -23.4790 -23.4790 -10.0702 -10.0702 -8.1626 -8.1626 -7.8545 -7.8545 4.7363 4.7363 6.1168 6.1168 7.2771 7.2771 7.7814 7.7814 8.9128 8.9128 k = 0.2679 0.2679-0.0000 ( 1726 PWs) bands (ev): -23.4817 -23.4817 -10.0620 -10.0620 -8.1468 -8.1468 -7.8527 -7.8527 4.6665 4.6665 6.1455 6.1455 7.1943 7.1943 7.7783 7.7783 8.9433 8.9433 k = 0.2589 0.2589-0.0000 ( 1726 PWs) bands (ev): -23.4845 -23.4845 -10.0537 -10.0537 -8.1307 -8.1307 -7.8507 -7.8507 4.5937 4.5937 6.1684 6.1684 7.1117 7.1117 7.7892 7.7892 8.9757 8.9757 k = 0.2500 0.2500-0.0000 ( 1735 PWs) bands (ev): -23.4872 -23.4872 -10.0455 -10.0455 -8.1144 -8.1144 -7.8486 -7.8486 4.5186 4.5186 6.1843 6.1843 7.0295 7.0295 7.8146 7.8146 9.0103 9.0103 k = 0.2411 0.2411-0.0000 ( 1727 PWs) bands (ev): -23.4900 -23.4900 -10.0372 -10.0372 -8.0979 -8.0979 -7.8465 -7.8465 4.4419 4.4419 6.1924 6.1924 6.9481 6.9481 7.8544 7.8544 9.0469 9.0469 k = 0.2321 0.2321-0.0000 ( 1725 PWs) bands (ev): -23.4927 -23.4927 -10.0289 -10.0289 -8.0813 -8.0813 -7.8442 -7.8442 4.3642 4.3642 6.1930 6.1930 6.8678 6.8678 7.9083 7.9083 9.0856 9.0856 k = 0.2232 0.2232-0.0000 ( 1717 PWs) bands (ev): -23.4955 -23.4955 -10.0207 -10.0207 -8.0647 -8.0647 -7.8419 -7.8419 4.2859 4.2859 6.1865 6.1865 6.7889 6.7889 7.9753 7.9753 9.1264 9.1264 k = 0.2143 0.2143-0.0000 ( 1717 PWs) bands (ev): -23.4982 -23.4982 -10.0125 -10.0125 -8.0481 -8.0481 -7.8395 -7.8395 4.2076 4.2076 6.1737 6.1737 6.7116 6.7116 8.0540 8.0540 9.1693 9.1693 k = 0.2054 0.2054-0.0000 ( 1725 PWs) bands (ev): -23.5009 -23.5009 -10.0044 -10.0044 -8.0315 -8.0315 -7.8371 -7.8371 4.1296 4.1296 6.1558 6.1558 6.6361 6.6361 8.1431 8.1431 9.2141 9.2141 k = 0.1964 0.1964-0.0000 ( 1725 PWs) bands (ev): -23.5035 -23.5035 -9.9965 -9.9965 -8.0150 -8.0150 -7.8345 -7.8345 4.0524 4.0524 6.1338 6.1338 6.5626 6.5626 8.2412 8.2412 9.2610 9.2610 k = 0.1875 0.1875-0.0000 ( 1731 PWs) bands (ev): -23.5061 -23.5061 -9.9887 -9.9887 -7.9987 -7.9987 -7.8320 -7.8320 3.9762 3.9762 6.1088 6.1088 6.4913 6.4913 8.3467 8.3467 9.3099 9.3099 k = 0.1786 0.1786-0.0000 ( 1727 PWs) bands (ev): -23.5086 -23.5086 -9.9811 -9.9811 -7.9827 -7.9827 -7.8294 -7.8294 3.9015 3.9015 6.0816 6.0816 6.4224 6.4224 8.4584 8.4584 9.3606 9.3606 k = 0.1696 0.1696-0.0000 ( 1727 PWs) bands (ev): -23.5111 -23.5111 -9.9737 -9.9737 -7.9669 -7.9669 -7.8268 -7.8268 3.8286 3.8286 6.0529 6.0529 6.3560 6.3560 8.5751 8.5751 9.4131 9.4131 k = 0.1607 0.1607-0.0000 ( 1727 PWs) bands (ev): -23.5134 -23.5134 -9.9665 -9.9665 -7.9514 -7.9514 -7.8242 -7.8242 3.7577 3.7577 6.0236 6.0236 6.2923 6.2923 8.6955 8.6955 9.4672 9.4672 k = 0.1518 0.1518-0.0000 ( 1737 PWs) bands (ev): -23.5158 -23.5158 -9.9596 -9.9596 -7.9364 -7.9364 -7.8216 -7.8216 3.6890 3.6890 5.9941 5.9941 6.2313 6.2313 8.8186 8.8186 9.5228 9.5228 k = 0.1429 0.1429-0.0000 ( 1737 PWs) bands (ev): -23.5180 -23.5180 -9.9529 -9.9529 -7.9218 -7.9218 -7.8190 -7.8190 3.6230 3.6230 5.9648 5.9648 6.1732 6.1732 8.9434 8.9434 9.5797 9.5797 k = 0.1339 0.1339-0.0000 ( 1735 PWs) bands (ev): -23.5201 -23.5201 -9.9465 -9.9465 -7.9078 -7.9078 -7.8165 -7.8165 3.5597 3.5597 5.9361 5.9361 6.1181 6.1181 9.0687 9.0687 9.6378 9.6378 k = 0.1250 0.1250-0.0000 ( 1735 PWs) bands (ev): -23.5221 -23.5221 -9.9405 -9.9405 -7.8943 -7.8943 -7.8140 -7.8140 3.4995 3.4995 5.9084 5.9084 6.0660 6.0660 9.1935 9.1935 9.6966 9.6966 k = 0.1161 0.1161-0.0000 ( 1741 PWs) bands (ev): -23.5240 -23.5240 -9.9347 -9.9347 -7.8815 -7.8815 -7.8116 -7.8116 3.4425 3.4425 5.8819 5.8819 6.0172 6.0172 9.3167 9.3167 9.7560 9.7560 k = 0.1071 0.1071-0.0000 ( 1743 PWs) bands (ev): -23.5258 -23.5258 -9.9293 -9.9293 -7.8693 -7.8693 -7.8093 -7.8093 3.3889 3.3889 5.8567 5.8567 5.9717 5.9717 9.4373 9.4373 9.8154 9.8154 k = 0.0982 0.0982-0.0000 ( 1737 PWs) bands (ev): -23.5275 -23.5275 -9.9243 -9.9243 -7.8579 -7.8579 -7.8071 -7.8071 3.3389 3.3389 5.8332 5.8332 5.9295 5.9295 9.5539 9.5539 9.8744 9.8744 k = 0.0893 0.0893-0.0000 ( 1737 PWs) bands (ev): -23.5290 -23.5290 -9.9197 -9.9197 -7.8473 -7.8473 -7.8051 -7.8051 3.2927 3.2927 5.8113 5.8113 5.8907 5.8907 9.6654 9.6654 9.9324 9.9324 k = 0.0804 0.0804-0.0000 ( 1741 PWs) bands (ev): -23.5304 -23.5304 -9.9155 -9.9155 -7.8376 -7.8376 -7.8031 -7.8031 3.2505 3.2505 5.7912 5.7912 5.8555 5.8555 9.7705 9.7705 9.9887 9.9887 k = 0.0714 0.0714-0.0000 ( 1745 PWs) bands (ev): -23.5317 -23.5317 -9.9117 -9.9117 -7.8288 -7.8288 -7.8014 -7.8014 3.2123 3.2123 5.7730 5.7730 5.8237 5.8237 9.8678 9.8678 10.0422 10.0422 k = 0.0625 0.0625-0.0000 ( 1749 PWs) bands (ev): -23.5328 -23.5328 -9.9083 -9.9083 -7.8209 -7.8209 -7.7998 -7.7998 3.1783 3.1783 5.7568 5.7568 5.7956 5.7956 9.9561 9.9561 10.0917 10.0917 k = 0.0536 0.0536-0.0000 ( 1751 PWs) bands (ev): -23.5338 -23.5338 -9.9053 -9.9053 -7.8139 -7.8139 -7.7984 -7.7984 3.1487 3.1487 5.7427 5.7427 5.7712 5.7712 10.0341 10.0341 10.1359 10.1359 k = 0.0446 0.0446-0.0000 ( 1747 PWs) bands (ev): -23.5346 -23.5346 -9.9028 -9.9028 -7.8080 -7.8080 -7.7972 -7.7972 3.1234 3.1234 5.7306 5.7306 5.7504 5.7504 10.1008 10.1008 10.1734 10.1734 k = 0.0357 0.0357-0.0000 ( 1743 PWs) bands (ev): -23.5353 -23.5353 -9.9007 -9.9007 -7.8031 -7.8031 -7.7962 -7.7962 3.1026 3.1026 5.7207 5.7207 5.7334 5.7334 10.1557 10.1557 10.2034 10.2034 k = 0.0268 0.0268-0.0000 ( 1743 PWs) bands (ev): -23.5359 -23.5359 -9.8991 -9.8991 -7.7993 -7.7993 -7.7954 -7.7954 3.0864 3.0864 5.7130 5.7130 5.7201 5.7201 10.1984 10.1984 10.2258 10.2258 k = 0.0179 0.0179-0.0000 ( 1743 PWs) bands (ev): -23.5363 -23.5363 -9.8979 -9.8979 -7.7965 -7.7965 -7.7948 -7.7948 3.0747 3.0747 5.7074 5.7074 5.7106 5.7106 10.2288 10.2288 10.2413 10.2413 k = 0.0089 0.0089-0.0000 ( 1743 PWs) bands (ev): -23.5365 -23.5365 -9.8972 -9.8972 -7.7949 -7.7949 -7.7944 -7.7944 3.0677 3.0677 5.7041 5.7041 5.7049 5.7049 10.2471 10.2471 10.2502 10.2502 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -23.5366 -23.5366 -9.8970 -9.8970 -7.7943 -7.7943 -7.7943 -7.7943 3.0654 3.0654 5.7030 5.7030 5.7030 5.7030 10.2532 10.2532 10.2532 10.2532 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -23.5366 -23.5366 -9.8970 -9.8970 -7.7943 -7.7943 -7.7943 -7.7943 3.0654 3.0654 5.7030 5.7030 5.7030 5.7030 10.2532 10.2532 10.2532 10.2532 k = 0.0074 0.0074 0.0074 ( 1743 PWs) bands (ev): -23.5365 -23.5365 -9.8972 -9.8972 -7.7947 -7.7947 -7.7946 -7.7946 3.0678 3.0678 5.7045 5.7045 5.7046 5.7046 10.2475 10.2475 10.2497 10.2497 k = 0.0147 0.0147 0.0147 ( 1743 PWs) bands (ev): -23.5363 -23.5363 -9.8979 -9.8979 -7.7958 -7.7958 -7.7956 -7.7956 3.0749 3.0749 5.7089 5.7089 5.7093 5.7093 10.2304 10.2304 10.2393 10.2393 k = 0.0221 0.0221 0.0221 ( 1743 PWs) bands (ev): -23.5359 -23.5359 -9.8991 -9.8991 -7.7976 -7.7976 -7.7971 -7.7971 3.0868 3.0868 5.7163 5.7163 5.7173 5.7173 10.2019 10.2019 10.2220 10.2220 k = 0.0294 0.0294 0.0294 ( 1743 PWs) bands (ev): -23.5353 -23.5353 -9.9007 -9.9007 -7.8002 -7.8002 -7.7993 -7.7993 3.1033 3.1033 5.7266 5.7266 5.7284 5.7284 10.1623 10.1623 10.1979 10.1979 k = 0.0368 0.0368 0.0368 ( 1749 PWs) bands (ev): -23.5346 -23.5346 -9.9029 -9.9029 -7.8035 -7.8035 -7.8020 -7.8020 3.1245 3.1245 5.7399 5.7399 5.7426 5.7426 10.1119 10.1119 10.1672 10.1672 k = 0.0441 0.0441 0.0441 ( 1749 PWs) bands (ev): -23.5337 -23.5337 -9.9054 -9.9054 -7.8074 -7.8074 -7.8054 -7.8054 3.1504 3.1504 5.7560 5.7560 5.7599 5.7599 10.0514 10.0514 10.1299 10.1299 k = 0.0515 0.0515 0.0515 ( 1749 PWs) bands (ev): -23.5327 -23.5327 -9.9084 -9.9084 -7.8121 -7.8121 -7.8094 -7.8094 3.1807 3.1807 5.7751 5.7751 5.7804 5.7804 9.9820 9.9820 10.0863 10.0863 k = 0.0588 0.0588 0.0588 ( 1749 PWs) bands (ev): -23.5316 -23.5316 -9.9119 -9.9119 -7.8174 -7.8174 -7.8139 -7.8139 3.2156 3.2156 5.7970 5.7970 5.8039 5.8039 9.9047 9.9047 10.0367 10.0367 k = 0.0662 0.0662 0.0662 ( 1743 PWs) bands (ev): -23.5303 -23.5303 -9.9157 -9.9157 -7.8233 -7.8233 -7.8190 -7.8190 3.2549 3.2549 5.8218 5.8218 5.8305 5.8305 9.8208 9.8208 9.9813 9.9813 k = 0.0735 0.0735 0.0735 ( 1746 PWs) bands (ev): -23.5288 -23.5288 -9.9200 -9.9200 -7.8299 -7.8299 -7.8246 -7.8246 3.2985 3.2985 5.8494 5.8494 5.8600 5.8600 9.7315 9.7315 9.9204 9.9204 k = 0.0809 0.0809 0.0809 ( 1737 PWs) bands (ev): -23.5272 -23.5272 -9.9247 -9.9247 -7.8370 -7.8370 -7.8307 -7.8307 3.3463 3.3463 5.8797 5.8797 5.8924 5.8924 9.6380 9.6380 9.8543 9.8543 k = 0.0882 0.0882 0.0882 ( 1740 PWs) bands (ev): -23.5255 -23.5255 -9.9298 -9.9298 -7.8447 -7.8447 -7.8374 -7.8374 3.3981 3.3981 5.9128 5.9128 5.9278 5.9278 9.5413 9.5413 9.7834 9.7834 k = 0.0956 0.0956 0.0956 ( 1740 PWs) bands (ev): -23.5236 -23.5236 -9.9352 -9.9352 -7.8529 -7.8529 -7.8445 -7.8445 3.4539 3.4539 5.9486 5.9486 5.9659 5.9659 9.4426 9.4426 9.7082 9.7082 k = 0.1029 0.1029 0.1029 ( 1722 PWs) bands (ev): -23.5216 -23.5216 -9.9410 -9.9410 -7.8615 -7.8615 -7.8521 -7.8521 3.5135 3.5135 5.9869 5.9869 6.0068 6.0068 9.3427 9.3427 9.6289 9.6289 k = 0.1103 0.1103 0.1103 ( 1728 PWs) bands (ev): -23.5195 -23.5195 -9.9471 -9.9471 -7.8707 -7.8707 -7.8602 -7.8602 3.5768 3.5768 6.0279 6.0279 6.0504 6.0504 9.2424 9.2424 9.5461 9.5461 k = 0.1176 0.1176 0.1176 ( 1728 PWs) bands (ev): -23.5173 -23.5173 -9.9535 -9.9535 -7.8803 -7.8803 -7.8687 -7.8687 3.6434 3.6434 6.0713 6.0713 6.0965 6.0965 9.1426 9.1426 9.4601 9.4601 k = 0.1250 0.1250 0.1250 ( 1716 PWs) bands (ev): -23.5149 -23.5149 -9.9602 -9.9602 -7.8902 -7.8902 -7.8775 -7.8775 3.7133 3.7133 6.1171 6.1171 6.1451 6.1451 9.0440 9.0440 9.3716 9.3716 k = 0.1324 0.1324 0.1324 ( 1716 PWs) bands (ev): -23.5124 -23.5124 -9.9672 -9.9672 -7.9005 -7.9005 -7.8867 -7.8867 3.7862 3.7862 6.1651 6.1651 6.1959 6.1959 8.9472 8.9472 9.2808 9.2808 k = 0.1397 0.1397 0.1397 ( 1722 PWs) bands (ev): -23.5099 -23.5099 -9.9745 -9.9745 -7.9111 -7.9111 -7.8963 -7.8963 3.8618 3.8618 6.2154 6.2154 6.2490 6.2490 8.8528 8.8528 9.1884 9.1884 k = 0.1471 0.1471 0.1471 ( 1722 PWs) bands (ev): -23.5072 -23.5072 -9.9819 -9.9819 -7.9220 -7.9220 -7.9062 -7.9062 3.9399 3.9399 6.2677 6.2677 6.3040 6.3040 8.7615 8.7615 9.0948 9.0948 k = 0.1544 0.1544 0.1544 ( 1725 PWs) bands (ev): -23.5044 -23.5044 -9.9896 -9.9896 -7.9331 -7.9331 -7.9164 -7.9164 4.0202 4.0202 6.3218 6.3218 6.3608 6.3608 8.6737 8.6737 9.0006 9.0006 k = 0.1618 0.1618 0.1618 ( 1719 PWs) bands (ev): -23.5016 -23.5016 -9.9975 -9.9975 -7.9445 -7.9445 -7.9269 -7.9269 4.1023 4.1023 6.3775 6.3775 6.4192 6.4192 8.5902 8.5902 8.9063 8.9064 k = 0.1691 0.1691 0.1691 ( 1719 PWs) bands (ev): -23.4987 -23.4987 -10.0056 -10.0056 -7.9560 -7.9560 -7.9375 -7.9375 4.1858 4.1858 6.4347 6.4347 6.4786 6.4786 8.5113 8.5113 8.8126 8.8126 k = 0.1765 0.1765 0.1765 ( 1719 PWs) bands (ev): -23.4957 -23.4957 -10.0138 -10.0138 -7.9676 -7.9676 -7.9484 -7.9484 4.2703 4.2703 6.4929 6.4929 6.5389 6.5389 8.4376 8.4376 8.7201 8.7202 k = 0.1838 0.1838 0.1838 ( 1725 PWs) bands (ev): -23.4926 -23.4926 -10.0221 -10.0221 -7.9793 -7.9793 -7.9595 -7.9595 4.3553 4.3553 6.5517 6.5517 6.5994 6.5994 8.3696 8.3696 8.6297 8.6297 k = 0.1912 0.1912 0.1912 ( 1728 PWs) bands (ev): -23.4895 -23.4895 -10.0305 -10.0305 -7.9912 -7.9912 -7.9707 -7.9707 4.4404 4.4404 6.6107 6.6107 6.6594 6.6594 8.3077 8.3077 8.5422 8.5422 k = 0.1985 0.1985 0.1985 ( 1728 PWs) bands (ev): -23.4863 -23.4863 -10.0390 -10.0390 -8.0030 -8.0030 -7.9821 -7.9821 4.5250 4.5250 6.6690 6.6690 6.7182 6.7182 8.2524 8.2524 8.4587 8.4587 k = 0.2059 0.2059 0.2059 ( 1728 PWs) bands (ev): -23.4830 -23.4830 -10.0476 -10.0476 -8.0148 -8.0148 -7.9935 -7.9935 4.6085 4.6085 6.7258 6.7258 6.7744 6.7744 8.2037 8.2037 8.3806 8.3818 k = 0.2132 0.2132 0.2132 ( 1716 PWs) bands (ev): -23.4798 -23.4798 -10.0562 -10.0562 -8.0267 -8.0267 -8.0050 -8.0050 4.6902 4.6902 6.7799 6.7799 6.8267 6.8267 8.1613 8.1613 8.3095 8.3095 k = 0.2206 0.2206 0.2206 ( 1722 PWs) bands (ev): -23.4765 -23.4765 -10.0648 -10.0648 -8.0384 -8.0384 -8.0166 -8.0166 4.7696 4.7696 6.8297 6.8297 6.8732 6.8732 8.1239 8.1239 8.2476 8.2476 k = 0.2279 0.2279 0.2279 ( 1716 PWs) bands (ev): -23.4731 -23.4731 -10.0734 -10.0734 -8.0501 -8.0501 -8.0281 -8.0281 4.8459 4.8459 6.8732 6.8732 6.9116 6.9116 8.0895 8.0895 8.1971 8.1971 k = 0.2353 0.2353 0.2353 ( 1722 PWs) bands (ev): -23.4698 -23.4698 -10.0821 -10.0821 -8.0617 -8.0617 -8.0397 -8.0397 4.9186 4.9186 6.9081 6.9081 6.9395 6.9395 8.0578 8.0578 8.1606 8.1606 k = 0.2426 0.2426 0.2426 ( 1722 PWs) bands (ev): -23.4664 -23.4664 -10.0906 -10.0906 -8.0732 -8.0732 -8.0512 -8.0512 4.9871 4.9871 6.9318 6.9318 6.9547 6.9547 8.0327 8.0327 8.1406 8.1406 k = 0.2500 0.2500 0.2500 ( 1722 PWs) bands (ev): -23.4630 -23.4630 -10.0992 -10.0992 -8.0845 -8.0845 -8.0627 -8.0627 5.0507 5.0507 6.9423 6.9423 6.9556 6.9556 8.0196 8.0196 8.1386 8.1386 k = 0.2574 0.2574 0.2574 ( 1713 PWs) bands (ev): -23.4597 -23.4597 -10.1076 -10.1076 -8.0956 -8.0956 -8.0741 -8.0741 5.1093 5.1093 6.9381 6.9381 6.9421 6.9421 8.0218 8.0218 8.1549 8.1549 k = 0.2647 0.2647 0.2647 ( 1713 PWs) bands (ev): -23.4563 -23.4563 -10.1160 -10.1160 -8.1065 -8.1065 -8.0853 -8.0853 5.1624 5.1624 6.9153 6.9153 6.9197 6.9197 8.0405 8.0405 8.1885 8.1885 k = 0.2721 0.2721 0.2721 ( 1707 PWs) bands (ev): -23.4530 -23.4530 -10.1243 -10.1243 -8.1173 -8.1173 -8.0965 -8.0965 5.2099 5.2099 6.8771 6.8771 6.8885 6.8885 8.0749 8.0749 8.2375 8.2376 k = 0.2794 0.2794 0.2794 ( 1713 PWs) bands (ev): -23.4496 -23.4496 -10.1324 -10.1324 -8.1278 -8.1278 -8.1075 -8.1075 5.2520 5.2520 6.8301 6.8301 6.8468 6.8468 8.1233 8.1233 8.2995 8.2995 k = 0.2868 0.2868 0.2868 ( 1707 PWs) bands (ev): -23.4463 -23.4463 -10.1404 -10.1404 -8.1380 -8.1380 -8.1183 -8.1183 5.2888 5.2888 6.7764 6.7764 6.7971 6.7971 8.1838 8.1838 8.3723 8.3724 k = 0.2941 0.2941 0.2941 ( 1709 PWs) bands (ev): -23.4431 -23.4431 -10.1483 -10.1483 -8.1480 -8.1480 -8.1289 -8.1289 5.3207 5.3207 6.7182 6.7182 6.7419 6.7419 8.2543 8.2543 8.4539 8.4539 k = 0.3015 0.3015 0.3015 ( 1721 PWs) bands (ev): -23.4399 -23.4399 -10.1560 -10.1560 -8.1577 -8.1577 -8.1394 -8.1394 5.3482 5.3482 6.6570 6.6570 6.6829 6.6829 8.3333 8.3333 8.5428 8.5428 k = 0.3088 0.3088 0.3088 ( 1715 PWs) bands (ev): -23.4368 -23.4368 -10.1635 -10.1635 -8.1672 -8.1672 -8.1496 -8.1496 5.3717 5.3717 6.5942 6.5942 6.6216 6.6216 8.4196 8.4196 8.6377 8.6377 k = 0.3162 0.3162 0.3162 ( 1715 PWs) bands (ev): -23.4337 -23.4337 -10.1708 -10.1708 -8.1763 -8.1763 -8.1595 -8.1595 5.3918 5.3918 6.5305 6.5305 6.5592 6.5592 8.5120 8.5120 8.7378 8.7378 k = 0.3235 0.3235 0.3235 ( 1709 PWs) bands (ev): -23.4306 -23.4306 -10.1779 -10.1779 -8.1852 -8.1852 -8.1692 -8.1692 5.4091 5.4091 6.4669 6.4669 6.4966 6.4966 8.6097 8.6097 8.8422 8.8422 k = 0.3309 0.3309 0.3309 ( 1709 PWs) bands (ev): -23.4277 -23.4277 -10.1848 -10.1848 -8.1937 -8.1937 -8.1786 -8.1786 5.4241 5.4241 6.4040 6.4040 6.4344 6.4344 8.7119 8.7119 8.9504 8.9504 k = 0.3382 0.3382 0.3382 ( 1709 PWs) bands (ev): -23.4248 -23.4248 -10.1915 -10.1915 -8.2019 -8.2019 -8.1877 -8.1877 5.4372 5.4372 6.3420 6.3420 6.3732 6.3732 8.8180 8.8180 9.0620 9.0620 k = 0.3456 0.3456 0.3456 ( 1709 PWs) bands (ev): -23.4220 -23.4220 -10.1980 -10.1980 -8.2097 -8.2097 -8.1965 -8.1965 5.4491 5.4491 6.2816 6.2816 6.3133 6.3133 8.9276 8.9276 9.1766 9.1766 k = 0.3529 0.3529 0.3529 ( 1709 PWs) bands (ev): -23.4193 -23.4193 -10.2042 -10.2042 -8.2173 -8.2173 -8.2049 -8.2049 5.4599 5.4599 6.2228 6.2228 6.2551 6.2551 9.0401 9.0401 9.2939 9.2939 k = 0.3603 0.3603 0.3603 ( 1715 PWs) bands (ev): -23.4167 -23.4167 -10.2101 -10.2101 -8.2244 -8.2244 -8.2131 -8.2131 5.4701 5.4701 6.1660 6.1660 6.1988 6.1988 9.1554 9.1554 9.4137 9.4137 k = 0.3676 0.3676 0.3676 ( 1715 PWs) bands (ev): -23.4142 -23.4142 -10.2158 -10.2158 -8.2313 -8.2313 -8.2209 -8.2209 5.4800 5.4800 6.1114 6.1114 6.1446 6.1446 9.2730 9.2730 9.5358 9.5358 k = 0.3750 0.3750 0.3750 ( 1721 PWs) bands (ev): -23.4118 -23.4118 -10.2213 -10.2213 -8.2378 -8.2378 -8.2283 -8.2283 5.4897 5.4897 6.0591 6.0591 6.0928 6.0928 9.3928 9.3928 9.6600 9.6600 k = 0.3824 0.3824 0.3824 ( 1718 PWs) bands (ev): -23.4095 -23.4095 -10.2264 -10.2264 -8.2439 -8.2439 -8.2353 -8.2353 5.4994 5.4994 6.0093 6.0093 6.0434 6.0434 9.5145 9.5145 9.7861 9.7861 k = 0.3897 0.3897 0.3897 ( 1718 PWs) bands (ev): -23.4073 -23.4073 -10.2313 -10.2313 -8.2497 -8.2497 -8.2420 -8.2420 5.5092 5.5092 5.9621 5.9621 5.9966 5.9966 9.6379 9.6379 9.9141 9.9141 k = 0.3971 0.3971 0.3971 ( 1712 PWs) bands (ev): -23.4052 -23.4052 -10.2359 -10.2359 -8.2551 -8.2551 -8.2483 -8.2483 5.5191 5.5191 5.9175 5.9175 5.9525 5.9525 9.7630 9.7630 10.0438 10.0438 k = 0.4044 0.4044 0.4044 ( 1715 PWs) bands (ev): -23.4033 -23.4033 -10.2402 -10.2402 -8.2601 -8.2601 -8.2542 -8.2542 5.5291 5.5291 5.8758 5.8758 5.9112 5.9112 9.8894 9.8894 10.1750 10.1750 k = 0.4118 0.4118 0.4118 ( 1706 PWs) bands (ev): -23.4014 -23.4014 -10.2442 -10.2442 -8.2648 -8.2648 -8.2596 -8.2596 5.5393 5.5393 5.8369 5.8369 5.8728 5.8728 10.0170 10.0170 10.0911 10.0911 k = 0.4191 0.4191 0.4191 ( 1712 PWs) bands (ev): -23.3998 -23.3998 -10.2479 -10.2479 -8.2691 -8.2691 -8.2647 -8.2647 5.5494 5.5494 5.8009 5.8009 5.8374 5.8374 9.9904 9.9904 10.1461 10.1461 k = 0.4265 0.4265 0.4265 ( 1712 PWs) bands (ev): -23.3982 -23.3982 -10.2513 -10.2513 -8.2730 -8.2730 -8.2693 -8.2693 5.5593 5.5593 5.7678 5.7678 5.8049 5.8049 9.8971 9.8971 10.2756 10.2756 k = 0.4338 0.4338 0.4338 ( 1706 PWs) bands (ev): -23.3968 -23.3968 -10.2544 -10.2544 -8.2765 -8.2765 -8.2736 -8.2736 5.5689 5.5689 5.7378 5.7378 5.7756 5.7756 9.8113 9.8113 10.4058 10.4058 k = 0.4412 0.4412 0.4412 ( 1706 PWs) bands (ev): -23.3955 -23.3955 -10.2571 -10.2571 -8.2797 -8.2797 -8.2774 -8.2774 5.5780 5.5780 5.7108 5.7108 5.7494 5.7494 9.7333 9.7333 10.5362 10.5362 k = 0.4485 0.4485 0.4485 ( 1706 PWs) bands (ev): -23.3944 -23.3944 -10.2596 -10.2596 -8.2825 -8.2825 -8.2807 -8.2807 5.5864 5.5864 5.6870 5.6870 5.7266 5.7266 9.6635 9.6635 10.6664 10.6664 k = 0.4559 0.4559 0.4559 ( 1706 PWs) bands (ev): -23.3934 -23.3934 -10.2617 -10.2617 -8.2850 -8.2850 -8.2836 -8.2836 5.5937 5.5937 5.6662 5.6662 5.7071 5.7071 9.6023 9.6023 10.7957 10.7957 k = 0.4632 0.4632 0.4632 ( 1712 PWs) bands (ev): -23.3926 -23.3926 -10.2635 -10.2635 -8.2870 -8.2870 -8.2861 -8.2861 5.5997 5.5997 5.6486 5.6486 5.6912 5.6912 9.5499 9.5499 10.9230 10.9230 k = 0.4706 0.4706 0.4706 ( 1718 PWs) bands (ev): -23.3919 -23.3919 -10.2650 -10.2650 -8.2887 -8.2887 -8.2881 -8.2881 5.6041 5.6041 5.6342 5.6342 5.6789 5.6789 9.5066 9.5066 11.0466 11.0466 k = 0.4779 0.4779 0.4779 ( 1724 PWs) bands (ev): -23.3914 -23.3914 -10.2661 -10.2661 -8.2901 -8.2901 -8.2897 -8.2897 5.6068 5.6068 5.6230 5.6230 5.6702 5.6702 9.4727 9.4727 11.1632 11.1632 k = 0.4853 0.4853 0.4853 ( 1736 PWs) bands (ev): -23.3910 -23.3910 -10.2670 -10.2670 -8.2910 -8.2910 -8.2908 -8.2908 5.6081 5.6081 5.6149 5.6149 5.6648 5.6648 9.4484 9.4484 11.2664 11.2664 k = 0.4926 0.4926 0.4926 ( 1736 PWs) bands (ev): -23.3908 -23.3908 -10.2674 -10.2674 -8.2916 -8.2916 -8.2915 -8.2915 5.6085 5.6085 5.6101 5.6101 5.6619 5.6619 9.4337 9.4337 11.3434 11.3434 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -23.3907 -23.3907 -10.2676 -10.2676 -8.2917 -8.2917 -8.2917 -8.2917 5.6085 5.6085 5.6085 5.6085 5.6611 5.6611 9.4288 9.4288 11.3733 11.3733 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -23.3907 -23.3907 -10.2676 -10.2676 -8.2917 -8.2917 -8.2917 -8.2917 5.6085 5.6085 5.6085 5.6085 5.6611 5.6611 9.4288 9.4288 11.3733 11.3733 k = 0.4911 0.5000 0.4911 ( 1736 PWs) bands (ev): -23.3908 -23.3908 -10.2674 -10.2674 -8.2917 -8.2917 -8.2914 -8.2914 5.6083 5.6083 5.6103 5.6103 5.6619 5.6619 9.4336 9.4336 11.3434 11.3434 k = 0.4821 0.5000 0.4821 ( 1736 PWs) bands (ev): -23.3910 -23.3910 -10.2670 -10.2670 -8.2916 -8.2916 -8.2902 -8.2902 5.6072 5.6072 5.6155 5.6155 5.6649 5.6649 9.4480 9.4480 11.2635 11.2635 k = 0.4732 0.5000 0.4732 ( 1724 PWs) bands (ev): -23.3914 -23.3914 -10.2662 -10.2662 -8.2915 -8.2915 -8.2883 -8.2883 5.6046 5.6046 5.6239 5.6239 5.6711 5.6711 9.4720 9.4720 11.1516 11.1516 k = 0.4643 0.5000 0.4643 ( 1718 PWs) bands (ev): -23.3919 -23.3919 -10.2650 -10.2650 -8.2913 -8.2913 -8.2857 -8.2857 5.5999 5.5999 5.6350 5.6350 5.6817 5.6817 9.5053 9.5053 11.0212 11.0212 k = 0.4554 0.5000 0.4554 ( 1712 PWs) bands (ev): -23.3926 -23.3926 -10.2636 -10.2636 -8.2910 -8.2910 -8.2823 -8.2823 5.5928 5.5928 5.6485 5.6485 5.6974 5.6974 9.5477 9.5477 10.8805 10.8805 k = 0.4464 0.5000 0.4464 ( 1712 PWs) bands (ev): -23.3934 -23.3934 -10.2618 -10.2618 -8.2907 -8.2907 -8.2781 -8.2781 5.5835 5.5835 5.6639 5.6639 5.7184 5.7184 9.5991 9.5991 10.7342 10.7342 k = 0.4375 0.5000 0.4375 ( 1704 PWs) bands (ev): -23.3943 -23.3943 -10.2598 -10.2598 -8.2903 -8.2903 -8.2733 -8.2733 5.5726 5.5726 5.6814 5.6814 5.7446 5.7446 9.6591 9.6591 10.5851 10.5851 k = 0.4286 0.5000 0.4286 ( 1704 PWs) bands (ev): -23.3954 -23.3954 -10.2574 -10.2574 -8.2899 -8.2899 -8.2677 -8.2677 5.5603 5.5603 5.7008 5.7008 5.7757 5.7757 9.7275 9.7275 10.4347 10.4347 k = 0.4196 0.5000 0.4196 ( 1704 PWs) bands (ev): -23.3966 -23.3966 -10.2548 -10.2548 -8.2894 -8.2894 -8.2614 -8.2614 5.5470 5.5470 5.7224 5.7224 5.8112 5.8112 9.8038 9.8038 10.2841 10.2841 k = 0.4107 0.5000 0.4107 ( 1704 PWs) bands (ev): -23.3980 -23.3980 -10.2519 -10.2519 -8.2888 -8.2888 -8.2543 -8.2543 5.5331 5.5331 5.7461 5.7461 5.8510 5.8510 9.8878 9.8878 10.1340 10.1340 k = 0.4018 0.5000 0.4018 ( 1716 PWs) bands (ev): -23.3995 -23.3995 -10.2487 -10.2487 -8.2881 -8.2881 -8.2466 -8.2466 5.5190 5.5190 5.7722 5.7722 5.8948 5.8948 9.9757 9.9757 9.9881 9.9881 k = 0.3929 0.5000 0.3929 ( 1712 PWs) bands (ev): -23.4011 -23.4011 -10.2453 -10.2453 -8.2873 -8.2873 -8.2383 -8.2383 5.5048 5.5048 5.8005 5.8005 5.9421 5.9421 9.8365 9.8365 10.0776 10.0776 k = 0.3839 0.5000 0.3839 ( 1720 PWs) bands (ev): -23.4029 -23.4029 -10.2416 -10.2416 -8.2864 -8.2864 -8.2292 -8.2292 5.4910 5.4910 5.8311 5.8311 5.9927 5.9927 9.6902 9.6902 10.0520 10.0520 k = 0.3750 0.5000 0.3750 ( 1716 PWs) bands (ev): -23.4047 -23.4047 -10.2377 -10.2377 -8.2855 -8.2855 -8.2196 -8.2196 5.4778 5.4778 5.8640 5.8640 6.0462 6.0462 9.5456 9.5456 9.8930 9.8930 k = 0.3661 0.5000 0.3661 ( 1716 PWs) bands (ev): -23.4067 -23.4067 -10.2336 -10.2336 -8.2844 -8.2844 -8.2093 -8.2093 5.4654 5.4654 5.8992 5.8992 6.1022 6.1022 9.4030 9.4030 9.7354 9.7354 k = 0.3571 0.5000 0.3571 ( 1714 PWs) bands (ev): -23.4087 -23.4087 -10.2293 -10.2293 -8.2832 -8.2832 -8.1984 -8.1984 5.4541 5.4541 5.9367 5.9367 6.1602 6.1602 9.2626 9.2626 9.5801 9.5801 k = 0.3482 0.5000 0.3482 ( 1710 PWs) bands (ev): -23.4108 -23.4108 -10.2248 -10.2248 -8.2819 -8.2819 -8.1870 -8.1870 5.4441 5.4441 5.9764 5.9764 6.2194 6.2194 9.1248 9.1248 9.4281 9.4281 k = 0.3393 0.5000 0.3393 ( 1718 PWs) bands (ev): -23.4131 -23.4131 -10.2202 -10.2202 -8.2805 -8.2805 -8.1750 -8.1750 5.4355 5.4355 6.0183 6.0183 6.2791 6.2791 8.9897 8.9897 9.2803 9.2803 k = 0.3304 0.5000 0.3304 ( 1718 PWs) bands (ev): -23.4154 -23.4154 -10.2154 -10.2154 -8.2789 -8.2789 -8.1624 -8.1624 5.4285 5.4285 6.0625 6.0625 6.3383 6.3383 8.8577 8.8577 9.1377 9.1377 k = 0.3214 0.5000 0.3214 ( 1714 PWs) bands (ev): -23.4178 -23.4178 -10.2104 -10.2104 -8.2772 -8.2772 -8.1494 -8.1494 5.4233 5.4233 6.1088 6.1088 6.3956 6.3956 8.7292 8.7292 9.0015 9.0015 k = 0.3125 0.5000 0.3125 ( 1714 PWs) bands (ev): -23.4202 -23.4202 -10.2054 -10.2054 -8.2754 -8.2754 -8.1360 -8.1360 5.4200 5.4200 6.1573 6.1573 6.4496 6.4496 8.6045 8.6045 8.8732 8.8732 k = 0.3036 0.5000 0.3036 ( 1714 PWs) bands (ev): -23.4228 -23.4228 -10.2002 -10.2002 -8.2735 -8.2735 -8.1221 -8.1221 5.4188 5.4188 6.2078 6.2078 6.4982 6.4982 8.4837 8.4837 8.7550 8.7550 k = 0.2946 0.5000 0.2946 ( 1714 PWs) bands (ev): -23.4253 -23.4253 -10.1950 -10.1950 -8.2714 -8.2714 -8.1079 -8.1079 5.4196 5.4196 6.2603 6.2603 6.5392 6.5392 8.3667 8.3667 8.6493 8.6493 k = 0.2857 0.5000 0.2857 ( 1714 PWs) bands (ev): -23.4279 -23.4279 -10.1898 -10.1898 -8.2692 -8.2692 -8.0932 -8.0932 5.4226 5.4226 6.3147 6.3147 6.5699 6.5699 8.2531 8.2531 8.5595 8.5595 k = 0.2768 0.5000 0.2768 ( 1710 PWs) bands (ev): -23.4305 -23.4305 -10.1844 -10.1844 -8.2668 -8.2668 -8.0783 -8.0783 5.4279 5.4279 6.3708 6.3708 6.5879 6.5879 8.1422 8.1422 8.4890 8.4890 k = 0.2679 0.5000 0.2679 ( 1714 PWs) bands (ev): -23.4332 -23.4332 -10.1791 -10.1791 -8.2643 -8.2643 -8.0631 -8.0631 5.4356 5.4356 6.4282 6.4282 6.5913 6.5913 8.0334 8.0334 8.4407 8.4407 k = 0.2589 0.5000 0.2589 ( 1710 PWs) bands (ev): -23.4359 -23.4359 -10.1738 -10.1738 -8.2617 -8.2617 -8.0477 -8.0477 5.4455 5.4455 6.4850 6.4850 6.5805 6.5805 7.9264 7.9264 8.4164 8.4164 k = 0.2500 0.5000 0.2500 ( 1710 PWs) bands (ev): -23.4386 -23.4386 -10.1685 -10.1685 -8.2589 -8.2589 -8.0321 -8.0321 5.4579 5.4579 6.5210 6.5210 6.5756 6.5756 7.8214 7.8214 8.4160 8.4160 k = 0.2411 0.5000 0.2411 ( 1712 PWs) bands (ev): -23.4413 -23.4413 -10.1632 -10.1632 -8.2561 -8.2561 -8.0164 -8.0164 5.4726 5.4726 6.4894 6.4894 6.6243 6.6243 7.7184 7.7184 8.4382 8.4382 k = 0.2321 0.5000 0.2321 ( 1716 PWs) bands (ev): -23.4440 -23.4440 -10.1580 -10.1580 -8.2531 -8.2531 -8.0006 -8.0006 5.4897 5.4897 6.4322 6.4322 6.6871 6.6871 7.6180 7.6180 8.4805 8.4805 k = 0.2232 0.5000 0.2232 ( 1712 PWs) bands (ev): -23.4466 -23.4466 -10.1528 -10.1528 -8.2500 -8.2500 -7.9847 -7.9847 5.5092 5.5092 6.3628 6.3628 6.7530 6.7530 7.5202 7.5202 8.5397 8.5397 k = 0.2143 0.5000 0.2143 ( 1708 PWs) bands (ev): -23.4493 -23.4493 -10.1478 -10.1478 -8.2468 -8.2468 -7.9689 -7.9689 5.5310 5.5310 6.2851 6.2851 6.8206 6.8206 7.4254 7.4254 8.6129 8.6129 k = 0.2054 0.5000 0.2054 ( 1720 PWs) bands (ev): -23.4519 -23.4519 -10.1428 -10.1428 -8.2435 -8.2435 -7.9531 -7.9531 5.5551 5.5551 6.2017 6.2017 6.8896 6.8896 7.3339 7.3339 8.6973 8.6973 k = 0.1964 0.5000 0.1964 ( 1720 PWs) bands (ev): -23.4544 -23.4544 -10.1380 -10.1380 -8.2402 -8.2402 -7.9375 -7.9375 5.5813 5.5813 6.1150 6.1150 6.9594 6.9594 7.2460 7.2460 8.7906 8.7906 k = 0.1875 0.5000 0.1875 ( 1724 PWs) bands (ev): -23.4570 -23.4570 -10.1333 -10.1333 -8.2368 -8.2368 -7.9220 -7.9220 5.6094 5.6094 6.0268 6.0268 7.0284 7.0284 7.1632 7.1632 8.8907 8.8907 k = 0.1786 0.5000 0.1786 ( 1734 PWs) bands (ev): -23.4594 -23.4594 -10.1287 -10.1287 -8.2334 -8.2334 -7.9068 -7.9068 5.6390 5.6390 5.9388 5.9388 7.0622 7.0622 7.1199 7.1199 8.9960 8.9960 k = 0.1696 0.5000 0.1696 ( 1734 PWs) bands (ev): -23.4618 -23.4618 -10.1243 -10.1243 -8.2299 -8.2299 -7.8918 -7.8918 5.6687 5.6687 5.8535 5.8535 6.9948 6.9948 7.1820 7.1820 9.1047 9.1047 k = 0.1607 0.5000 0.1607 ( 1734 PWs) bands (ev): -23.4641 -23.4641 -10.1201 -10.1201 -8.2265 -8.2265 -7.8772 -7.8772 5.6901 5.6901 5.7799 5.7799 6.9215 6.9215 7.2539 7.2539 9.2148 9.2148 k = 0.1518 0.5000 0.1518 ( 1726 PWs) bands (ev): -23.4664 -23.4664 -10.1161 -10.1161 -8.2230 -8.2230 -7.8630 -7.8630 5.6567 5.6567 5.7652 5.7652 6.8510 6.8510 7.3268 7.3268 9.2606 9.2606 k = 0.1429 0.5000 0.1429 ( 1728 PWs) bands (ev): -23.4685 -23.4685 -10.1122 -10.1122 -8.2196 -8.2196 -7.8492 -7.8492 5.5835 5.5835 5.7948 5.7948 6.7839 6.7839 7.3999 7.3999 9.1681 9.1681 k = 0.1339 0.5000 0.1339 ( 1724 PWs) bands (ev): -23.4706 -23.4706 -10.1085 -10.1085 -8.2163 -8.2163 -7.8359 -7.8359 5.5074 5.5074 5.8320 5.8320 6.7205 6.7205 7.4725 7.4725 9.0740 9.0740 k = 0.1250 0.5000 0.1250 ( 1724 PWs) bands (ev): -23.4725 -23.4725 -10.1051 -10.1051 -8.2131 -8.2131 -7.8232 -7.8232 5.4336 5.4336 5.8718 5.8718 6.6609 6.6609 7.5444 7.5444 8.9813 8.9813 k = 0.1161 0.5000 0.1161 ( 1724 PWs) bands (ev): -23.4744 -23.4744 -10.1018 -10.1018 -8.2099 -8.2099 -7.8112 -7.8112 5.3633 5.3633 5.9130 5.9130 6.6051 6.6051 7.6151 7.6151 8.8908 8.8908 k = 0.1071 0.5000 0.1071 ( 1720 PWs) bands (ev): -23.4761 -23.4761 -10.0988 -10.0988 -8.2069 -8.2069 -7.7997 -7.7997 5.2971 5.2971 5.9551 5.9551 6.5533 6.5533 7.6841 7.6841 8.8029 8.8029 k = 0.0982 0.5000 0.0982 ( 1728 PWs) bands (ev): -23.4777 -23.4777 -10.0960 -10.0960 -8.2041 -8.2041 -7.7890 -7.7890 5.2354 5.2354 5.9976 5.9976 6.5054 6.5054 7.7510 7.7510 8.7180 8.7180 k = 0.0893 0.5000 0.0893 ( 1728 PWs) bands (ev): -23.4792 -23.4792 -10.0934 -10.0934 -8.2014 -8.2014 -7.7791 -7.7791 5.1784 5.1784 6.0399 6.0399 6.4615 6.4615 7.8151 7.8151 8.6368 8.6368 k = 0.0804 0.5000 0.0804 ( 1716 PWs) bands (ev): -23.4806 -23.4806 -10.0911 -10.0911 -8.1989 -8.1989 -7.7699 -7.7699 5.1262 5.1262 6.0816 6.0816 6.4217 6.4217 7.8760 7.8760 8.5599 8.5599 k = 0.0714 0.5000 0.0714 ( 1716 PWs) bands (ev): -23.4818 -23.4818 -10.0890 -10.0890 -8.1966 -8.1966 -7.7616 -7.7616 5.0792 5.0792 6.1220 6.1220 6.3860 6.3860 7.9329 7.9329 8.4878 8.4878 k = 0.0625 0.5000 0.0625 ( 1712 PWs) bands (ev): -23.4829 -23.4829 -10.0872 -10.0872 -8.1945 -8.1945 -7.7542 -7.7542 5.0374 5.0374 6.1604 6.1604 6.3545 6.3545 7.9851 7.9851 8.4215 8.4215 k = 0.0536 0.5000 0.0536 ( 1716 PWs) bands (ev): -23.4839 -23.4839 -10.0855 -10.0855 -8.1927 -8.1927 -7.7477 -7.7477 5.0009 5.0009 6.1962 6.1962 6.3271 6.3271 8.0318 8.0318 8.3617 8.3617 k = 0.0446 0.5000 0.0446 ( 1718 PWs) bands (ev): -23.4847 -23.4847 -10.0842 -10.0842 -8.1911 -8.1911 -7.7422 -7.7422 4.9699 4.9699 6.2283 6.2283 6.3041 6.3041 8.0723 8.0723 8.3096 8.3096 k = 0.0357 0.5000 0.0357 ( 1718 PWs) bands (ev): -23.4854 -23.4854 -10.0831 -10.0831 -8.1898 -8.1898 -7.7376 -7.7376 4.9444 4.9444 6.2556 6.2556 6.2858 6.2858 8.1053 8.1053 8.2665 8.2665 k = 0.0268 0.5000 0.0268 ( 1718 PWs) bands (ev): -23.4859 -23.4859 -10.0822 -10.0822 -8.1887 -8.1887 -7.7340 -7.7340 4.9245 4.9245 6.2668 6.2668 6.2827 6.2827 8.1294 8.1294 8.2342 8.2342 k = 0.0179 0.5000 0.0179 ( 1710 PWs) bands (ev): -23.4863 -23.4863 -10.0816 -10.0816 -8.1880 -8.1880 -7.7314 -7.7314 4.9103 4.9103 6.2581 6.2581 6.2978 6.2978 8.1425 8.1425 8.2149 8.2149 k = 0.0089 0.5000 0.0089 ( 1710 PWs) bands (ev): -23.4865 -23.4865 -10.0812 -10.0812 -8.1876 -8.1876 -7.7299 -7.7299 4.9017 4.9017 6.2520 6.2520 6.3079 6.3079 8.1454 8.1454 8.2081 8.2081 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -23.4866 -23.4866 -10.0811 -10.0811 -8.1874 -8.1874 -7.7294 -7.7294 4.8989 4.8989 6.2499 6.2499 6.3114 6.3114 8.1451 8.1451 8.2072 8.2072 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -23.4380 -23.4380 -10.1910 -10.1910 -8.3836 -8.3836 -7.8731 -7.8731 4.7117 4.7117 6.2791 6.2791 8.5848 8.5848 8.6095 8.6095 8.6766 8.6766 k = 0.5000 0.5000 0.0125 ( 1692 PWs) bands (ev): -23.4379 -23.4379 -10.1911 -10.1911 -8.3835 -8.3835 -7.8738 -7.8738 4.7127 4.7127 6.2835 6.2835 8.4727 8.4727 8.6207 8.6207 8.7219 8.7219 k = 0.5000 0.5000 0.0250 ( 1700 PWs) bands (ev): -23.4377 -23.4377 -10.1913 -10.1913 -8.3831 -8.3831 -7.8761 -7.8761 4.7158 4.7158 6.2968 6.2968 8.3498 8.3498 8.5116 8.5116 8.8457 8.8457 k = 0.5000 0.5000 0.0375 ( 1708 PWs) bands (ev): -23.4374 -23.4374 -10.1917 -10.1917 -8.3824 -8.3824 -7.8798 -7.8798 4.7209 4.7209 6.3189 6.3189 8.2274 8.2274 8.3902 8.3902 8.9696 8.9696 k = 0.5000 0.5000 0.0500 ( 1708 PWs) bands (ev): -23.4369 -23.4369 -10.1923 -10.1923 -8.3814 -8.3814 -7.8850 -7.8850 4.7281 4.7281 6.3498 6.3498 8.1060 8.1060 8.2657 8.2657 9.0931 9.0931 k = 0.5000 0.5000 0.0625 ( 1700 PWs) bands (ev): -23.4362 -23.4362 -10.1930 -10.1930 -8.3802 -8.3802 -7.8915 -7.8915 4.7373 4.7373 6.3894 6.3894 7.9858 7.9858 8.1408 8.1408 9.2159 9.2160 k = 0.5000 0.5000 0.0750 ( 1700 PWs) bands (ev): -23.4355 -23.4355 -10.1939 -10.1939 -8.3787 -8.3787 -7.8995 -7.8995 4.7484 4.7484 6.4377 6.4377 7.8670 7.8670 8.0166 8.0166 9.3378 9.3378 k = 0.5000 0.5000 0.0875 ( 1700 PWs) bands (ev): -23.4346 -23.4346 -10.1950 -10.1950 -8.3770 -8.3770 -7.9086 -7.9086 4.7616 4.7616 6.4945 6.4945 7.7498 7.7498 7.8937 7.8937 9.4584 9.4584 k = 0.5000 0.5000 0.1000 ( 1700 PWs) bands (ev): -23.4335 -23.4335 -10.1962 -10.1962 -8.3750 -8.3750 -7.9190 -7.9190 4.7767 4.7767 6.5598 6.5598 7.6344 7.6344 7.7725 7.7725 9.5774 9.5775 k = 0.5000 0.5000 0.1125 ( 1708 PWs) bands (ev): -23.4324 -23.4324 -10.1976 -10.1976 -8.3728 -8.3728 -7.9305 -7.9305 4.7937 4.7937 6.6334 6.6334 7.5210 7.5210 7.6532 7.6532 9.6947 9.6947 k = 0.5000 0.5000 0.1250 ( 1704 PWs) bands (ev): -23.4311 -23.4311 -10.1992 -10.1992 -8.3704 -8.3704 -7.9430 -7.9430 4.8126 4.8126 6.7152 6.7152 7.4097 7.4097 7.5361 7.5361 9.8100 9.8100 k = 0.5000 0.5000 0.1375 ( 1704 PWs) bands (ev): -23.4298 -23.4298 -10.2009 -10.2009 -8.3678 -8.3678 -7.9564 -7.9564 4.8332 4.8332 6.8050 6.8050 7.3006 7.3006 7.4214 7.4214 9.9230 9.9230 k = 0.5000 0.5000 0.1500 ( 1704 PWs) bands (ev): -23.4283 -23.4283 -10.2028 -10.2028 -8.3650 -8.3650 -7.9706 -7.9706 4.8557 4.8557 6.9027 6.9027 7.1941 7.1941 7.3093 7.3093 10.0335 10.0335 k = 0.5000 0.5000 0.1625 ( 1704 PWs) bands (ev): -23.4268 -23.4268 -10.2048 -10.2048 -8.3620 -8.3620 -7.9855 -7.9855 4.8799 4.8799 7.0081 7.0081 7.0901 7.0901 7.2000 7.2000 10.1412 10.1412 k = 0.5000 0.5000 0.1750 ( 1716 PWs) bands (ev): -23.4252 -23.4252 -10.2070 -10.2070 -8.3589 -8.3589 -8.0010 -8.0010 4.9057 4.9057 6.9888 6.9888 7.0935 7.0935 7.1211 7.1211 10.2460 10.2460 k = 0.5000 0.5000 0.1875 ( 1716 PWs) bands (ev): -23.4235 -23.4235 -10.2094 -10.2094 -8.3557 -8.3557 -8.0169 -8.0169 4.9331 4.9331 6.8904 6.8904 6.9900 6.9900 7.2413 7.2413 10.3477 10.3477 k = 0.5000 0.5000 0.2000 ( 1716 PWs) bands (ev): -23.4218 -23.4218 -10.2119 -10.2119 -8.3523 -8.3523 -8.0331 -8.0331 4.9620 4.9620 6.7949 6.7949 6.8897 6.8897 7.3687 7.3687 10.4461 10.4461 k = 0.5000 0.5000 0.2125 ( 1716 PWs) bands (ev): -23.4200 -23.4200 -10.2145 -10.2145 -8.3489 -8.3489 -8.0496 -8.0496 4.9922 4.9922 6.7025 6.7025 6.7926 6.7926 7.5030 7.5030 10.5410 10.5410 k = 0.5000 0.5000 0.2250 ( 1716 PWs) bands (ev): -23.4182 -23.4182 -10.2172 -10.2172 -8.3453 -8.3453 -8.0662 -8.0662 5.0238 5.0238 6.6133 6.6133 6.6989 6.6989 7.6440 7.6440 10.6325 10.6325 k = 0.5000 0.5000 0.2375 ( 1732 PWs) bands (ev): -23.4163 -23.4163 -10.2201 -10.2201 -8.3418 -8.3418 -8.0828 -8.0828 5.0565 5.0565 6.5274 6.5274 6.6087 6.6087 7.7915 7.7915 10.7202 10.7202 k = 0.5000 0.5000 0.2500 ( 1732 PWs) bands (ev): -23.4145 -23.4145 -10.2230 -10.2230 -8.3382 -8.3382 -8.0993 -8.0993 5.0902 5.0902 6.4449 6.4449 6.5220 6.5220 7.9452 7.9452 10.8043 10.8043 k = 0.5000 0.5000 0.2625 ( 1724 PWs) bands (ev): -23.4126 -23.4126 -10.2260 -10.2260 -8.3346 -8.3346 -8.1156 -8.1156 5.1247 5.1247 6.3658 6.3658 6.4390 6.4390 8.1048 8.1048 10.8641 10.8641 k = 0.5000 0.5000 0.2750 ( 1716 PWs) bands (ev): -23.4108 -23.4108 -10.2291 -10.2291 -8.3310 -8.3310 -8.1316 -8.1316 5.1600 5.1600 6.2903 6.2903 6.3597 6.3597 8.2701 8.2701 10.7346 10.7346 k = 0.5000 0.5000 0.2875 ( 1724 PWs) bands (ev): -23.4090 -23.4090 -10.2322 -10.2322 -8.3274 -8.3274 -8.1472 -8.1472 5.1959 5.1959 6.2184 6.2184 6.2843 6.2843 8.4408 8.4408 10.6092 10.6092 k = 0.5000 0.5000 0.3000 ( 1724 PWs) bands (ev): -23.4072 -23.4072 -10.2354 -10.2354 -8.3239 -8.3239 -8.1623 -8.1623 5.2320 5.2320 6.1502 6.1502 6.2128 6.2128 8.6167 8.6167 10.4883 10.4883 k = 0.5000 0.5000 0.3125 ( 1724 PWs) bands (ev): -23.4054 -23.4054 -10.2385 -10.2385 -8.3205 -8.3205 -8.1768 -8.1768 5.2682 5.2682 6.0859 6.0859 6.1453 6.1453 8.7972 8.7972 10.3721 10.3721 k = 0.5000 0.5000 0.3250 ( 1716 PWs) bands (ev): -23.4037 -23.4037 -10.2416 -10.2416 -8.3172 -8.3172 -8.1907 -8.1907 5.3043 5.3043 6.0253 6.0253 6.0818 6.0818 8.9822 8.9822 10.2610 10.2610 k = 0.5000 0.5000 0.3375 ( 1716 PWs) bands (ev): -23.4021 -23.4021 -10.2446 -10.2446 -8.3140 -8.3140 -8.2040 -8.2040 5.3400 5.3400 5.9687 5.9687 6.0225 6.0225 9.1712 9.1712 10.1553 10.1553 k = 0.5000 0.5000 0.3500 ( 1716 PWs) bands (ev): -23.4005 -23.4005 -10.2476 -10.2476 -8.3110 -8.3110 -8.2164 -8.2164 5.3750 5.3750 5.9160 5.9160 5.9674 5.9674 9.3639 9.3639 10.0553 10.0553 k = 0.5000 0.5000 0.3625 ( 1708 PWs) bands (ev): -23.3990 -23.3990 -10.2504 -10.2504 -8.3081 -8.3081 -8.2280 -8.2280 5.4089 5.4089 5.8674 5.8674 5.9165 5.9165 9.5596 9.5596 9.9613 9.9613 k = 0.5000 0.5000 0.3750 ( 1708 PWs) bands (ev): -23.3977 -23.3977 -10.2531 -10.2531 -8.3054 -8.3054 -8.2388 -8.2388 5.4416 5.4416 5.8228 5.8228 5.8699 5.8699 9.7578 9.7578 9.8737 9.8737 k = 0.5000 0.5000 0.3875 ( 1700 PWs) bands (ev): -23.3964 -23.3964 -10.2557 -10.2557 -8.3030 -8.3030 -8.2486 -8.2486 5.4725 5.4725 5.7824 5.7824 5.8277 5.8277 9.7929 9.7929 9.9579 9.9579 k = 0.5000 0.5000 0.4000 ( 1696 PWs) bands (ev): -23.3952 -23.3952 -10.2580 -10.2580 -8.3007 -8.3007 -8.2575 -8.2575 5.5013 5.5013 5.7461 5.7461 5.7900 5.7900 9.7193 9.7193 10.1590 10.1590 k = 0.5000 0.5000 0.4125 ( 1704 PWs) bands (ev): -23.3942 -23.3942 -10.2602 -10.2602 -8.2986 -8.2986 -8.2654 -8.2654 5.5276 5.5276 5.7140 5.7140 5.7569 5.7569 9.6532 9.6532 10.3599 10.3599 k = 0.5000 0.5000 0.4250 ( 1704 PWs) bands (ev): -23.3933 -23.3933 -10.2621 -10.2621 -8.2968 -8.2968 -8.2723 -8.2723 5.5509 5.5509 5.6861 5.6861 5.7284 5.7284 9.5950 9.5950 10.5591 10.5591 k = 0.5000 0.5000 0.4375 ( 1720 PWs) bands (ev): -23.3925 -23.3925 -10.2637 -10.2637 -8.2953 -8.2953 -8.2782 -8.2782 5.5708 5.5708 5.6624 5.6624 5.7048 5.7048 9.5450 9.5450 10.7541 10.7541 k = 0.5000 0.5000 0.4500 ( 1720 PWs) bands (ev): -23.3919 -23.3919 -10.2651 -10.2651 -8.2940 -8.2940 -8.2831 -8.2831 5.5867 5.5867 5.6430 5.6430 5.6863 5.6863 9.5036 9.5036 10.9408 10.9408 k = 0.5000 0.5000 0.4625 ( 1724 PWs) bands (ev): -23.3914 -23.3914 -10.2662 -10.2662 -8.2930 -8.2930 -8.2869 -8.2869 5.5981 5.5981 5.6279 5.6279 5.6732 5.6732 9.4711 9.4711 11.1114 11.1114 k = 0.5000 0.5000 0.4750 ( 1736 PWs) bands (ev): -23.3910 -23.3910 -10.2670 -10.2670 -8.2923 -8.2923 -8.2896 -8.2896 5.6049 5.6049 5.6171 5.6171 5.6654 5.6654 9.4476 9.4476 11.2518 11.2518 k = 0.5000 0.5000 0.4875 ( 1736 PWs) bands (ev): -23.3908 -23.3908 -10.2675 -10.2675 -8.2919 -8.2919 -8.2912 -8.2912 5.6078 5.6078 5.6107 5.6107 5.6619 5.6619 9.4335 9.4335 11.3428 11.3428 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -23.3907 -23.3907 -10.2676 -10.2676 -8.2917 -8.2917 -8.2917 -8.2917 5.6085 5.6085 5.6085 5.6085 5.6611 5.6611 9.4288 9.4288 11.3733 11.3733 Writing output data file Ba.save init_run : 0.08s CPU 0.17s WALL ( 1 calls) electrons : 28.34s CPU 29.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.34s CPU 29.28s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 306 calls) cegterg : 26.50s CPU 27.14s WALL ( 443 calls) Called by sum_band: Called by *egterg: h_psi : 11.72s CPU 12.05s WALL ( 7282 calls) s_psi : 0.38s CPU 0.38s WALL ( 7282 calls) g_psi : 0.04s CPU 0.04s WALL ( 6533 calls) cdiaghg : 13.04s CPU 13.41s WALL ( 6839 calls) cegterg:over : 0.83s CPU 0.84s WALL ( 6533 calls) cegterg:upda : 0.67s CPU 0.70s WALL ( 6533 calls) cegterg:last : 0.40s CPU 0.37s WALL ( 1284 calls) cdiaghg:chol : 0.69s CPU 0.74s WALL ( 6839 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 6839 calls) cdiaghg:para : 1.01s CPU 0.99s WALL ( 13678 calls) Called by h_psi: h_psi:vloc : 10.82s CPU 11.12s WALL ( 7282 calls) h_psi:vnl : 0.88s CPU 0.91s WALL ( 7282 calls) add_vuspsi : 0.44s CPU 0.46s WALL ( 7282 calls) General routines calbec : 0.43s CPU 0.44s WALL ( 7282 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.25s CPU 10.59s WALL ( 274612 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.13s WALL ( 612 calls) Parallel routines fft_scatter : 5.78s CPU 5.85s WALL ( 274635 calls) PWSCF : 32.97s CPU 40.10s WALL This run was terminated on: 13:59:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=