Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 1:56 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: ./BaSe.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 22 17 5 466 323 57 Max 23 18 6 470 331 62 Sum 793 621 193 16831 11753 2103 bravais-lattice index = 14 lattice parameter (alat) = 7.1715 a.u. unit-cell volume = 368.8348 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 7.171510 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 -0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 -0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 -0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 -0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 -0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 -0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 -0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 -0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 -0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 -0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 -0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 -0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 -0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 -0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 -0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 -0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 -0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 -0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389830 -0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 -0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 -0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 -0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050847 -0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 -0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 -0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 -0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 -0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 -0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 -0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 -0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 -0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 -0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 -0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949152 -0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 -0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 -0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 -0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 -0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 -0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 -0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 -0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 -0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 -0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 -0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 -0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 -0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 -0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 -0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 -0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 -0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 -0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389830), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050847), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949152), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389831 0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949153 0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389831), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050848), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949153), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 Dense grid: 16831 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.03 Mb ( 44, 49) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 49, 2, 24) The potential is recalculated from file : ./BaSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.5 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.2 secs Computing kpt #: 20 total cpu time spent up to now is 4.3 secs Computing kpt #: 21 total cpu time spent up to now is 4.4 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.8 secs Computing kpt #: 24 total cpu time spent up to now is 4.9 secs Computing kpt #: 25 total cpu time spent up to now is 5.0 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.4 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.6 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.0 secs Computing kpt #: 34 total cpu time spent up to now is 6.1 secs Computing kpt #: 35 total cpu time spent up to now is 6.2 secs Computing kpt #: 36 total cpu time spent up to now is 6.4 secs Computing kpt #: 37 total cpu time spent up to now is 6.6 secs Computing kpt #: 38 total cpu time spent up to now is 6.7 secs Computing kpt #: 39 total cpu time spent up to now is 6.8 secs Computing kpt #: 40 total cpu time spent up to now is 7.0 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.5 secs Computing kpt #: 44 total cpu time spent up to now is 7.6 secs Computing kpt #: 45 total cpu time spent up to now is 7.8 secs Computing kpt #: 46 total cpu time spent up to now is 7.9 secs Computing kpt #: 47 total cpu time spent up to now is 8.1 secs Computing kpt #: 48 total cpu time spent up to now is 8.2 secs Computing kpt #: 49 total cpu time spent up to now is 8.4 secs Computing kpt #: 50 total cpu time spent up to now is 8.5 secs Computing kpt #: 51 total cpu time spent up to now is 8.6 secs Computing kpt #: 52 total cpu time spent up to now is 8.8 secs Computing kpt #: 53 total cpu time spent up to now is 8.9 secs Computing kpt #: 54 total cpu time spent up to now is 9.0 secs Computing kpt #: 55 total cpu time spent up to now is 9.1 secs Computing kpt #: 56 total cpu time spent up to now is 9.2 secs Computing kpt #: 57 total cpu time spent up to now is 9.3 secs Computing kpt #: 58 total cpu time spent up to now is 9.4 secs Computing kpt #: 59 total cpu time spent up to now is 9.5 secs Computing kpt #: 60 total cpu time spent up to now is 9.6 secs Computing kpt #: 61 total cpu time spent up to now is 9.7 secs Computing kpt #: 62 total cpu time spent up to now is 9.8 secs Computing kpt #: 63 total cpu time spent up to now is 9.9 secs Computing kpt #: 64 total cpu time spent up to now is 10.1 secs Computing kpt #: 65 total cpu time spent up to now is 10.2 secs Computing kpt #: 66 total cpu time spent up to now is 10.3 secs Computing kpt #: 67 total cpu time spent up to now is 10.4 secs Computing kpt #: 68 total cpu time spent up to now is 10.5 secs Computing kpt #: 69 total cpu time spent up to now is 10.6 secs Computing kpt #: 70 total cpu time spent up to now is 10.7 secs Computing kpt #: 71 total cpu time spent up to now is 10.8 secs Computing kpt #: 72 total cpu time spent up to now is 10.9 secs Computing kpt #: 73 total cpu time spent up to now is 11.0 secs Computing kpt #: 74 total cpu time spent up to now is 11.1 secs Computing kpt #: 75 total cpu time spent up to now is 11.2 secs Computing kpt #: 76 total cpu time spent up to now is 11.3 secs Computing kpt #: 77 total cpu time spent up to now is 11.3 secs Computing kpt #: 78 total cpu time spent up to now is 11.4 secs Computing kpt #: 79 total cpu time spent up to now is 11.5 secs Computing kpt #: 80 total cpu time spent up to now is 11.6 secs Computing kpt #: 81 total cpu time spent up to now is 11.7 secs Computing kpt #: 82 total cpu time spent up to now is 11.8 secs Computing kpt #: 83 total cpu time spent up to now is 11.9 secs Computing kpt #: 84 total cpu time spent up to now is 12.0 secs Computing kpt #: 85 total cpu time spent up to now is 12.1 secs Computing kpt #: 86 total cpu time spent up to now is 12.1 secs Computing kpt #: 87 total cpu time spent up to now is 12.2 secs Computing kpt #: 88 total cpu time spent up to now is 12.3 secs Computing kpt #: 89 total cpu time spent up to now is 12.4 secs Computing kpt #: 90 total cpu time spent up to now is 12.5 secs Computing kpt #: 91 total cpu time spent up to now is 12.6 secs Computing kpt #: 92 total cpu time spent up to now is 12.7 secs Computing kpt #: 93 total cpu time spent up to now is 12.7 secs Computing kpt #: 94 total cpu time spent up to now is 12.8 secs Computing kpt #: 95 total cpu time spent up to now is 12.9 secs Computing kpt #: 96 total cpu time spent up to now is 13.0 secs Computing kpt #: 97 total cpu time spent up to now is 13.1 secs Computing kpt #: 98 total cpu time spent up to now is 13.2 secs Computing kpt #: 99 total cpu time spent up to now is 13.3 secs Computing kpt #: 100 total cpu time spent up to now is 13.4 secs Computing kpt #: 101 total cpu time spent up to now is 13.5 secs Computing kpt #: 102 total cpu time spent up to now is 13.6 secs Computing kpt #: 103 total cpu time spent up to now is 13.7 secs Computing kpt #: 104 total cpu time spent up to now is 13.8 secs Computing kpt #: 105 total cpu time spent up to now is 13.9 secs Computing kpt #: 106 total cpu time spent up to now is 14.0 secs Computing kpt #: 107 total cpu time spent up to now is 14.1 secs Computing kpt #: 108 total cpu time spent up to now is 14.2 secs Computing kpt #: 109 total cpu time spent up to now is 14.3 secs Computing kpt #: 110 total cpu time spent up to now is 14.4 secs Computing kpt #: 111 total cpu time spent up to now is 14.5 secs Computing kpt #: 112 total cpu time spent up to now is 14.6 secs Computing kpt #: 113 total cpu time spent up to now is 14.7 secs Computing kpt #: 114 total cpu time spent up to now is 14.8 secs Computing kpt #: 115 total cpu time spent up to now is 14.9 secs Computing kpt #: 116 total cpu time spent up to now is 15.0 secs Computing kpt #: 117 total cpu time spent up to now is 15.1 secs Computing kpt #: 118 total cpu time spent up to now is 15.2 secs Computing kpt #: 119 total cpu time spent up to now is 15.3 secs Computing kpt #: 120 total cpu time spent up to now is 15.4 secs Computing kpt #: 121 total cpu time spent up to now is 15.5 secs Computing kpt #: 122 total cpu time spent up to now is 15.6 secs Computing kpt #: 123 total cpu time spent up to now is 15.8 secs Computing kpt #: 124 total cpu time spent up to now is 15.9 secs Computing kpt #: 125 total cpu time spent up to now is 16.0 secs Computing kpt #: 126 total cpu time spent up to now is 16.1 secs Computing kpt #: 127 total cpu time spent up to now is 16.2 secs Computing kpt #: 128 total cpu time spent up to now is 16.3 secs Computing kpt #: 129 total cpu time spent up to now is 16.4 secs Computing kpt #: 130 total cpu time spent up to now is 16.5 secs Computing kpt #: 131 total cpu time spent up to now is 16.6 secs Computing kpt #: 132 total cpu time spent up to now is 16.7 secs Computing kpt #: 133 total cpu time spent up to now is 16.8 secs Computing kpt #: 134 total cpu time spent up to now is 16.9 secs Computing kpt #: 135 total cpu time spent up to now is 17.0 secs Computing kpt #: 136 total cpu time spent up to now is 17.1 secs Computing kpt #: 137 total cpu time spent up to now is 17.2 secs Computing kpt #: 138 total cpu time spent up to now is 17.4 secs Computing kpt #: 139 total cpu time spent up to now is 17.5 secs Computing kpt #: 140 total cpu time spent up to now is 17.6 secs Computing kpt #: 141 total cpu time spent up to now is 17.8 secs Computing kpt #: 142 total cpu time spent up to now is 17.9 secs Computing kpt #: 143 total cpu time spent up to now is 18.1 secs Computing kpt #: 144 total cpu time spent up to now is 18.2 secs Computing kpt #: 145 total cpu time spent up to now is 18.4 secs Computing kpt #: 146 total cpu time spent up to now is 18.5 secs Computing kpt #: 147 total cpu time spent up to now is 18.6 secs Computing kpt #: 148 total cpu time spent up to now is 18.8 secs Computing kpt #: 149 total cpu time spent up to now is 19.0 secs Computing kpt #: 150 total cpu time spent up to now is 19.2 secs Computing kpt #: 151 total cpu time spent up to now is 19.4 secs Computing kpt #: 152 total cpu time spent up to now is 19.6 secs Computing kpt #: 153 total cpu time spent up to now is 19.7 secs Computing kpt #: 154 total cpu time spent up to now is 19.9 secs Computing kpt #: 155 total cpu time spent up to now is 20.0 secs Computing kpt #: 156 total cpu time spent up to now is 20.1 secs Computing kpt #: 157 total cpu time spent up to now is 20.2 secs Computing kpt #: 158 total cpu time spent up to now is 20.3 secs Computing kpt #: 159 total cpu time spent up to now is 20.4 secs Computing kpt #: 160 total cpu time spent up to now is 20.5 secs Computing kpt #: 161 total cpu time spent up to now is 20.6 secs Computing kpt #: 162 total cpu time spent up to now is 20.7 secs Computing kpt #: 163 total cpu time spent up to now is 20.8 secs Computing kpt #: 164 total cpu time spent up to now is 20.9 secs Computing kpt #: 165 total cpu time spent up to now is 21.0 secs Computing kpt #: 166 total cpu time spent up to now is 21.1 secs Computing kpt #: 167 total cpu time spent up to now is 21.2 secs Computing kpt #: 168 total cpu time spent up to now is 21.3 secs Computing kpt #: 169 total cpu time spent up to now is 21.4 secs Computing kpt #: 170 total cpu time spent up to now is 21.5 secs Computing kpt #: 171 total cpu time spent up to now is 21.6 secs Computing kpt #: 172 total cpu time spent up to now is 21.7 secs Computing kpt #: 173 total cpu time spent up to now is 21.9 secs Computing kpt #: 174 total cpu time spent up to now is 22.0 secs Computing kpt #: 175 total cpu time spent up to now is 22.1 secs Computing kpt #: 176 total cpu time spent up to now is 22.2 secs Computing kpt #: 177 total cpu time spent up to now is 22.3 secs Computing kpt #: 178 total cpu time spent up to now is 22.4 secs Computing kpt #: 179 total cpu time spent up to now is 22.5 secs Computing kpt #: 180 total cpu time spent up to now is 22.6 secs Computing kpt #: 181 total cpu time spent up to now is 22.7 secs Computing kpt #: 182 total cpu time spent up to now is 22.8 secs Computing kpt #: 183 total cpu time spent up to now is 22.9 secs Computing kpt #: 184 total cpu time spent up to now is 23.0 secs Computing kpt #: 185 total cpu time spent up to now is 23.1 secs Computing kpt #: 186 total cpu time spent up to now is 23.2 secs Computing kpt #: 187 total cpu time spent up to now is 23.3 secs Computing kpt #: 188 total cpu time spent up to now is 23.4 secs Computing kpt #: 189 total cpu time spent up to now is 23.5 secs Computing kpt #: 190 total cpu time spent up to now is 23.6 secs Computing kpt #: 191 total cpu time spent up to now is 23.7 secs Computing kpt #: 192 total cpu time spent up to now is 23.8 secs Computing kpt #: 193 total cpu time spent up to now is 23.9 secs Computing kpt #: 194 total cpu time spent up to now is 24.0 secs Computing kpt #: 195 total cpu time spent up to now is 24.1 secs Computing kpt #: 196 total cpu time spent up to now is 24.2 secs Computing kpt #: 197 total cpu time spent up to now is 24.3 secs Computing kpt #: 198 total cpu time spent up to now is 24.5 secs Computing kpt #: 199 total cpu time spent up to now is 24.6 secs Computing kpt #: 200 total cpu time spent up to now is 24.7 secs Computing kpt #: 201 total cpu time spent up to now is 24.8 secs Computing kpt #: 202 total cpu time spent up to now is 25.0 secs Computing kpt #: 203 total cpu time spent up to now is 25.1 secs Computing kpt #: 204 total cpu time spent up to now is 25.2 secs Computing kpt #: 205 total cpu time spent up to now is 25.3 secs Computing kpt #: 206 total cpu time spent up to now is 25.4 secs Computing kpt #: 207 total cpu time spent up to now is 25.5 secs Computing kpt #: 208 total cpu time spent up to now is 25.6 secs Computing kpt #: 209 total cpu time spent up to now is 25.7 secs Computing kpt #: 210 total cpu time spent up to now is 25.8 secs Computing kpt #: 211 total cpu time spent up to now is 25.9 secs Computing kpt #: 212 total cpu time spent up to now is 26.0 secs Computing kpt #: 213 total cpu time spent up to now is 26.1 secs Computing kpt #: 214 total cpu time spent up to now is 26.2 secs Computing kpt #: 215 total cpu time spent up to now is 26.3 secs Computing kpt #: 216 total cpu time spent up to now is 26.4 secs Computing kpt #: 217 total cpu time spent up to now is 26.5 secs Computing kpt #: 218 total cpu time spent up to now is 26.6 secs Computing kpt #: 219 total cpu time spent up to now is 26.7 secs Computing kpt #: 220 total cpu time spent up to now is 26.8 secs Computing kpt #: 221 total cpu time spent up to now is 26.9 secs Computing kpt #: 222 total cpu time spent up to now is 27.0 secs Computing kpt #: 223 total cpu time spent up to now is 27.1 secs Computing kpt #: 224 total cpu time spent up to now is 27.2 secs Computing kpt #: 225 total cpu time spent up to now is 27.3 secs Computing kpt #: 226 total cpu time spent up to now is 27.4 secs Computing kpt #: 227 total cpu time spent up to now is 27.5 secs Computing kpt #: 228 total cpu time spent up to now is 27.6 secs Computing kpt #: 229 total cpu time spent up to now is 27.7 secs Computing kpt #: 230 total cpu time spent up to now is 27.8 secs Computing kpt #: 231 total cpu time spent up to now is 27.9 secs Computing kpt #: 232 total cpu time spent up to now is 28.0 secs Computing kpt #: 233 total cpu time spent up to now is 28.1 secs Computing kpt #: 234 total cpu time spent up to now is 28.2 secs Computing kpt #: 235 total cpu time spent up to now is 28.3 secs Computing kpt #: 236 total cpu time spent up to now is 28.4 secs Computing kpt #: 237 total cpu time spent up to now is 28.5 secs Computing kpt #: 238 total cpu time spent up to now is 28.6 secs Computing kpt #: 239 total cpu time spent up to now is 28.7 secs Computing kpt #: 240 total cpu time spent up to now is 28.8 secs Computing kpt #: 241 total cpu time spent up to now is 28.9 secs Computing kpt #: 242 total cpu time spent up to now is 29.0 secs Computing kpt #: 243 total cpu time spent up to now is 29.1 secs Computing kpt #: 244 total cpu time spent up to now is 29.2 secs Computing kpt #: 245 total cpu time spent up to now is 29.3 secs Computing kpt #: 246 total cpu time spent up to now is 29.4 secs Computing kpt #: 247 total cpu time spent up to now is 29.5 secs Computing kpt #: 248 total cpu time spent up to now is 29.6 secs Computing kpt #: 249 total cpu time spent up to now is 29.7 secs Computing kpt #: 250 total cpu time spent up to now is 29.8 secs Computing kpt #: 251 total cpu time spent up to now is 29.9 secs Computing kpt #: 252 total cpu time spent up to now is 30.0 secs Computing kpt #: 253 total cpu time spent up to now is 30.1 secs Computing kpt #: 254 total cpu time spent up to now is 30.2 secs Computing kpt #: 255 total cpu time spent up to now is 30.3 secs Computing kpt #: 256 total cpu time spent up to now is 30.4 secs Computing kpt #: 257 total cpu time spent up to now is 30.5 secs Computing kpt #: 258 total cpu time spent up to now is 30.5 secs Computing kpt #: 259 total cpu time spent up to now is 30.6 secs Computing kpt #: 260 total cpu time spent up to now is 30.7 secs Computing kpt #: 261 total cpu time spent up to now is 30.8 secs Computing kpt #: 262 total cpu time spent up to now is 30.9 secs Computing kpt #: 263 total cpu time spent up to now is 31.0 secs Computing kpt #: 264 total cpu time spent up to now is 31.1 secs Computing kpt #: 265 total cpu time spent up to now is 31.2 secs Computing kpt #: 266 total cpu time spent up to now is 31.3 secs Computing kpt #: 267 total cpu time spent up to now is 31.4 secs Computing kpt #: 268 total cpu time spent up to now is 31.5 secs Computing kpt #: 269 total cpu time spent up to now is 31.6 secs Computing kpt #: 270 total cpu time spent up to now is 31.7 secs Computing kpt #: 271 total cpu time spent up to now is 31.8 secs Computing kpt #: 272 total cpu time spent up to now is 31.9 secs Computing kpt #: 273 total cpu time spent up to now is 32.0 secs Computing kpt #: 274 total cpu time spent up to now is 32.1 secs Computing kpt #: 275 total cpu time spent up to now is 32.2 secs Computing kpt #: 276 total cpu time spent up to now is 32.3 secs Computing kpt #: 277 total cpu time spent up to now is 32.5 secs Computing kpt #: 278 total cpu time spent up to now is 32.6 secs Computing kpt #: 279 total cpu time spent up to now is 32.8 secs Computing kpt #: 280 total cpu time spent up to now is 32.9 secs Computing kpt #: 281 total cpu time spent up to now is 33.0 secs Computing kpt #: 282 total cpu time spent up to now is 33.1 secs Computing kpt #: 283 total cpu time spent up to now is 33.1 secs Computing kpt #: 284 total cpu time spent up to now is 33.2 secs Computing kpt #: 285 total cpu time spent up to now is 33.3 secs Computing kpt #: 286 total cpu time spent up to now is 33.4 secs Computing kpt #: 287 total cpu time spent up to now is 33.5 secs Computing kpt #: 288 total cpu time spent up to now is 33.5 secs Computing kpt #: 289 total cpu time spent up to now is 33.6 secs Computing kpt #: 290 total cpu time spent up to now is 33.7 secs Computing kpt #: 291 total cpu time spent up to now is 33.8 secs Computing kpt #: 292 total cpu time spent up to now is 33.8 secs Computing kpt #: 293 total cpu time spent up to now is 33.9 secs Computing kpt #: 294 total cpu time spent up to now is 34.0 secs Computing kpt #: 295 total cpu time spent up to now is 34.1 secs Computing kpt #: 296 total cpu time spent up to now is 34.1 secs Computing kpt #: 297 total cpu time spent up to now is 34.2 secs Computing kpt #: 298 total cpu time spent up to now is 34.3 secs Computing kpt #: 299 total cpu time spent up to now is 34.4 secs Computing kpt #: 300 total cpu time spent up to now is 34.5 secs Computing kpt #: 301 total cpu time spent up to now is 34.5 secs Computing kpt #: 302 total cpu time spent up to now is 34.6 secs Computing kpt #: 303 total cpu time spent up to now is 34.7 secs Computing kpt #: 304 total cpu time spent up to now is 34.8 secs Computing kpt #: 305 total cpu time spent up to now is 34.9 secs Computing kpt #: 306 total cpu time spent up to now is 35.0 secs Computing kpt #: 307 total cpu time spent up to now is 35.0 secs Computing kpt #: 308 total cpu time spent up to now is 35.1 secs Computing kpt #: 309 total cpu time spent up to now is 35.2 secs Computing kpt #: 310 total cpu time spent up to now is 35.3 secs Computing kpt #: 311 total cpu time spent up to now is 35.4 secs Computing kpt #: 312 total cpu time spent up to now is 35.5 secs Computing kpt #: 313 total cpu time spent up to now is 35.6 secs Computing kpt #: 314 total cpu time spent up to now is 35.6 secs Computing kpt #: 315 total cpu time spent up to now is 35.7 secs Computing kpt #: 316 total cpu time spent up to now is 35.8 secs Computing kpt #: 317 total cpu time spent up to now is 35.9 secs Computing kpt #: 318 total cpu time spent up to now is 36.0 secs Computing kpt #: 319 total cpu time spent up to now is 36.1 secs Computing kpt #: 320 total cpu time spent up to now is 36.2 secs Computing kpt #: 321 total cpu time spent up to now is 36.3 secs Computing kpt #: 322 total cpu time spent up to now is 36.4 secs ethr = 6.25E-08, avg # of iterations = 18.6 total cpu time spent up to now is 36.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -17.6458 -17.6458 -3.9278 -3.9278 -2.3765 -2.3765 -1.8630 -1.8630 -1.8630 -1.8630 9.0993 9.0993 9.6354 9.6354 9.6354 9.6354 10.4817 10.4817 10.4817 10.4817 13.6042 13.6042 15.8758 15.8758 k = 0.0000 0.0119-0.0000 ( 1419 PWs) bands (ev): -17.6457 -17.6457 -3.9287 -3.9287 -2.3807 -2.3807 -1.8628 -1.8628 -1.8582 -1.8582 9.0951 9.0951 9.6253 9.6253 9.6341 9.6341 10.4828 10.4828 10.4929 10.4929 13.6115 13.6115 15.8760 15.8763 k = 0.0000 0.0238-0.0000 ( 1419 PWs) bands (ev): -17.6452 -17.6452 -3.9315 -3.9315 -2.3930 -2.3930 -1.8621 -1.8621 -1.8441 -1.8441 9.0823 9.0823 9.5970 9.5970 9.6301 9.6301 10.4861 10.4861 10.5251 10.5251 13.6335 13.6335 15.8760 15.8771 k = 0.0000 0.0357-0.0000 ( 1423 PWs) bands (ev): -17.6445 -17.6445 -3.9362 -3.9362 -2.4119 -2.4119 -1.8609 -1.8609 -1.8220 -1.8220 9.0599 9.0599 9.5552 9.5552 9.6234 9.6234 10.4916 10.4916 10.5746 10.5746 13.6697 13.6697 15.8763 15.8763 k = 0.0000 0.0476-0.0000 ( 1414 PWs) bands (ev): -17.6434 -17.6434 -3.9427 -3.9427 -2.4358 -2.4358 -1.8593 -1.8593 -1.7936 -1.7936 9.0268 9.0268 9.5057 9.5057 9.6142 9.6142 10.4993 10.4993 10.6377 10.6377 13.7193 13.7193 15.8769 15.8770 k = 0.0000 0.0595-0.0000 ( 1426 PWs) bands (ev): -17.6421 -17.6421 -3.9511 -3.9511 -2.4634 -2.4634 -1.8572 -1.8572 -1.7602 -1.7602 8.9813 8.9813 9.4538 9.4538 9.6024 9.6024 10.5092 10.5092 10.7114 10.7114 13.7814 13.7814 15.8779 15.8779 k = 0.0000 0.0714-0.0000 ( 1434 PWs) bands (ev): -17.6405 -17.6405 -3.9615 -3.9615 -2.4931 -2.4931 -1.8547 -1.8547 -1.7232 -1.7232 8.9226 8.9226 9.4036 9.4036 9.5882 9.5882 10.5212 10.5212 10.7935 10.7935 13.8550 13.8550 15.8793 15.8793 k = 0.0000 0.0833-0.0000 ( 1426 PWs) bands (ev): -17.6386 -17.6386 -3.9738 -3.9738 -2.5240 -2.5240 -1.8517 -1.8517 -1.6836 -1.6836 8.8508 8.8508 9.3573 9.3573 9.5716 9.5716 10.5354 10.5354 10.8828 10.8828 13.9389 13.9389 15.8814 15.8814 k = 0.0000 0.0952-0.0000 ( 1434 PWs) bands (ev): -17.6364 -17.6364 -3.9880 -3.9880 -2.5552 -2.5552 -1.8483 -1.8483 -1.6420 -1.6420 8.7669 8.7669 9.3155 9.3155 9.5527 9.5527 10.5516 10.5516 10.9786 10.9786 14.0319 14.0319 15.8843 15.8843 k = 0.0000 0.1071-0.0000 ( 1434 PWs) bands (ev): -17.6340 -17.6340 -4.0041 -4.0041 -2.5863 -2.5863 -1.8446 -1.8446 -1.5990 -1.5990 8.6732 8.6732 9.2775 9.2775 9.5316 9.5316 10.5700 10.5700 11.0805 11.0805 14.1328 14.1328 15.8882 15.8883 k = 0.0000 0.1190-0.0000 ( 1438 PWs) bands (ev): -17.6314 -17.6314 -4.0222 -4.0222 -2.6166 -2.6166 -1.8404 -1.8404 -1.5550 -1.5550 8.5716 8.5716 9.2424 9.2424 9.5086 9.5086 10.5904 10.5904 11.1883 11.1883 14.2403 14.2403 15.8934 15.8934 k = 0.0000 0.1310-0.0000 ( 1430 PWs) bands (ev): -17.6285 -17.6285 -4.0422 -4.0422 -2.6459 -2.6459 -1.8359 -1.8359 -1.5103 -1.5103 8.4643 8.4643 9.2093 9.2093 9.4836 9.4836 10.6129 10.6129 11.3020 11.3020 14.3534 14.3534 15.8999 15.8999 k = 0.0000 0.1429-0.0000 ( 1430 PWs) bands (ev): -17.6254 -17.6254 -4.0640 -4.0640 -2.6738 -2.6738 -1.8310 -1.8310 -1.4652 -1.4652 8.3528 8.3528 9.1773 9.1773 9.4569 9.4569 10.6373 10.6373 11.4215 11.4215 14.4709 14.4709 15.9080 15.9080 k = 0.0000 0.1548-0.0000 ( 1438 PWs) bands (ev): -17.6221 -17.6221 -4.0875 -4.0875 -2.7002 -2.7002 -1.8259 -1.8259 -1.4199 -1.4199 8.2385 8.2385 9.1459 9.1459 9.4287 9.4287 10.6636 10.6636 11.5469 11.5469 14.5919 14.5919 15.9177 15.9177 k = 0.0000 0.1667-0.0000 ( 1438 PWs) bands (ev): -17.6186 -17.6186 -4.1127 -4.1127 -2.7250 -2.7250 -1.8204 -1.8204 -1.3746 -1.3746 8.1224 8.1224 9.1148 9.1148 9.3990 9.3990 10.6919 10.6919 11.6781 11.6781 14.7154 14.7154 15.9295 15.9295 k = 0.0000 0.1786-0.0000 ( 1438 PWs) bands (ev): -17.6150 -17.6150 -4.1394 -4.1394 -2.7480 -2.7480 -1.8147 -1.8147 -1.3293 -1.3293 8.0055 8.0055 9.0838 9.0838 9.3681 9.3681 10.7219 10.7219 11.8151 11.8151 14.8405 14.8405 15.9433 15.9433 k = 0.0000 0.1905-0.0000 ( 1434 PWs) bands (ev): -17.6113 -17.6113 -4.1674 -4.1674 -2.7692 -2.7692 -1.8088 -1.8088 -1.2842 -1.2842 7.8883 7.8883 9.0527 9.0527 9.3362 9.3362 10.7537 10.7537 11.9577 11.9577 14.9666 14.9666 15.9594 15.9594 k = 0.0000 0.2024-0.0000 ( 1434 PWs) bands (ev): -17.6074 -17.6074 -4.1967 -4.1967 -2.7886 -2.7886 -1.8027 -1.8027 -1.2394 -1.2394 7.7717 7.7717 9.0216 9.0216 9.3035 9.3035 10.7872 10.7872 12.1059 12.1059 15.0927 15.0927 15.9778 15.9778 k = 0.0000 0.2143-0.0000 ( 1438 PWs) bands (ev): -17.6034 -17.6034 -4.2269 -4.2269 -2.8063 -2.8063 -1.7964 -1.7964 -1.1951 -1.1951 7.6560 7.6560 8.9904 8.9904 9.2700 9.2700 10.8222 10.8222 12.2595 12.2595 15.2182 15.2182 15.9987 15.9987 k = 0.0000 0.2262-0.0000 ( 1438 PWs) bands (ev): -17.5993 -17.5993 -4.2580 -4.2580 -2.8223 -2.8223 -1.7900 -1.7900 -1.1512 -1.1512 7.5418 7.5418 8.9593 8.9593 9.2362 9.2362 10.8587 10.8587 12.4183 12.4183 15.3425 15.3425 16.0221 16.0221 k = 0.0000 0.2381-0.0000 ( 1438 PWs) bands (ev): -17.5952 -17.5952 -4.2896 -4.2896 -2.8366 -2.8366 -1.7835 -1.7835 -1.1080 -1.1080 7.4295 7.4295 8.9282 8.9282 9.2020 9.2020 10.8966 10.8966 12.5822 12.5822 15.4648 15.4648 16.0483 16.0483 k = 0.0000 0.2500-0.0000 ( 1438 PWs) bands (ev): -17.5911 -17.5911 -4.3216 -4.3216 -2.8493 -2.8493 -1.7770 -1.7770 -1.0655 -1.0655 7.3194 7.3194 8.8974 8.8974 9.1678 9.1678 10.9358 10.9358 12.7508 12.7508 15.5847 15.5847 16.0773 16.0773 k = 0.0000 0.2619-0.0000 ( 1442 PWs) bands (ev): -17.5870 -17.5870 -4.3538 -4.3538 -2.8607 -2.8607 -1.7704 -1.7704 -1.0238 -1.0238 7.2120 7.2120 8.8669 8.8669 9.1337 9.1337 10.9760 10.9760 12.9238 12.9238 15.7012 15.7012 16.1092 16.1092 k = 0.0000 0.2738-0.0000 ( 1442 PWs) bands (ev): -17.5828 -17.5828 -4.3858 -4.3858 -2.8706 -2.8706 -1.7639 -1.7639 -0.9830 -0.9830 7.1075 7.1075 8.8368 8.8368 9.0999 9.0999 11.0172 11.0172 13.1010 13.1010 15.8138 15.8138 16.1445 16.1445 k = 0.0000 0.2857-0.0000 ( 1434 PWs) bands (ev): -17.5787 -17.5787 -4.4176 -4.4176 -2.8794 -2.8794 -1.7574 -1.7574 -0.9432 -0.9432 7.0064 7.0064 8.8073 8.8073 9.0666 9.0666 11.0592 11.0592 13.2819 13.2819 15.9213 15.9213 16.1834 16.1834 k = 0.0000 0.2976-0.0000 ( 1438 PWs) bands (ev): -17.5747 -17.5747 -4.4489 -4.4489 -2.8869 -2.8869 -1.7510 -1.7510 -0.9045 -0.9045 6.9087 6.9087 8.7785 8.7785 9.0340 9.0340 11.1017 11.1017 13.4660 13.4660 16.0223 16.0223 16.2271 16.2271 k = 0.0000 0.3095-0.0000 ( 1446 PWs) bands (ev): -17.5708 -17.5708 -4.4795 -4.4795 -2.8935 -2.8935 -1.7447 -1.7447 -0.8671 -0.8671 6.8150 6.8150 8.7505 8.7505 9.0022 9.0022 11.1447 11.1447 13.6529 13.6529 16.1146 16.1146 16.2769 16.2769 k = 0.0000 0.3214-0.0000 ( 1446 PWs) bands (ev): -17.5669 -17.5669 -4.5092 -4.5092 -2.8992 -2.8992 -1.7386 -1.7386 -0.8310 -0.8310 6.7253 6.7253 8.7235 8.7235 8.9715 8.9715 11.1878 11.1878 13.8420 13.8420 16.1956 16.1956 16.3087 16.3087 k = 0.0000 0.3333-0.0000 ( 1458 PWs) bands (ev): -17.5632 -17.5632 -4.5378 -4.5378 -2.9040 -2.9040 -1.7327 -1.7327 -0.7964 -0.7964 6.6400 6.6400 8.6975 8.6975 8.9419 8.9419 11.2307 11.2307 14.0326 14.0326 16.1987 16.1987 16.2644 16.2644 k = 0.0000 0.3452-0.0000 ( 1458 PWs) bands (ev): -17.5597 -17.5597 -4.5652 -4.5652 -2.9081 -2.9081 -1.7270 -1.7270 -0.7634 -0.7634 6.5593 6.5593 8.6728 8.6728 8.9137 8.9137 11.2732 11.2732 14.2241 14.2241 16.0856 16.0856 16.3239 16.3239 k = 0.0000 0.3571-0.0000 ( 1458 PWs) bands (ev): -17.5563 -17.5563 -4.5912 -4.5912 -2.9115 -2.9115 -1.7216 -1.7216 -0.7322 -0.7322 6.4835 6.4835 8.6494 8.6494 8.8870 8.8870 11.3150 11.3150 14.4155 14.4155 15.9774 15.9774 16.3779 16.3779 k = 0.0000 0.3690-0.0000 ( 1454 PWs) bands (ev): -17.5531 -17.5531 -4.6156 -4.6156 -2.9144 -2.9144 -1.7165 -1.7165 -0.7028 -0.7028 6.4128 6.4128 8.6274 8.6274 8.8618 8.8618 11.3556 11.3556 14.6060 14.6060 15.8753 15.8753 16.4290 16.4290 k = 0.0000 0.3810-0.0000 ( 1454 PWs) bands (ev): -17.5501 -17.5501 -4.6383 -4.6383 -2.9168 -2.9168 -1.7117 -1.7117 -0.6755 -0.6755 6.3475 6.3475 8.6070 8.6070 8.8385 8.8385 11.3948 11.3948 14.7943 14.7943 15.7798 15.7798 16.4783 16.4783 k = 0.0000 0.3929-0.0000 ( 1458 PWs) bands (ev): -17.5474 -17.5474 -4.6593 -4.6593 -2.9187 -2.9187 -1.7073 -1.7073 -0.6502 -0.6502 6.2876 6.2876 8.5882 8.5882 8.8169 8.8169 11.4322 11.4322 14.9791 14.9791 15.6914 15.6914 16.5261 16.5261 k = 0.0000 0.4048-0.0000 ( 1458 PWs) bands (ev): -17.5449 -17.5449 -4.6783 -4.6783 -2.9203 -2.9203 -1.7032 -1.7032 -0.6273 -0.6273 6.2335 6.2335 8.5712 8.5712 8.7974 8.7974 11.4672 11.4672 15.1589 15.1589 15.6107 15.6107 16.5721 16.5721 k = 0.0000 0.4167-0.0000 ( 1458 PWs) bands (ev): -17.5426 -17.5426 -4.6953 -4.6953 -2.9216 -2.9216 -1.6996 -1.6996 -0.6067 -0.6067 6.1852 6.1852 8.5560 8.5560 8.7799 8.7799 11.4995 11.4995 15.3317 15.3317 15.5380 15.5380 16.6045 16.6045 k = 0.0000 0.4286-0.0000 ( 1458 PWs) bands (ev): -17.5406 -17.5406 -4.7102 -4.7102 -2.9226 -2.9226 -1.6964 -1.6964 -0.5885 -0.5885 6.1431 6.1431 8.5426 8.5426 8.7646 8.7646 11.5287 11.5287 15.4738 15.4738 15.4952 15.4952 16.6229 16.6229 k = 0.0000 0.4405-0.0000 ( 1450 PWs) bands (ev): -17.5389 -17.5389 -4.7229 -4.7229 -2.9234 -2.9234 -1.6937 -1.6937 -0.5730 -0.5730 6.1071 6.1071 8.5312 8.5312 8.7515 8.7515 11.5542 11.5542 15.4186 15.4186 15.6467 15.6467 16.6387 16.6387 k = 0.0000 0.4524-0.0000 ( 1446 PWs) bands (ev): -17.5375 -17.5375 -4.7335 -4.7335 -2.9240 -2.9240 -1.6915 -1.6915 -0.5602 -0.5602 6.0775 6.0775 8.5218 8.5218 8.7407 8.7407 11.5758 11.5758 15.3728 15.3728 15.7825 15.7825 16.6518 16.6518 k = 0.0000 0.4643-0.0000 ( 1454 PWs) bands (ev): -17.5364 -17.5364 -4.7417 -4.7417 -2.9244 -2.9244 -1.6897 -1.6897 -0.5502 -0.5502 6.0544 6.0544 8.5144 8.5144 8.7323 8.7323 11.5929 11.5929 15.3367 15.3367 15.8983 15.8983 16.6621 16.6621 k = 0.0000 0.4762-0.0000 ( 1462 PWs) bands (ev): -17.5356 -17.5356 -4.7476 -4.7476 -2.9247 -2.9247 -1.6884 -1.6884 -0.5429 -0.5429 6.0378 6.0378 8.5091 8.5091 8.7262 8.7262 11.6054 11.6054 15.3106 15.3106 15.9885 15.9885 16.6695 16.6695 k = 0.0000 0.4881-0.0000 ( 1462 PWs) bands (ev): -17.5352 -17.5352 -4.7512 -4.7512 -2.9249 -2.9249 -1.6877 -1.6877 -0.5386 -0.5386 6.0278 6.0278 8.5059 8.5059 8.7225 8.7225 11.6130 11.6130 15.2949 15.2949 16.0465 16.0465 16.6740 16.6740 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.5350 -17.5350 -4.7523 -4.7523 -2.9250 -2.9250 -1.6874 -1.6874 -0.5371 -0.5371 6.0245 6.0245 8.5049 8.5049 8.7213 8.7213 11.6156 11.6156 15.2897 15.2897 16.0667 16.0667 16.6754 16.6754 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.5350 -17.5350 -4.7523 -4.7523 -2.9250 -2.9250 -1.6874 -1.6874 -0.5371 -0.5371 6.0245 6.0245 8.5049 8.5049 8.7213 8.7213 11.6156 11.6156 15.2897 15.2897 16.0667 16.0667 16.6754 16.6755 k = 0.0119 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.5349 -17.5349 -4.7518 -4.7518 -2.9253 -2.9253 -1.6883 -1.6883 -0.5384 -0.5384 6.0270 6.0270 8.5044 8.5044 8.7208 8.7208 11.6179 11.6179 15.2945 15.2945 16.0631 16.0631 16.6538 16.6538 k = 0.0238 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5345 -17.5345 -4.7502 -4.7502 -2.9263 -2.9263 -1.6911 -1.6911 -0.5423 -0.5423 6.0343 6.0343 8.5029 8.5029 8.7195 8.7195 11.6249 11.6249 15.3086 15.3086 16.0523 16.0523 16.5652 16.5653 k = 0.0357 0.5000-0.0000 ( 1452 PWs) bands (ev): -17.5338 -17.5338 -4.7475 -4.7475 -2.9279 -2.9279 -1.6957 -1.6957 -0.5488 -0.5488 6.0465 6.0465 8.5000 8.5000 8.7177 8.7177 11.6363 11.6363 15.3308 15.3308 16.0346 16.0346 16.4484 16.4484 k = 0.0476 0.5000-0.0000 ( 1452 PWs) bands (ev): -17.5328 -17.5328 -4.7438 -4.7438 -2.9301 -2.9301 -1.7020 -1.7020 -0.5579 -0.5579 6.0635 6.0635 8.4953 8.4953 8.7161 8.7161 11.6521 11.6521 15.3588 15.3588 16.0101 16.0101 16.3326 16.3326 k = 0.0595 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5316 -17.5316 -4.7390 -4.7390 -2.9329 -2.9329 -1.7099 -1.7099 -0.5695 -0.5695 6.0851 6.0851 8.4882 8.4882 8.7154 8.7154 11.6721 11.6721 15.3882 15.3882 15.9793 15.9793 16.2254 16.2254 k = 0.0714 0.5000-0.0000 ( 1452 PWs) bands (ev): -17.5302 -17.5302 -4.7332 -4.7332 -2.9364 -2.9364 -1.7193 -1.7193 -0.5836 -0.5836 6.1113 6.1113 8.4783 8.4783 8.7165 8.7165 11.6960 11.6960 15.4114 15.4114 15.9427 15.9427 16.1352 16.1352 k = 0.0833 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5285 -17.5285 -4.7265 -4.7265 -2.9405 -2.9405 -1.7301 -1.7301 -0.6001 -0.6001 6.1417 6.1417 8.4651 8.4651 8.7199 8.7199 11.7234 11.7234 15.4159 15.4159 15.9015 15.9015 16.0709 16.0709 k = 0.0952 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.5265 -17.5265 -4.7189 -4.7189 -2.9451 -2.9451 -1.7421 -1.7421 -0.6191 -0.6191 6.1763 6.1763 8.4485 8.4485 8.7262 8.7262 11.7539 11.7539 15.3888 15.3888 15.8583 15.8583 16.0224 16.0224 k = 0.1071 0.5000-0.0000 ( 1458 PWs) bands (ev): -17.5243 -17.5243 -4.7104 -4.7104 -2.9503 -2.9503 -1.7550 -1.7550 -0.6405 -0.6405 6.2148 6.2148 8.4287 8.4287 8.7355 8.7355 11.7869 11.7869 15.3268 15.3268 15.8140 15.8140 15.9307 15.9307 k = 0.1190 0.5000-0.0000 ( 1458 PWs) bands (ev): -17.5220 -17.5220 -4.7012 -4.7012 -2.9561 -2.9561 -1.7687 -1.7687 -0.6641 -0.6641 6.2570 6.2570 8.4061 8.4061 8.7477 8.7477 11.8219 11.8219 15.2380 15.2380 15.7667 15.7667 15.8172 15.8172 k = 0.1310 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5194 -17.5194 -4.6912 -4.6912 -2.9622 -2.9622 -1.7831 -1.7831 -0.6899 -0.6899 6.3026 6.3026 8.3812 8.3812 8.7628 8.7628 11.8580 11.8580 15.1329 15.1329 15.6858 15.6858 15.7329 15.7329 k = 0.1429 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5166 -17.5166 -4.6806 -4.6806 -2.9688 -2.9688 -1.7978 -1.7978 -0.7180 -0.7180 6.3515 6.3515 8.3545 8.3545 8.7804 8.7804 11.8945 11.8945 15.0190 15.0190 15.5673 15.5673 15.6870 15.6870 k = 0.1548 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.5136 -17.5136 -4.6695 -4.6695 -2.9757 -2.9757 -1.8128 -1.8128 -0.7480 -0.7480 6.4032 6.4032 8.3264 8.3264 8.8005 8.8005 11.9305 11.9305 14.9005 14.9005 15.4468 15.4468 15.6473 15.6473 k = 0.1667 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.5105 -17.5105 -4.6578 -4.6578 -2.9828 -2.9828 -1.8278 -1.8278 -0.7801 -0.7801 6.4576 6.4576 8.2976 8.2976 8.8227 8.8227 11.9649 11.9649 14.7801 14.7801 15.3272 15.3272 15.6133 15.6133 k = 0.1786 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.5072 -17.5072 -4.6459 -4.6459 -2.9900 -2.9900 -1.8427 -1.8427 -0.8141 -0.8141 6.5144 6.5144 8.2683 8.2683 8.8470 8.8470 11.9966 11.9966 14.6593 14.6593 15.2094 15.2094 15.5862 15.5862 k = 0.1905 0.5000-0.0000 ( 1456 PWs) bands (ev): -17.5038 -17.5038 -4.6336 -4.6336 -2.9971 -2.9971 -1.8572 -1.8572 -0.8498 -0.8498 6.5733 6.5733 8.2390 8.2390 8.8731 8.8731 12.0245 12.0245 14.5390 14.5390 15.0941 15.0941 15.5678 15.5678 k = 0.2024 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.5004 -17.5004 -4.6213 -4.6213 -3.0041 -3.0041 -1.8713 -1.8713 -0.8873 -0.8873 6.6341 6.6341 8.2099 8.2099 8.9010 8.9010 12.0475 12.0475 14.4201 14.4201 14.9814 14.9814 15.4774 15.4774 k = 0.2143 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.4968 -17.4968 -4.6090 -4.6090 -3.0108 -3.0108 -1.8849 -1.8849 -0.9263 -0.9263 6.6964 6.6964 8.1815 8.1815 8.9304 8.9304 12.0647 12.0647 14.3030 14.3030 14.8719 14.8719 15.3566 15.3566 k = 0.2262 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.4931 -17.4931 -4.5967 -4.5967 -3.0170 -3.0170 -1.8978 -1.8978 -0.9668 -0.9668 6.7601 6.7601 8.1538 8.1538 8.9612 8.9612 12.0750 12.0750 14.1883 14.1883 14.7657 14.7657 15.2363 15.2363 k = 0.2381 0.5000-0.0000 ( 1468 PWs) bands (ev): -17.4894 -17.4894 -4.5847 -4.5847 -3.0224 -3.0224 -1.9099 -1.9099 -1.0087 -1.0087 6.8248 6.8248 8.1271 8.1271 8.9932 8.9932 12.0780 12.0780 14.0762 14.0762 14.6629 14.6629 15.1170 15.1170 k = 0.2500 0.5000-0.0000 ( 1468 PWs) bands (ev): -17.4857 -17.4857 -4.5731 -4.5731 -3.0271 -3.0271 -1.9212 -1.9212 -1.0517 -1.0517 6.8903 6.8903 8.1016 8.1016 9.0264 9.0264 12.0731 12.0731 13.9670 13.9670 14.5639 14.5639 14.9993 14.9993 k = 0.2619 0.5000-0.0000 ( 1468 PWs) bands (ev): -17.4820 -17.4820 -4.5619 -4.5619 -3.0306 -3.0306 -1.9315 -1.9315 -1.0958 -1.0958 6.9563 6.9563 8.0773 8.0773 9.0605 9.0605 12.0604 12.0604 13.8610 13.8610 14.4686 14.4686 14.8833 14.8833 k = 0.2738 0.5000-0.0000 ( 1460 PWs) bands (ev): -17.4783 -17.4783 -4.5513 -4.5513 -3.0330 -3.0330 -1.9410 -1.9410 -1.1408 -1.1408 7.0225 7.0225 8.0545 8.0545 9.0955 9.0955 12.0400 12.0400 13.7585 13.7585 14.3774 14.3774 14.7697 14.7697 k = 0.2857 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.4746 -17.4746 -4.5414 -4.5414 -3.0341 -3.0341 -1.9495 -1.9495 -1.1865 -1.1865 7.0888 7.0888 8.0331 8.0331 9.1310 9.1310 12.0124 12.0124 13.6598 13.6598 14.2902 14.2902 14.6586 14.6586 k = 0.2976 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.4710 -17.4710 -4.5322 -4.5322 -3.0336 -3.0336 -1.9571 -1.9571 -1.2329 -1.2329 7.1546 7.1546 8.0132 8.0132 9.1669 9.1669 11.9783 11.9783 13.5649 13.5649 14.2072 14.2072 14.5505 14.5505 k = 0.3095 0.5000-0.0000 ( 1470 PWs) bands (ev): -17.4675 -17.4675 -4.5239 -4.5239 -3.0316 -3.0316 -1.9637 -1.9637 -1.2796 -1.2796 7.2199 7.2199 7.9948 7.9948 9.2030 9.2030 11.9386 11.9386 13.4742 13.4742 14.1284 14.1284 14.4458 14.4458 k = 0.3214 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.4640 -17.4640 -4.5164 -4.5164 -3.0280 -3.0280 -1.9692 -1.9692 -1.3265 -1.3265 7.2842 7.2842 7.9779 7.9779 9.2392 9.2392 11.8943 11.8943 13.3878 13.3878 14.0541 14.0541 14.3448 14.3448 k = 0.3333 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.4607 -17.4607 -4.5098 -4.5098 -3.0228 -3.0228 -1.9738 -1.9738 -1.3735 -1.3735 7.3473 7.3473 7.9625 7.9625 9.2750 9.2750 11.8464 11.8464 13.3060 13.3060 13.9841 13.9841 14.2479 14.2479 k = 0.3452 0.5000-0.0000 ( 1458 PWs) bands (ev): -17.4575 -17.4575 -4.5042 -4.5042 -3.0160 -3.0160 -1.9774 -1.9774 -1.4202 -1.4202 7.4088 7.4088 7.9487 7.9487 9.3104 9.3104 11.7959 11.7959 13.2288 13.2288 13.9186 13.9186 14.1554 14.1554 k = 0.3571 0.5000-0.0000 ( 1454 PWs) bands (ev): -17.4544 -17.4544 -4.4994 -4.4994 -3.0077 -3.0077 -1.9799 -1.9799 -1.4664 -1.4664 7.4683 7.4683 7.9362 7.9362 9.3449 9.3449 11.7439 11.7439 13.1566 13.1566 13.8576 13.8576 14.0678 14.0678 k = 0.3690 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.4516 -17.4516 -4.4954 -4.4954 -2.9982 -2.9982 -1.9813 -1.9813 -1.5120 -1.5120 7.5254 7.5254 7.9251 7.9251 9.3784 9.3784 11.6915 11.6915 13.0894 13.0894 13.8011 13.8011 13.9855 13.9855 k = 0.3810 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.4489 -17.4489 -4.4922 -4.4922 -2.9875 -2.9875 -1.9816 -1.9816 -1.5567 -1.5567 7.5797 7.5797 7.9153 7.9153 9.4105 9.4105 11.6396 11.6396 13.0275 13.0275 13.7491 13.7491 13.9088 13.9088 k = 0.3929 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.4464 -17.4464 -4.4896 -4.4896 -2.9760 -2.9760 -1.9808 -1.9808 -1.6001 -1.6001 7.6308 7.6308 7.9067 7.9067 9.4409 9.4409 11.5892 11.5892 12.9709 12.9709 13.7017 13.7017 13.8382 13.8382 k = 0.4048 0.5000-0.0000 ( 1464 PWs) bands (ev): -17.4442 -17.4442 -4.4877 -4.4877 -2.9641 -2.9641 -1.9786 -1.9786 -1.6420 -1.6420 7.6782 7.6782 7.8993 7.8993 9.4693 9.4693 11.5412 11.5412 12.9199 12.9199 13.6587 13.6587 13.7742 13.7742 k = 0.4167 0.5000-0.0000 ( 1466 PWs) bands (ev): -17.4422 -17.4422 -4.4863 -4.4863 -2.9520 -2.9520 -1.9750 -1.9750 -1.6822 -1.6822 7.7214 7.7214 7.8931 7.8931 9.4953 9.4953 11.4965 11.4965 12.8745 12.8745 13.6201 13.6201 13.7172 13.7172 k = 0.4286 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4404 -17.4404 -4.4853 -4.4853 -2.9403 -2.9403 -1.9698 -1.9698 -1.7203 -1.7203 7.7600 7.7600 7.8879 7.8879 9.5187 9.5187 11.4559 11.4559 12.8349 12.8349 13.5858 13.5858 13.6678 13.6678 k = 0.4405 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4389 -17.4389 -4.4846 -4.4846 -2.9293 -2.9293 -1.9629 -1.9629 -1.7562 -1.7562 7.7934 7.7934 7.8838 7.8838 9.5391 9.5391 11.4201 11.4201 12.8012 12.8012 13.5558 13.5558 13.6263 13.6263 k = 0.4524 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4376 -17.4376 -4.4842 -4.4842 -2.9195 -2.9195 -1.9540 -1.9540 -1.7895 -1.7895 7.8212 7.8212 7.8808 7.8808 9.5562 9.5562 11.3898 11.3898 12.7735 12.7735 13.5300 13.5300 13.5931 13.5931 k = 0.4643 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4366 -17.4366 -4.4839 -4.4839 -2.9114 -2.9114 -1.9430 -1.9430 -1.8200 -1.8200 7.8425 7.8425 7.8792 7.8792 9.5699 9.5699 11.3656 11.3656 12.7519 12.7519 13.5089 13.5089 13.5679 13.5679 k = 0.4762 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4359 -17.4359 -4.4838 -4.4838 -2.9052 -2.9052 -1.9297 -1.9297 -1.8476 -1.8476 7.8565 7.8565 7.8796 7.8796 9.5797 9.5797 11.3480 11.3480 12.7364 12.7364 13.4932 13.4932 13.5505 13.5505 k = 0.4881 0.5000-0.0000 ( 1472 PWs) bands (ev): -17.4355 -17.4355 -4.4837 -4.4837 -2.9014 -2.9014 -1.9140 -1.9140 -1.8719 -1.8719 7.8630 7.8630 7.8819 7.8819 9.5857 9.5857 11.3373 11.3373 12.7271 12.7271 13.4834 13.4834 13.5403 13.5403 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -17.4354 -17.4354 -4.4837 -4.4837 -2.9001 -2.9001 -1.8998 -1.8998 -1.8890 -1.8890 7.8645 7.8645 7.8833 7.8833 9.5877 9.5877 11.3336 11.3336 12.7239 12.7239 13.4801 13.4801 13.5370 13.5370 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -17.4354 -17.4354 -4.4837 -4.4837 -2.9001 -2.9001 -1.8998 -1.8998 -1.8890 -1.8890 7.8645 7.8645 7.8833 7.8833 9.5877 9.5877 11.3336 11.3336 12.7239 12.7239 13.4801 13.4801 13.5370 13.5370 k = 0.4915 0.4915-0.0000 ( 1478 PWs) bands (ev): -17.4355 -17.4355 -4.4837 -4.4837 -2.9015 -2.9015 -1.9141 -1.9141 -1.8718 -1.8718 7.8629 7.8629 7.8819 7.8819 9.5857 9.5857 11.3373 11.3373 12.7271 12.7271 13.4834 13.4834 13.5405 13.5405 k = 0.4831 0.4831-0.0000 ( 1478 PWs) bands (ev): -17.4360 -17.4360 -4.4838 -4.4838 -2.9053 -2.9053 -1.9300 -1.9300 -1.8471 -1.8471 7.8561 7.8561 7.8799 7.8799 9.5796 9.5796 11.3481 11.3481 12.7365 12.7365 13.4922 13.4922 13.5518 13.5518 k = 0.4746 0.4746-0.0000 ( 1478 PWs) bands (ev): -17.4367 -17.4367 -4.4839 -4.4839 -2.9115 -2.9115 -1.9436 -1.9436 -1.8191 -1.8191 7.8414 7.8414 7.8802 7.8802 9.5697 9.5697 11.3658 11.3658 12.7522 12.7522 13.5040 13.5040 13.5735 13.5735 k = 0.4661 0.4661-0.0000 ( 1478 PWs) bands (ev): -17.4377 -17.4377 -4.4840 -4.4840 -2.9198 -2.9198 -1.9552 -1.9552 -1.7879 -1.7879 7.8194 7.8194 7.8827 7.8827 9.5562 9.5562 11.3899 11.3899 12.7740 12.7740 13.5169 13.5169 13.6073 13.6073 k = 0.4576 0.4576-0.0000 ( 1478 PWs) bands (ev): -17.4390 -17.4390 -4.4840 -4.4840 -2.9298 -2.9298 -1.9649 -1.9649 -1.7538 -1.7538 7.7912 7.7912 7.8867 7.8867 9.5393 9.5393 11.4197 11.4197 12.8019 12.8019 13.5303 13.5303 13.6532 13.6532 k = 0.4492 0.4492-0.0000 ( 1468 PWs) bands (ev): -17.4405 -17.4405 -4.4841 -4.4841 -2.9412 -2.9412 -1.9730 -1.9730 -1.7170 -1.7170 7.7580 7.7580 7.8920 7.8920 9.5195 9.5195 11.4544 11.4544 12.8355 12.8355 13.5449 13.5449 13.7103 13.7103 k = 0.4407 0.4407-0.0000 ( 1466 PWs) bands (ev): -17.4424 -17.4424 -4.4842 -4.4842 -2.9534 -2.9534 -1.9798 -1.9798 -1.6777 -1.6777 7.7205 7.7205 7.8983 7.8983 9.4972 9.4972 11.4933 11.4933 12.8747 12.8747 13.5611 13.5611 13.7776 13.7776 k = 0.4322 0.4322-0.0000 ( 1458 PWs) bands (ev): -17.4445 -17.4445 -4.4842 -4.4842 -2.9660 -2.9660 -1.9855 -1.9855 -1.6363 -1.6363 7.6797 7.6797 7.9056 7.9056 9.4727 9.4727 11.5355 11.5355 12.9190 12.9190 13.5791 13.5791 13.8544 13.8544 k = 0.4237 0.4237-0.0000 ( 1454 PWs) bands (ev): -17.4468 -17.4468 -4.4841 -4.4841 -2.9788 -2.9788 -1.9903 -1.9903 -1.5932 -1.5932 7.6362 7.6362 7.9140 7.9140 9.4467 9.4467 11.5802 11.5802 12.9679 12.9679 13.5992 13.5992 13.9401 13.9401 k = 0.4153 0.4153-0.0000 ( 1454 PWs) bands (ev): -17.4495 -17.4495 -4.4838 -4.4838 -2.9914 -2.9914 -1.9944 -1.9944 -1.5487 -1.5487 7.5909 7.5909 7.9233 7.9233 9.4194 9.4194 11.6267 11.6267 13.0208 13.0208 13.6213 13.6213 14.0340 14.0340 k = 0.4068 0.4068-0.0000 ( 1454 PWs) bands (ev): -17.4524 -17.4524 -4.4834 -4.4834 -3.0035 -3.0035 -1.9978 -1.9978 -1.5033 -1.5033 7.5447 7.5447 7.9337 7.9337 9.3913 9.3913 11.6743 11.6743 13.0768 13.0768 13.6456 13.6456 14.1354 14.1354 k = 0.3983 0.3983-0.0000 ( 1456 PWs) bands (ev): -17.4555 -17.4555 -4.4828 -4.4828 -3.0148 -3.0148 -2.0007 -2.0007 -1.4573 -1.4573 7.4982 7.4982 7.9450 7.9450 9.3628 9.3628 11.7222 11.7222 13.1351 13.1351 13.6721 13.6721 14.2440 14.2440 k = 0.3898 0.3898-0.0000 ( 1456 PWs) bands (ev): -17.4589 -17.4589 -4.4819 -4.4819 -3.0252 -3.0252 -2.0031 -2.0031 -1.4111 -1.4111 7.4523 7.4523 7.9573 7.9573 9.3344 9.3344 11.7700 11.7700 13.1947 13.1947 13.7006 13.7006 14.3590 14.3590 k = 0.3814 0.3814-0.0000 ( 1460 PWs) bands (ev): -17.4625 -17.4625 -4.4807 -4.4807 -3.0344 -3.0344 -2.0051 -2.0051 -1.3651 -1.3651 7.4074 7.4074 7.9705 7.9705 9.3063 9.3063 11.8170 11.8170 13.2544 13.2544 13.7313 13.7313 14.4800 14.4800 k = 0.3729 0.3729-0.0000 ( 1450 PWs) bands (ev): -17.4663 -17.4663 -4.4791 -4.4791 -3.0424 -3.0424 -2.0068 -2.0068 -1.3197 -1.3197 7.3644 7.3644 7.9847 7.9847 9.2788 9.2788 11.8627 11.8627 13.3131 13.3131 13.7642 13.7642 14.6065 14.6065 k = 0.3644 0.3644-0.0000 ( 1450 PWs) bands (ev): -17.4703 -17.4703 -4.4771 -4.4771 -3.0490 -3.0490 -2.0081 -2.0081 -1.2752 -1.2752 7.3237 7.3237 7.9999 7.9999 9.2523 9.2523 11.9066 11.9066 13.3696 13.3696 13.7991 13.7991 14.7378 14.7378 k = 0.3559 0.3559-0.0000 ( 1450 PWs) bands (ev): -17.4746 -17.4746 -4.4746 -4.4746 -3.0542 -3.0542 -2.0092 -2.0092 -1.2320 -1.2320 7.2860 7.2860 8.0159 8.0159 9.2270 9.2270 11.9481 11.9481 13.4229 13.4229 13.8360 13.8360 14.8736 14.8736 k = 0.3475 0.3475-0.0000 ( 1458 PWs) bands (ev): -17.4790 -17.4790 -4.4715 -4.4715 -3.0580 -3.0580 -2.0099 -2.0099 -1.1904 -1.1904 7.2517 7.2517 8.0330 8.0330 9.2031 9.2031 11.9865 11.9865 13.4723 13.4723 13.8749 13.8749 15.0131 15.0131 k = 0.3390 0.3390-0.0000 ( 1454 PWs) bands (ev): -17.4836 -17.4836 -4.4679 -4.4679 -3.0604 -3.0604 -2.0104 -2.0104 -1.1508 -1.1508 7.2213 7.2213 8.0509 8.0509 9.1808 9.1808 12.0211 12.0211 13.5172 13.5172 13.9156 13.9156 15.1559 15.1559 k = 0.3305 0.3305-0.0000 ( 1446 PWs) bands (ev): -17.4883 -17.4883 -4.4635 -4.4635 -3.0613 -3.0613 -2.0106 -2.0106 -1.1135 -1.1135 7.1953 7.1953 8.0698 8.0698 9.1603 9.1603 12.0512 12.0512 13.5574 13.5574 13.9583 13.9583 15.3013 15.3013 k = 0.3220 0.3220-0.0000 ( 1454 PWs) bands (ev): -17.4932 -17.4932 -4.4584 -4.4584 -3.0607 -3.0607 -2.0105 -2.0105 -1.0789 -1.0789 7.1740 7.1740 8.0896 8.0896 9.1418 9.1418 12.0758 12.0758 13.5933 13.5933 14.0027 14.0027 15.2659 15.2659 k = 0.3136 0.3136-0.0000 ( 1454 PWs) bands (ev): -17.4983 -17.4983 -4.4524 -4.4524 -3.0588 -3.0588 -2.0101 -2.0101 -1.0471 -1.0471 7.1578 7.1578 8.1104 8.1104 9.1253 9.1253 12.0941 12.0941 13.6255 13.6255 14.0489 14.0489 15.0906 15.0906 k = 0.3051 0.3051-0.0000 ( 1458 PWs) bands (ev): -17.5035 -17.5035 -4.4457 -4.4457 -3.0555 -3.0555 -2.0094 -2.0094 -1.0184 -1.0184 7.1470 7.1470 8.1321 8.1321 9.1110 9.1110 12.1052 12.1052 13.6552 13.6552 14.0968 14.0968 14.9164 14.9164 k = 0.2966 0.2966-0.0000 ( 1458 PWs) bands (ev): -17.5087 -17.5087 -4.4380 -4.4380 -3.0509 -3.0509 -2.0085 -2.0085 -0.9932 -0.9932 7.1419 7.1419 8.1548 8.1548 9.0990 9.0990 12.1084 12.1084 13.6836 13.6836 14.1463 14.1463 14.7433 14.7433 k = 0.2881 0.2881-0.0000 ( 1454 PWs) bands (ev): -17.5141 -17.5141 -4.4295 -4.4295 -3.0450 -3.0450 -2.0072 -2.0072 -0.9715 -0.9715 7.1427 7.1427 8.1784 8.1784 9.0892 9.0892 12.1030 12.1030 13.7122 13.7122 14.1971 14.1971 14.5720 14.5720 k = 0.2797 0.2797-0.0000 ( 1454 PWs) bands (ev): -17.5195 -17.5195 -4.4199 -4.4199 -3.0379 -3.0379 -2.0056 -2.0056 -0.9536 -0.9536 7.1497 7.1497 8.2030 8.2030 9.0818 9.0818 12.0887 12.0887 13.7421 13.7421 14.2470 14.2470 14.4046 14.4046 k = 0.2712 0.2712-0.0000 ( 1454 PWs) bands (ev): -17.5251 -17.5251 -4.4094 -4.4094 -3.0297 -3.0297 -2.0036 -2.0036 -0.9396 -0.9396 7.1628 7.1628 8.2285 8.2285 9.0767 9.0767 12.0655 12.0655 13.7744 13.7744 14.2203 14.2203 14.3170 14.3170 k = 0.2627 0.2627-0.0000 ( 1454 PWs) bands (ev): -17.5306 -17.5306 -4.3979 -4.3979 -3.0204 -3.0204 -2.0013 -2.0013 -0.9296 -0.9296 7.1824 7.1824 8.2551 8.2551 9.0740 9.0740 12.0337 12.0337 13.8093 13.8093 14.0603 14.0603 14.3665 14.3665 k = 0.2542 0.2542-0.0000 ( 1438 PWs) bands (ev): -17.5362 -17.5362 -4.3854 -4.3854 -3.0101 -3.0101 -1.9987 -1.9987 -0.9237 -0.9237 7.2083 7.2083 8.2827 8.2827 9.0737 9.0737 11.9939 11.9939 13.8399 13.8399 13.9043 13.9043 14.4231 14.4231 k = 0.2458 0.2458-0.0000 ( 1438 PWs) bands (ev): -17.5418 -17.5418 -4.3719 -4.3719 -2.9987 -2.9987 -1.9957 -1.9957 -0.9220 -0.9220 7.2406 7.2406 8.3113 8.3113 9.0756 9.0756 11.9468 11.9468 13.7256 13.7256 13.8980 13.8980 14.4817 14.4817 k = 0.2373 0.2373-0.0000 ( 1448 PWs) bands (ev): -17.5474 -17.5474 -4.3574 -4.3574 -2.9864 -2.9864 -1.9923 -1.9923 -0.9245 -0.9245 7.2792 7.2792 8.3410 8.3410 9.0799 9.0799 11.8934 11.8934 13.5654 13.5654 13.9423 13.9423 14.5418 14.5418 k = 0.2288 0.2288-0.0000 ( 1446 PWs) bands (ev): -17.5530 -17.5530 -4.3420 -4.3420 -2.9733 -2.9733 -1.9886 -1.9886 -0.9311 -0.9311 7.3241 7.3241 8.3718 8.3718 9.0864 9.0864 11.8348 11.8348 13.4060 13.4060 13.9908 13.9908 14.6031 14.6031 k = 0.2203 0.2203-0.0000 ( 1446 PWs) bands (ev): -17.5586 -17.5586 -4.3257 -4.3257 -2.9592 -2.9592 -1.9846 -1.9846 -0.9417 -0.9417 7.3751 7.3751 8.4037 8.4037 9.0951 9.0951 11.7720 11.7720 13.2483 13.2483 14.0416 14.0416 14.6655 14.6655 k = 0.2119 0.2119-0.0000 ( 1442 PWs) bands (ev): -17.5641 -17.5641 -4.3085 -4.3085 -2.9443 -2.9443 -1.9801 -1.9801 -0.9563 -0.9563 7.4320 7.4320 8.4368 8.4368 9.1059 9.1059 11.7060 11.7060 13.0929 13.0929 14.0936 14.0936 14.7287 14.7287 k = 0.2034 0.2034-0.0000 ( 1446 PWs) bands (ev): -17.5696 -17.5696 -4.2906 -4.2906 -2.9285 -2.9285 -1.9754 -1.9754 -0.9748 -0.9748 7.4945 7.4945 8.4712 8.4712 9.1186 9.1186 11.6376 11.6376 12.9399 12.9399 14.1458 14.1458 14.7927 14.7927 k = 0.1949 0.1949-0.0000 ( 1440 PWs) bands (ev): -17.5749 -17.5749 -4.2719 -4.2719 -2.9119 -2.9119 -1.9704 -1.9704 -0.9970 -0.9970 7.5624 7.5624 8.5068 8.5068 9.1333 9.1333 11.5678 11.5678 12.7894 12.7894 14.1970 14.1970 14.8573 14.8573 k = 0.1864 0.1864-0.0000 ( 1444 PWs) bands (ev): -17.5802 -17.5802 -4.2526 -4.2526 -2.8945 -2.8945 -1.9650 -1.9650 -1.0227 -1.0227 7.6354 7.6354 8.5437 8.5437 9.1497 9.1497 11.4973 11.4973 12.6415 12.6415 14.2460 14.2460 14.9222 14.9222 k = 0.1780 0.1780-0.0000 ( 1444 PWs) bands (ev): -17.5854 -17.5854 -4.2327 -4.2327 -2.8762 -2.8762 -1.9594 -1.9594 -1.0518 -1.0518 7.7130 7.7130 8.5820 8.5820 9.1677 9.1677 11.4266 11.4266 12.4964 12.4964 14.2914 14.2914 14.9874 14.9874 k = 0.1695 0.1695-0.0000 ( 1440 PWs) bands (ev): -17.5904 -17.5904 -4.2124 -4.2124 -2.8571 -2.8571 -1.9536 -1.9536 -1.0839 -1.0839 7.7948 7.7948 8.6217 8.6217 9.1873 9.1873 11.3565 11.3565 12.3542 12.3542 14.3319 14.3319 15.0525 15.0525 k = 0.1610 0.1610-0.0000 ( 1440 PWs) bands (ev): -17.5953 -17.5953 -4.1918 -4.1918 -2.8370 -2.8370 -1.9475 -1.9475 -1.1190 -1.1190 7.8803 7.8803 8.6630 8.6630 9.2083 9.2083 11.2872 11.2872 12.2150 12.2150 14.3658 14.3658 15.1174 15.1174 k = 0.1525 0.1525-0.0000 ( 1440 PWs) bands (ev): -17.6001 -17.6001 -4.1710 -4.1710 -2.8161 -2.8161 -1.9413 -1.9413 -1.1567 -1.1567 7.9689 7.9689 8.7060 8.7060 9.2305 9.2305 11.2194 11.2194 12.0789 12.0789 14.3913 14.3913 15.1819 15.1819 k = 0.1441 0.1441-0.0000 ( 1440 PWs) bands (ev): -17.6047 -17.6047 -4.1502 -4.1502 -2.7941 -2.7941 -1.9350 -1.9350 -1.1968 -1.1968 8.0601 8.0601 8.7507 8.7507 9.2537 9.2537 11.1533 11.1533 11.9461 11.9461 14.4067 14.4067 15.2456 15.2456 k = 0.1356 0.1356-0.0000 ( 1440 PWs) bands (ev): -17.6091 -17.6091 -4.1295 -4.1295 -2.7712 -2.7712 -1.9287 -1.9287 -1.2390 -1.2390 8.1529 8.1529 8.7973 8.7973 9.2779 9.2779 11.0891 11.0891 11.8166 11.8166 14.4104 14.4104 15.3084 15.3084 k = 0.1271 0.1271-0.0000 ( 1428 PWs) bands (ev): -17.6132 -17.6132 -4.1090 -4.1090 -2.7473 -2.7473 -1.9223 -1.9223 -1.2831 -1.2831 8.2467 8.2467 8.8460 8.8460 9.3029 9.3029 11.0273 11.0273 11.6907 11.6907 14.4008 14.4008 15.3698 15.3698 k = 0.1186 0.1186-0.0000 ( 1426 PWs) bands (ev): -17.6172 -17.6172 -4.0889 -4.0889 -2.7224 -2.7224 -1.9160 -1.9160 -1.3287 -1.3287 8.3405 8.3405 8.8971 8.8971 9.3285 9.3285 10.9678 10.9678 11.5684 11.5684 14.3771 14.3771 15.4296 15.4296 k = 0.1102 0.1102-0.0000 ( 1426 PWs) bands (ev): -17.6210 -17.6210 -4.0694 -4.0694 -2.6963 -2.6963 -1.9098 -1.9098 -1.3755 -1.3755 8.4330 8.4330 8.9507 8.9507 9.3546 9.3546 10.9110 10.9110 11.4499 11.4499 14.3393 14.3393 15.4873 15.4873 k = 0.1017 0.1017-0.0000 ( 1426 PWs) bands (ev): -17.6245 -17.6245 -4.0506 -4.0506 -2.6693 -2.6693 -1.9038 -1.9038 -1.4232 -1.4232 8.5232 8.5232 9.0072 9.0072 9.3811 9.3811 10.8570 10.8570 11.3355 11.3355 14.2882 14.2882 15.5427 15.5427 k = 0.0932 0.0932-0.0000 ( 1422 PWs) bands (ev): -17.6278 -17.6278 -4.0326 -4.0326 -2.6413 -2.6413 -1.8980 -1.8980 -1.4715 -1.4715 8.6098 8.6098 9.0667 9.0667 9.4077 9.4077 10.8058 10.8058 11.2253 11.2253 14.2259 14.2259 15.5954 15.5954 k = 0.0847 0.0847-0.0000 ( 1424 PWs) bands (ev): -17.6309 -17.6309 -4.0157 -4.0157 -2.6123 -2.6123 -1.8925 -1.8925 -1.5200 -1.5200 8.6913 8.6913 9.1292 9.1292 9.4345 9.4345 10.7575 10.7575 11.1197 11.1197 14.1548 14.1548 15.6448 15.6448 k = 0.0763 0.0763-0.0000 ( 1428 PWs) bands (ev): -17.6337 -17.6337 -3.9999 -3.9999 -2.5826 -2.5826 -1.8873 -1.8873 -1.5682 -1.5682 8.7668 8.7668 9.1945 9.1945 9.4613 9.4613 10.7122 10.7122 11.0191 11.0191 14.0781 14.0781 15.6905 15.6905 k = 0.0678 0.0678-0.0000 ( 1426 PWs) bands (ev): -17.6362 -17.6362 -3.9855 -3.9855 -2.5524 -2.5524 -1.8825 -1.8825 -1.6158 -1.6158 8.8354 8.8354 9.2617 9.2617 9.4879 9.4879 10.6700 10.6700 10.9238 10.9238 13.9991 13.9991 15.7321 15.7321 k = 0.0593 0.0593-0.0000 ( 1430 PWs) bands (ev): -17.6384 -17.6384 -3.9724 -3.9724 -2.5221 -2.5221 -1.8782 -1.8782 -1.6620 -1.6620 8.8964 8.8964 9.3295 9.3295 9.5142 9.5142 10.6310 10.6310 10.8345 10.8345 13.9208 13.9208 15.7689 15.7689 k = 0.0508 0.0508-0.0000 ( 1430 PWs) bands (ev): -17.6404 -17.6404 -3.9608 -3.9608 -2.4920 -2.4920 -1.8743 -1.8743 -1.7062 -1.7062 8.9497 8.9497 9.3962 9.3962 9.5398 9.5398 10.5955 10.5955 10.7521 10.7521 13.8461 13.8461 15.8005 15.8005 k = 0.0424 0.0424-0.0000 ( 1430 PWs) bands (ev): -17.6420 -17.6420 -3.9509 -3.9509 -2.4629 -2.4629 -1.8709 -1.8709 -1.7476 -1.7476 8.9950 8.9950 9.4595 9.4595 9.5643 9.5643 10.5636 10.5636 10.6775 10.6775 13.7778 13.7778 15.8263 15.8264 k = 0.0339 0.0339-0.0000 ( 1422 PWs) bands (ev): -17.6434 -17.6434 -3.9427 -3.9427 -2.4358 -2.4358 -1.8681 -1.8681 -1.7849 -1.7849 9.0323 9.0323 9.5168 9.5168 9.5868 9.5868 10.5360 10.5360 10.6122 10.6122 13.7184 13.7184 15.8462 15.8462 k = 0.0254 0.0254-0.0000 ( 1420 PWs) bands (ev): -17.6445 -17.6445 -3.9362 -3.9362 -2.4120 -2.4120 -1.8659 -1.8659 -1.8169 -1.8169 9.0615 9.0615 9.5657 9.5657 9.6065 9.6065 10.5133 10.5133 10.5578 10.5578 13.6698 13.6698 15.8603 15.8603 k = 0.0169 0.0169-0.0000 ( 1419 PWs) bands (ev): -17.6452 -17.6452 -3.9315 -3.9315 -2.3931 -2.3931 -1.8643 -1.8643 -1.8417 -1.8417 9.0825 9.0825 9.6033 9.6033 9.6220 9.6220 10.4961 10.4961 10.5166 10.5166 13.6338 13.6338 15.8693 15.8693 k = 0.0085 0.0085-0.0000 ( 1419 PWs) bands (ev): -17.6457 -17.6457 -3.9287 -3.9287 -2.3808 -2.3808 -1.8634 -1.8634 -1.8576 -1.8576 9.0951 9.0951 9.6272 9.6272 9.6320 9.6320 10.4854 10.4854 10.4906 10.4906 13.6116 13.6116 15.8742 15.8742 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -17.6458 -17.6458 -3.9278 -3.9278 -2.3765 -2.3765 -1.8630 -1.8630 -1.8630 -1.8630 9.0993 9.0993 9.6354 9.6354 9.6354 9.6354 10.4817 10.4817 10.4817 10.4817 13.6042 13.6042 15.8758 15.8758 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -17.6458 -17.6458 -3.9278 -3.9278 -2.3765 -2.3765 -1.8630 -1.8630 -1.8630 -1.8630 9.0993 9.0993 9.6354 9.6354 9.6354 9.6354 10.4817 10.4817 10.4817 10.4817 13.6042 13.6042 15.8758 15.8758 k = 0.0069 0.0069 0.0069 ( 1419 PWs) bands (ev): -17.6457 -17.6457 -3.9287 -3.9287 -2.3808 -2.3808 -1.8635 -1.8635 -1.8573 -1.8573 9.0950 9.0950 9.6286 9.6286 9.6304 9.6304 10.4876 10.4876 10.4886 10.4886 13.6117 13.6117 15.8740 15.8740 k = 0.0139 0.0139 0.0139 ( 1419 PWs) bands (ev): -17.6452 -17.6452 -3.9316 -3.9316 -2.3932 -2.3932 -1.8650 -1.8650 -1.8409 -1.8409 9.0825 9.0825 9.6087 9.6087 9.6159 9.6159 10.5047 10.5047 10.5086 10.5086 13.6339 13.6339 15.8685 15.8685 k = 0.0208 0.0208 0.0208 ( 1425 PWs) bands (ev): -17.6445 -17.6445 -3.9362 -3.9362 -2.4122 -2.4122 -1.8674 -1.8674 -1.8152 -1.8152 9.0619 9.0619 9.5766 9.5766 9.5930 9.5930 10.5325 10.5325 10.5406 10.5406 13.6700 13.6700 15.8594 15.8594 k = 0.0278 0.0278 0.0278 ( 1422 PWs) bands (ev): -17.6434 -17.6434 -3.9427 -3.9427 -2.4360 -2.4360 -1.8708 -1.8708 -1.7821 -1.7821 9.0339 9.0339 9.5341 9.5341 9.5633 9.5633 10.5699 10.5699 10.5831 10.5831 13.7185 13.7185 15.8469 15.8469 k = 0.0347 0.0347 0.0347 ( 1428 PWs) bands (ev): -17.6420 -17.6420 -3.9509 -3.9509 -2.4629 -2.4629 -1.8752 -1.8752 -1.7435 -1.7435 8.9990 8.9990 9.4828 9.4828 9.5283 9.5283 10.6157 10.6157 10.6343 10.6343 13.7777 13.7777 15.8309 15.8309 k = 0.0417 0.0417 0.0417 ( 1419 PWs) bands (ev): -17.6403 -17.6403 -3.9607 -3.9607 -2.4917 -2.4917 -1.8805 -1.8805 -1.7007 -1.7007 8.9578 8.9578 9.4247 9.4247 9.4894 9.4894 10.6691 10.6691 10.6929 10.6929 13.8455 13.8455 15.8117 15.8117 k = 0.0486 0.0486 0.0486 ( 1431 PWs) bands (ev): -17.6384 -17.6384 -3.9721 -3.9721 -2.5215 -2.5215 -1.8867 -1.8867 -1.6549 -1.6549 8.9109 8.9109 9.3619 9.3619 9.4475 9.4475 10.7290 10.7290 10.7576 10.7576 13.9199 13.9199 15.7894 15.7894 k = 0.0556 0.0556 0.0556 ( 1425 PWs) bands (ev): -17.6361 -17.6361 -3.9848 -3.9848 -2.5513 -2.5513 -1.8938 -1.8938 -1.6072 -1.6072 8.8589 8.8589 9.2960 9.2960 9.4035 9.4035 10.7947 10.7947 10.8276 10.8276 13.9988 13.9988 15.7643 15.7643 k = 0.0625 0.0625 0.0625 ( 1424 PWs) bands (ev): -17.6335 -17.6335 -3.9988 -3.9988 -2.5810 -2.5810 -1.9018 -1.9018 -1.5581 -1.5581 8.8021 8.8021 9.2287 9.2287 9.3581 9.3581 10.8653 10.8653 10.9021 10.9021 14.0805 14.0805 15.7367 15.7367 k = 0.0694 0.0694 0.0694 ( 1433 PWs) bands (ev): -17.6307 -17.6307 -4.0138 -4.0138 -2.6099 -2.6099 -1.9106 -1.9106 -1.5084 -1.5084 8.7413 8.7413 9.1612 9.1612 9.3114 9.3114 10.9404 10.9404 10.9804 10.9804 14.1631 14.1631 15.7070 15.7070 k = 0.0764 0.0764 0.0764 ( 1433 PWs) bands (ev): -17.6276 -17.6276 -4.0299 -4.0299 -2.6380 -2.6380 -1.9202 -1.9202 -1.4586 -1.4586 8.6771 8.6771 9.0945 9.0945 9.2639 9.2639 11.0193 11.0193 11.0622 11.0622 14.2455 14.2455 15.6755 15.6755 k = 0.0833 0.0833 0.0833 ( 1433 PWs) bands (ev): -17.6242 -17.6242 -4.0467 -4.0467 -2.6651 -2.6651 -1.9305 -1.9305 -1.4090 -1.4090 8.6105 8.6105 9.0292 9.0292 9.2157 9.2157 11.1017 11.1017 11.1471 11.1471 14.3266 14.3266 15.6428 15.6428 k = 0.0903 0.0903 0.0903 ( 1439 PWs) bands (ev): -17.6206 -17.6206 -4.0642 -4.0642 -2.6910 -2.6910 -1.9416 -1.9416 -1.3603 -1.3603 8.5423 8.5423 8.9656 8.9656 9.1668 9.1668 11.1870 11.1870 11.2347 11.2347 14.4056 14.4056 15.6093 15.6093 k = 0.0972 0.0972 0.0972 ( 1439 PWs) bands (ev): -17.6167 -17.6167 -4.0821 -4.0821 -2.7158 -2.7158 -1.9534 -1.9534 -1.3126 -1.3126 8.4738 8.4738 8.9035 8.9035 9.1174 9.1174 11.2751 11.2751 11.3246 11.3246 14.4820 14.4820 15.5756 15.5756 k = 0.1042 0.1042 0.1042 ( 1439 PWs) bands (ev): -17.6126 -17.6126 -4.1003 -4.1003 -2.7393 -2.7393 -1.9659 -1.9659 -1.2665 -1.2665 8.4059 8.4059 8.8430 8.8430 9.0673 9.0673 11.3654 11.3654 11.4168 11.4168 14.5556 14.5556 15.5423 15.5423 k = 0.1111 0.1111 0.1111 ( 1445 PWs) bands (ev): -17.6082 -17.6082 -4.1187 -4.1187 -2.7615 -2.7615 -1.9789 -1.9789 -1.2222 -1.2222 8.3396 8.3396 8.7837 8.7837 9.0166 9.0166 11.4577 11.4577 11.5108 11.5108 14.6262 14.6262 15.5101 15.5101 k = 0.1181 0.1181 0.1181 ( 1445 PWs) bands (ev): -17.6036 -17.6036 -4.1371 -4.1371 -2.7826 -2.7826 -1.9925 -1.9925 -1.1800 -1.1800 8.2759 8.2759 8.7254 8.7254 8.9652 8.9652 11.5517 11.5517 11.6064 11.6064 14.6937 14.6937 15.4795 15.4795 k = 0.1250 0.1250 0.1250 ( 1445 PWs) bands (ev): -17.5988 -17.5988 -4.1554 -4.1554 -2.8023 -2.8023 -2.0067 -2.0067 -1.1404 -1.1404 8.2157 8.2157 8.6679 8.6679 8.9131 8.9131 11.6471 11.6471 11.7035 11.7035 14.7581 14.7581 15.4511 15.4511 k = 0.1319 0.1319 0.1319 ( 1451 PWs) bands (ev): -17.5938 -17.5938 -4.1734 -4.1734 -2.8208 -2.8208 -2.0213 -2.0213 -1.1034 -1.1034 8.1594 8.1594 8.6109 8.6109 8.8601 8.8601 11.7435 11.7435 11.8018 11.8018 14.8192 14.8192 15.4257 15.4257 k = 0.1389 0.1389 0.1389 ( 1457 PWs) bands (ev): -17.5886 -17.5886 -4.1911 -4.1911 -2.8381 -2.8381 -2.0363 -2.0363 -1.0695 -1.0695 8.1078 8.1078 8.5543 8.5543 8.8062 8.8062 11.8407 11.8407 11.9010 11.9010 14.8768 14.8768 15.4038 15.4038 k = 0.1458 0.1458 0.1458 ( 1457 PWs) bands (ev): -17.5832 -17.5832 -4.2084 -4.2084 -2.8541 -2.8541 -2.0518 -2.0518 -1.0387 -1.0387 8.0612 8.0612 8.4978 8.4978 8.7513 8.7513 11.9384 11.9384 12.0009 12.0009 14.9305 14.9305 15.3859 15.3859 k = 0.1528 0.1528 0.1528 ( 1457 PWs) bands (ev): -17.5777 -17.5777 -4.2251 -4.2251 -2.8688 -2.8688 -2.0676 -2.0676 -1.0114 -1.0114 8.0199 8.0199 8.4414 8.4414 8.6953 8.6953 12.0363 12.0363 12.1013 12.1013 14.9796 14.9796 15.3727 15.3727 k = 0.1597 0.1597 0.1597 ( 1460 PWs) bands (ev): -17.5720 -17.5720 -4.2412 -4.2412 -2.8823 -2.8823 -2.0836 -2.0836 -0.9876 -0.9876 7.9841 7.9841 8.3851 8.3851 8.6383 8.6383 12.1342 12.1342 12.2019 12.2019 15.0230 15.0230 15.3647 15.3647 k = 0.1667 0.1667 0.1667 ( 1466 PWs) bands (ev): -17.5661 -17.5661 -4.2567 -4.2567 -2.8945 -2.8945 -2.1000 -2.1000 -0.9676 -0.9676 7.9538 7.9538 8.3289 8.3289 8.5801 8.5801 12.2316 12.2316 12.3026 12.3026 15.0592 15.0592 15.3622 15.3622 k = 0.1736 0.1736 0.1736 ( 1460 PWs) bands (ev): -17.5601 -17.5601 -4.2714 -4.2714 -2.9054 -2.9054 -2.1165 -2.1165 -0.9513 -0.9513 7.9288 7.9288 8.2729 8.2729 8.5208 8.5208 12.3285 12.3285 12.4031 12.4031 15.0860 15.0860 15.3650 15.3657 k = 0.1806 0.1806 0.1806 ( 1457 PWs) bands (ev): -17.5540 -17.5540 -4.2854 -4.2854 -2.9151 -2.9151 -2.1331 -2.1331 -0.9389 -0.9389 7.9086 7.9086 8.2174 8.2174 8.4603 8.4603 12.4245 12.4245 12.5032 12.5032 15.1003 15.1003 15.3709 15.3709 k = 0.1875 0.1875 0.1875 ( 1457 PWs) bands (ev): -17.5478 -17.5478 -4.2986 -4.2986 -2.9234 -2.9234 -2.1499 -2.1499 -0.9304 -0.9304 7.8924 7.8924 8.1632 8.1632 8.3987 8.3987 12.5194 12.5194 12.6028 12.6028 15.0983 15.0983 15.3837 15.3837 k = 0.1944 0.1944 0.1944 ( 1463 PWs) bands (ev): -17.5415 -17.5415 -4.3111 -4.3111 -2.9304 -2.9304 -2.1668 -2.1668 -0.9257 -0.9257 7.8784 7.8784 8.1116 8.1116 8.3359 8.3359 12.6132 12.6132 12.7016 12.7016 15.0757 15.0757 15.4035 15.4035 k = 0.2014 0.2014 0.2014 ( 1463 PWs) bands (ev): -17.5351 -17.5351 -4.3228 -4.3228 -2.9360 -2.9360 -2.1837 -2.1837 -0.9247 -0.9247 7.8638 7.8638 8.0652 8.0652 8.2720 8.2720 12.7056 12.7056 12.7998 12.7998 15.0293 15.0293 15.4306 15.4306 k = 0.2083 0.2083 0.2083 ( 1463 PWs) bands (ev): -17.5286 -17.5286 -4.3337 -4.3337 -2.9402 -2.9402 -2.2006 -2.2006 -0.9275 -0.9275 7.8437 7.8437 8.0283 8.0283 8.2071 8.2071 12.7966 12.7966 12.8971 12.8971 14.9576 14.9576 15.4649 15.4649 k = 0.2153 0.2153 0.2153 ( 1457 PWs) bands (ev): -17.5221 -17.5221 -4.3439 -4.3439 -2.9430 -2.9430 -2.2174 -2.2174 -0.9338 -0.9338 7.8131 7.8131 8.0053 8.0053 8.1412 8.1412 12.8863 12.8863 12.9935 12.9935 14.8626 14.8626 15.5064 15.5064 k = 0.2222 0.2222 0.2222 ( 1457 PWs) bands (ev): -17.5155 -17.5155 -4.3533 -4.3533 -2.9444 -2.9444 -2.2342 -2.2342 -0.9434 -0.9434 7.7708 7.7708 7.9967 7.9967 8.0745 8.0745 12.9746 12.9746 13.0892 13.0892 14.7489 14.7489 15.5548 15.5548 k = 0.2292 0.2292 0.2292 ( 1457 PWs) bands (ev): -17.5089 -17.5089 -4.3621 -4.3621 -2.9443 -2.9443 -2.2508 -2.2508 -0.9562 -0.9562 7.7200 7.7200 7.9988 7.9988 8.0070 8.0070 13.0616 13.0616 13.1842 13.1842 14.6222 14.6222 15.6098 15.6098 k = 0.2361 0.2361 0.2361 ( 1463 PWs) bands (ev): -17.5023 -17.5023 -4.3702 -4.3702 -2.9427 -2.9427 -2.2673 -2.2673 -0.9720 -0.9720 7.6640 7.6640 7.9389 7.9389 8.0072 8.0072 13.1475 13.1475 13.2786 13.2786 14.4885 14.4885 15.6710 15.6710 k = 0.2431 0.2431 0.2431 ( 1457 PWs) bands (ev): -17.4956 -17.4956 -4.3777 -4.3777 -2.9397 -2.9397 -2.2836 -2.2836 -0.9905 -0.9905 7.6049 7.6049 7.8702 7.8702 8.0190 8.0190 13.2325 13.2325 13.3726 13.3726 14.3529 14.3529 15.7380 15.7380 k = 0.2500 0.2500 0.2500 ( 1457 PWs) bands (ev): -17.4890 -17.4890 -4.3847 -4.3847 -2.9351 -2.9351 -2.2997 -2.2997 -1.0113 -1.0113 7.5439 7.5439 7.8012 7.8012 8.0319 8.0319 13.3166 13.3166 13.4664 13.4664 14.2198 14.2198 15.8102 15.8102 k = 0.2569 0.2569 0.2569 ( 1457 PWs) bands (ev): -17.4824 -17.4824 -4.3912 -4.3912 -2.9291 -2.9291 -2.3155 -2.3155 -1.0343 -1.0343 7.4818 7.4818 7.7319 7.7319 8.0440 8.0440 13.3999 13.3999 13.5602 13.5602 14.0931 14.0931 15.8870 15.8870 k = 0.2639 0.2639 0.2639 ( 1457 PWs) bands (ev): -17.4758 -17.4758 -4.3972 -4.3972 -2.9216 -2.9216 -2.3311 -2.3311 -1.0592 -1.0592 7.4190 7.4190 7.6626 7.6626 8.0539 8.0539 13.4821 13.4821 13.6542 13.6542 13.9762 13.9762 15.9678 15.9678 k = 0.2708 0.2708 0.2708 ( 1454 PWs) bands (ev): -17.4693 -17.4693 -4.4028 -4.4028 -2.9127 -2.9127 -2.3463 -2.3463 -1.0856 -1.0856 7.3559 7.3559 7.5933 7.5933 8.0599 8.0599 13.5614 13.5614 13.7487 13.7487 13.8737 13.8737 16.0520 16.0520 k = 0.2778 0.2778 0.2778 ( 1454 PWs) bands (ev): -17.4628 -17.4628 -4.4081 -4.4081 -2.9024 -2.9024 -2.3613 -2.3613 -1.1132 -1.1132 7.2927 7.2927 7.5242 7.5242 8.0608 8.0608 13.6289 13.6289 13.7968 13.7968 13.8439 13.8439 16.1390 16.1390 k = 0.2847 0.2847 0.2847 ( 1457 PWs) bands (ev): -17.4564 -17.4564 -4.4131 -4.4131 -2.8907 -2.8907 -2.3759 -2.3759 -1.1417 -1.1417 7.2296 7.2296 7.4555 7.4555 8.0553 8.0553 13.6414 13.6414 13.7908 13.7908 13.9400 13.9400 16.2280 16.2280 k = 0.2917 0.2917 0.2917 ( 1457 PWs) bands (ev): -17.4501 -17.4501 -4.4178 -4.4178 -2.8778 -2.8778 -2.3901 -2.3901 -1.1708 -1.1708 7.1668 7.1668 7.3874 7.3874 8.0424 8.0424 13.6003 13.6003 13.8559 13.8559 14.0372 14.0372 16.3184 16.3184 k = 0.2986 0.2986 0.2986 ( 1469 PWs) bands (ev): -17.4439 -17.4439 -4.4224 -4.4224 -2.8638 -2.8638 -2.4039 -2.4039 -1.2001 -1.2001 7.1045 7.1045 7.3199 7.3199 8.0212 8.0212 13.5607 13.5607 13.9384 13.9384 14.1358 14.1358 16.4097 16.4097 k = 0.3056 0.3056 0.3056 ( 1463 PWs) bands (ev): -17.4377 -17.4377 -4.4267 -4.4267 -2.8487 -2.8487 -2.4174 -2.4174 -1.2294 -1.2294 7.0429 7.0429 7.2532 7.2532 7.9911 7.9911 13.5355 13.5355 14.0263 14.0263 14.2358 14.2358 16.5013 16.5013 k = 0.3125 0.3125 0.3125 ( 1463 PWs) bands (ev): -17.4317 -17.4317 -4.4310 -4.4310 -2.8328 -2.8328 -2.4304 -2.4304 -1.2583 -1.2583 6.9820 6.9820 7.1875 7.1875 7.9519 7.9519 13.5277 13.5277 14.1172 14.1172 14.3375 14.3375 16.5925 16.5925 k = 0.3194 0.3194 0.3194 ( 1463 PWs) bands (ev): -17.4258 -17.4258 -4.4351 -4.4351 -2.8161 -2.8161 -2.4430 -2.4430 -1.2865 -1.2865 6.9221 6.9221 7.1230 7.1230 7.9035 7.9035 13.5378 13.5378 14.2107 14.2107 14.4409 14.4409 16.6829 16.6829 k = 0.3264 0.3264 0.3264 ( 1463 PWs) bands (ev): -17.4200 -17.4200 -4.4391 -4.4391 -2.7989 -2.7989 -2.4552 -2.4552 -1.3137 -1.3137 6.8633 6.8633 7.0597 7.0597 7.8463 7.8463 13.5660 13.5660 14.3065 14.3065 14.5461 14.5461 16.7720 16.7720 k = 0.3333 0.3333 0.3333 ( 1463 PWs) bands (ev): -17.4144 -17.4144 -4.4431 -4.4431 -2.7814 -2.7814 -2.4669 -2.4669 -1.3396 -1.3396 6.8057 6.8057 6.9978 6.9978 7.7807 7.7807 13.6118 13.6118 14.4047 14.4047 14.6532 14.6532 16.8594 16.8594 k = 0.3403 0.3403 0.3403 ( 1463 PWs) bands (ev): -17.4089 -17.4089 -4.4471 -4.4471 -2.7637 -2.7637 -2.4782 -2.4782 -1.3639 -1.3639 6.7494 6.7494 6.9375 6.9375 7.7076 7.7076 13.6743 13.6743 14.5053 14.5053 14.7624 14.7624 16.9446 16.9446 k = 0.3472 0.3472 0.3472 ( 1463 PWs) bands (ev): -17.4036 -17.4036 -4.4510 -4.4510 -2.7461 -2.7461 -2.4890 -2.4890 -1.3864 -1.3864 6.6945 6.6945 6.8788 6.8788 7.6280 7.6280 13.7527 13.7527 14.6083 14.6083 14.8735 14.8735 17.0273 17.0274 k = 0.3542 0.3542 0.3542 ( 1463 PWs) bands (ev): -17.3985 -17.3985 -4.4549 -4.4549 -2.7289 -2.7289 -2.4993 -2.4993 -1.4068 -1.4068 6.6412 6.6412 6.8219 6.8219 7.5429 7.5429 13.8458 13.8458 14.7136 14.7136 14.9866 14.9866 17.1061 17.1061 k = 0.3611 0.3611 0.3611 ( 1460 PWs) bands (ev): -17.3935 -17.3935 -4.4587 -4.4587 -2.7122 -2.7122 -2.5092 -2.5092 -1.4249 -1.4249 6.5896 6.5896 6.7669 6.7669 7.4533 7.4533 13.9524 13.9524 14.8215 14.8215 15.1018 15.1018 17.1818 17.1818 k = 0.3681 0.3681 0.3681 ( 1460 PWs) bands (ev): -17.3887 -17.3887 -4.4625 -4.4625 -2.6964 -2.6964 -2.5185 -2.5185 -1.4405 -1.4405 6.5397 6.5397 6.7139 6.7139 7.3606 7.3606 14.0712 14.0712 14.9318 14.9318 15.2190 15.2190 17.2544 17.2544 k = 0.3750 0.3750 0.3750 ( 1457 PWs) bands (ev): -17.3842 -17.3842 -4.4663 -4.4663 -2.6816 -2.6816 -2.5274 -2.5274 -1.4535 -1.4535 6.4916 6.4916 6.6630 6.6630 7.2657 7.2657 14.2009 14.2009 15.0446 15.0446 15.3381 15.3381 17.3236 17.3236 k = 0.3819 0.3819 0.3819 ( 1457 PWs) bands (ev): -17.3798 -17.3798 -4.4700 -4.4700 -2.6679 -2.6679 -2.5358 -2.5358 -1.4638 -1.4638 6.4454 6.4454 6.6143 6.6143 7.1699 7.1699 14.3401 14.3401 15.1600 15.1600 15.4592 15.4592 17.3892 17.3892 k = 0.3889 0.3889 0.3889 ( 1454 PWs) bands (ev): -17.3756 -17.3756 -4.4736 -4.4736 -2.6556 -2.6556 -2.5437 -2.5437 -1.4713 -1.4713 6.4012 6.4012 6.5680 6.5680 7.0741 7.0741 14.4875 14.4875 15.2779 15.2779 15.5820 15.5820 17.4511 17.4511 k = 0.3958 0.3958 0.3958 ( 1454 PWs) bands (ev): -17.3717 -17.3717 -4.4771 -4.4771 -2.6447 -2.6447 -2.5511 -2.5511 -1.4763 -1.4763 6.3590 6.3590 6.5240 6.5240 6.9794 6.9794 14.6418 14.6418 15.3985 15.3985 15.7066 15.7066 17.5092 17.5107 k = 0.4028 0.4028 0.4028 ( 1460 PWs) bands (ev): -17.3680 -17.3680 -4.4806 -4.4806 -2.6353 -2.6353 -2.5581 -2.5581 -1.4786 -1.4786 6.3188 6.3188 6.4824 6.4824 6.8867 6.8867 14.8014 14.8014 15.5219 15.5219 15.8327 15.8327 17.5631 17.5631 k = 0.4097 0.4097 0.4097 ( 1460 PWs) bands (ev): -17.3645 -17.3645 -4.4839 -4.4839 -2.6273 -2.6273 -2.5645 -2.5645 -1.4786 -1.4786 6.2807 6.2807 6.4434 6.4434 6.7971 6.7971 14.9650 14.9650 15.6482 15.6482 15.9603 15.9603 17.6107 17.6107 k = 0.4167 0.4167 0.4167 ( 1454 PWs) bands (ev): -17.3612 -17.3612 -4.4870 -4.4870 -2.6208 -2.6208 -2.5705 -2.5705 -1.4765 -1.4765 6.2446 6.2446 6.4070 6.4070 6.7113 6.7113 15.1310 15.1310 15.7776 15.7776 16.0891 16.0891 17.6531 17.6531 k = 0.4236 0.4236 0.4236 ( 1466 PWs) bands (ev): -17.3582 -17.3582 -4.4901 -4.4901 -2.6156 -2.6156 -2.5759 -2.5759 -1.4726 -1.4726 6.2106 6.2106 6.3733 6.3733 6.6301 6.6301 15.2975 15.2975 15.9104 15.9104 16.2187 16.2187 17.6900 17.6900 k = 0.4306 0.4306 0.4306 ( 1466 PWs) bands (ev): -17.3554 -17.3554 -4.4929 -4.4929 -2.6117 -2.6117 -2.5809 -2.5809 -1.4672 -1.4672 6.1787 6.1787 6.3424 6.3424 6.5543 6.5543 15.4627 15.4627 16.0468 16.0468 16.3491 16.3491 17.7210 17.7210 k = 0.4375 0.4375 0.4375 ( 1460 PWs) bands (ev): -17.3529 -17.3529 -4.4955 -4.4955 -2.6087 -2.6087 -2.5854 -2.5854 -1.4608 -1.4608 6.1487 6.1487 6.3142 6.3142 6.4847 6.4847 15.6246 15.6246 16.1870 16.1870 16.4797 16.4797 17.7456 17.7456 k = 0.4444 0.4444 0.4444 ( 1454 PWs) bands (ev): -17.3506 -17.3506 -4.4979 -4.4979 -2.6067 -2.6067 -2.5895 -2.5895 -1.4537 -1.4537 6.1207 6.1207 6.2888 6.2888 6.4219 6.4219 15.7810 15.7810 16.3313 16.3313 16.6100 16.6100 17.7631 17.7631 k = 0.4514 0.4514 0.4514 ( 1454 PWs) bands (ev): -17.3486 -17.3486 -4.5001 -4.5001 -2.6054 -2.6054 -2.5930 -2.5930 -1.4464 -1.4464 6.0947 6.0947 6.2664 6.2664 6.3664 6.3664 15.9297 15.9297 16.4793 16.4793 16.7392 16.7392 17.7729 17.7729 k = 0.4583 0.4583 0.4583 ( 1460 PWs) bands (ev): -17.3469 -17.3469 -4.5020 -4.5020 -2.6047 -2.6047 -2.5961 -2.5961 -1.4391 -1.4391 6.0708 6.0708 6.2468 6.2468 6.3187 6.3187 16.0685 16.0685 16.6302 16.6302 16.8664 16.8664 17.7744 17.7744 k = 0.4653 0.4653 0.4653 ( 1466 PWs) bands (ev): -17.3454 -17.3454 -4.5036 -4.5036 -2.6043 -2.6043 -2.5987 -2.5987 -1.4323 -1.4323 6.0492 6.0492 6.2302 6.2302 6.2788 6.2788 16.1951 16.1951 16.7827 16.7827 16.9900 16.9900 17.7673 17.7673 k = 0.4722 0.4722 0.4722 ( 1472 PWs) bands (ev): -17.3442 -17.3442 -4.5050 -4.5050 -2.6043 -2.6043 -2.6008 -2.6008 -1.4262 -1.4262 6.0304 6.0304 6.2166 6.2166 6.2469 6.2469 16.3070 16.3070 16.9347 16.9347 17.1080 17.1080 17.7519 17.7519 k = 0.4792 0.4792 0.4792 ( 1472 PWs) bands (ev): -17.3432 -17.3432 -4.5061 -4.5061 -2.6043 -2.6043 -2.6024 -2.6024 -1.4213 -1.4213 6.0148 6.0148 6.2060 6.2060 6.2226 6.2226 16.4009 16.4009 17.0830 17.0830 17.2168 17.2168 17.7288 17.7288 k = 0.4861 0.4861 0.4861 ( 1472 PWs) bands (ev): -17.3426 -17.3426 -4.5068 -4.5068 -2.6044 -2.6044 -2.6036 -2.6036 -1.4175 -1.4175 6.0032 6.0032 6.1984 6.1984 6.2056 6.2056 16.4729 16.4729 17.2229 17.2229 17.3103 17.3103 17.6966 17.6966 k = 0.4931 0.4931 0.4931 ( 1472 PWs) bands (ev): -17.3421 -17.3421 -4.5073 -4.5073 -2.6045 -2.6045 -2.6043 -2.6043 -1.4152 -1.4152 5.9959 5.9959 6.1938 6.1938 6.1956 6.1956 16.5186 16.5186 17.3435 17.3435 17.3780 17.3780 17.6497 17.6497 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -17.3420 -17.3420 -4.5075 -4.5075 -2.6046 -2.6046 -2.6046 -2.6046 -1.4145 -1.4145 5.9935 5.9935 6.1923 6.1923 6.1923 6.1923 16.5343 16.5343 17.4038 17.4038 17.4038 17.4038 17.6139 17.6139 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -17.3420 -17.3420 -4.5075 -4.5075 -2.6046 -2.6046 -2.6046 -2.6046 -1.4145 -1.4145 5.9935 5.9935 6.1923 6.1923 6.1923 6.1923 16.5343 16.5343 17.4038 17.4038 17.4038 17.4038 17.6139 17.6139 k = 0.4915 0.5000 0.4915 ( 1472 PWs) bands (ev): -17.3421 -17.3421 -4.5073 -4.5073 -2.6047 -2.6047 -2.6041 -2.6041 -1.4152 -1.4152 5.9959 5.9959 6.1939 6.1939 6.1955 6.1955 16.5187 16.5187 17.3452 17.3452 17.3768 17.3768 17.6490 17.6490 k = 0.4831 0.5000 0.4831 ( 1472 PWs) bands (ev): -17.3425 -17.3425 -4.5068 -4.5068 -2.6053 -2.6053 -2.6028 -2.6028 -1.4175 -1.4175 6.0031 6.0031 6.1987 6.1987 6.2051 6.2051 16.4733 16.4733 17.2278 17.2278 17.3058 17.3058 17.6868 17.6868 k = 0.4746 0.5000 0.4746 ( 1472 PWs) bands (ev): -17.3432 -17.3432 -4.5061 -4.5061 -2.6062 -2.6062 -2.6006 -2.6006 -1.4213 -1.4213 6.0148 6.0148 6.2067 6.2067 6.2214 6.2214 16.4020 16.4020 17.0916 17.0916 17.2067 17.2067 17.6979 17.6979 k = 0.4661 0.5000 0.4661 ( 1472 PWs) bands (ev): -17.3442 -17.3442 -4.5050 -4.5050 -2.6075 -2.6075 -2.5975 -2.5975 -1.4263 -1.4263 6.0306 6.0306 6.2180 6.2180 6.2446 6.2446 16.3093 16.3093 16.9464 16.9464 17.0900 17.0900 17.6970 17.6970 k = 0.4576 0.5000 0.4576 ( 1464 PWs) bands (ev): -17.3454 -17.3454 -4.5037 -4.5037 -2.6093 -2.6093 -2.5935 -2.5935 -1.4325 -1.4325 6.0498 6.0498 6.2325 6.2325 6.2749 6.2749 16.1997 16.1997 16.7960 16.7960 16.9618 16.9618 17.6907 17.6907 k = 0.4492 0.5000 0.4492 ( 1460 PWs) bands (ev): -17.3468 -17.3468 -4.5021 -4.5021 -2.6117 -2.6117 -2.5887 -2.5887 -1.4396 -1.4396 6.0718 6.0718 6.2505 6.2505 6.3125 6.3125 16.0769 16.0769 16.6425 16.6425 16.8256 16.8256 17.6811 17.6811 k = 0.4407 0.5000 0.4407 ( 1456 PWs) bands (ev): -17.3485 -17.3485 -4.5002 -4.5002 -2.6147 -2.6147 -2.5829 -2.5829 -1.4474 -1.4474 6.0963 6.0963 6.2718 6.2718 6.3577 6.3577 15.9437 15.9437 16.4873 16.4873 16.6842 16.6842 17.6689 17.6689 k = 0.4322 0.5000 0.4322 ( 1452 PWs) bands (ev): -17.3505 -17.3505 -4.4982 -4.4982 -2.6185 -2.6185 -2.5763 -2.5763 -1.4556 -1.4556 6.1226 6.1226 6.2965 6.2965 6.4105 6.4105 15.8025 15.8025 16.3316 16.3316 16.5390 16.5390 17.6544 17.6544 k = 0.4237 0.5000 0.4237 ( 1456 PWs) bands (ev): -17.3527 -17.3527 -4.4959 -4.4959 -2.6231 -2.6231 -2.5688 -2.5688 -1.4638 -1.4638 6.1506 6.1506 6.3246 6.3246 6.4706 6.4706 15.6554 15.6554 16.1760 16.1760 16.3914 16.3914 17.6379 17.6379 k = 0.4153 0.5000 0.4153 ( 1460 PWs) bands (ev): -17.3552 -17.3552 -4.4935 -4.4935 -2.6288 -2.6288 -2.5604 -2.5604 -1.4718 -1.4718 6.1801 6.1801 6.3559 6.3559 6.5378 6.5378 15.5040 15.5040 16.0211 16.0211 16.2422 16.2422 17.6194 17.6194 k = 0.4068 0.5000 0.4068 ( 1456 PWs) bands (ev): -17.3579 -17.3579 -4.4910 -4.4910 -2.6354 -2.6354 -2.5511 -2.5511 -1.4792 -1.4792 6.2109 6.2109 6.3903 6.3903 6.6118 6.6118 15.3499 15.3499 15.8674 15.8674 16.0921 16.0921 17.5991 17.5991 k = 0.3983 0.5000 0.3983 ( 1456 PWs) bands (ev): -17.3608 -17.3608 -4.4883 -4.4883 -2.6433 -2.6433 -2.5410 -2.5410 -1.4858 -1.4858 6.2431 6.2431 6.4274 6.4274 6.6922 6.6922 15.1944 15.1944 15.7150 15.7150 15.9416 15.9416 17.5771 17.5771 k = 0.3898 0.5000 0.3898 ( 1460 PWs) bands (ev): -17.3640 -17.3640 -4.4857 -4.4857 -2.6524 -2.6524 -2.5299 -2.5299 -1.4910 -1.4910 6.2768 6.2768 6.4671 6.4671 6.7786 6.7786 15.0389 15.0389 15.5643 15.5643 15.7912 15.7912 17.5534 17.5534 k = 0.3814 0.5000 0.3814 ( 1460 PWs) bands (ev): -17.3673 -17.3673 -4.4830 -4.4830 -2.6627 -2.6627 -2.5180 -2.5180 -1.4948 -1.4948 6.3119 6.3119 6.5089 6.5089 6.8704 6.8704 14.8844 14.8844 15.4155 15.4155 15.6412 15.6412 17.5282 17.5282 k = 0.3729 0.5000 0.3729 ( 1452 PWs) bands (ev): -17.3709 -17.3709 -4.4804 -4.4804 -2.6744 -2.6744 -2.5053 -2.5053 -1.4968 -1.4968 6.3485 6.3485 6.5524 6.5524 6.9671 6.9671 14.7322 14.7322 15.2687 15.2687 15.4920 15.4920 17.5015 17.5015 k = 0.3644 0.5000 0.3644 ( 1464 PWs) bands (ev): -17.3746 -17.3746 -4.4779 -4.4779 -2.6874 -2.6874 -2.4916 -2.4916 -1.4968 -1.4968 6.3867 6.3867 6.5972 6.5972 7.0684 7.0684 14.5832 14.5832 15.1243 15.1243 15.3439 15.3439 17.4735 17.4735 k = 0.3559 0.5000 0.3559 ( 1464 PWs) bands (ev): -17.3785 -17.3785 -4.4756 -4.4756 -2.7016 -2.7016 -2.4771 -2.4771 -1.4946 -1.4946 6.4265 6.4265 6.6429 6.6429 7.1736 7.1736 14.4385 14.4385 14.9824 14.9824 15.1971 15.1971 17.4442 17.4442 k = 0.3475 0.5000 0.3475 ( 1462 PWs) bands (ev): -17.3826 -17.3826 -4.4736 -4.4736 -2.7169 -2.7169 -2.4618 -2.4618 -1.4901 -1.4901 6.4678 6.4678 6.6888 6.6888 7.2822 7.2822 14.2990 14.2990 14.8435 14.8435 15.0519 15.0519 17.4136 17.4136 k = 0.3390 0.5000 0.3390 ( 1462 PWs) bands (ev): -17.3869 -17.3869 -4.4718 -4.4718 -2.7333 -2.7333 -2.4456 -2.4456 -1.4832 -1.4832 6.5107 6.5107 6.7345 6.7345 7.3937 7.3937 14.1656 14.1656 14.7078 14.7078 14.9085 14.9085 17.3819 17.3819 k = 0.3305 0.5000 0.3305 ( 1474 PWs) bands (ev): -17.3913 -17.3913 -4.4705 -4.4705 -2.7504 -2.7504 -2.4286 -2.4286 -1.4739 -1.4739 6.5552 6.5552 6.7795 6.7795 7.5074 7.5074 14.0391 14.0391 14.5757 14.5757 14.7673 14.7673 17.3492 17.3492 k = 0.3220 0.5000 0.3220 ( 1466 PWs) bands (ev): -17.3958 -17.3958 -4.4696 -4.4696 -2.7683 -2.7683 -2.4108 -2.4108 -1.4622 -1.4622 6.6010 6.6010 6.8232 6.8232 7.6227 7.6227 13.9205 13.9205 14.4477 14.4477 14.6285 14.6285 17.3154 17.3154 k = 0.3136 0.5000 0.3136 ( 1468 PWs) bands (ev): -17.4005 -17.4005 -4.4692 -4.4692 -2.7865 -2.7865 -2.3922 -2.3922 -1.4481 -1.4481 6.6481 6.6481 6.8652 6.8652 7.7389 7.7389 13.8106 13.8106 14.3242 14.3242 14.4925 14.4925 17.2808 17.2808 k = 0.3051 0.5000 0.3051 ( 1464 PWs) bands (ev): -17.4052 -17.4052 -4.4694 -4.4694 -2.8050 -2.8050 -2.3728 -2.3728 -1.4317 -1.4317 6.6963 6.6963 6.9050 6.9050 7.8552 7.8552 13.7101 13.7101 14.2055 14.2055 14.3597 14.3597 17.2452 17.2452 k = 0.2966 0.5000 0.2966 ( 1464 PWs) bands (ev): -17.4101 -17.4101 -4.4702 -4.4702 -2.8234 -2.8234 -2.3527 -2.3527 -1.4131 -1.4131 6.7450 6.7450 6.9423 6.9423 7.9710 7.9710 13.6198 13.6198 14.0919 14.0919 14.2309 14.2309 17.2087 17.2087 k = 0.2881 0.5000 0.2881 ( 1468 PWs) bands (ev): -17.4150 -17.4150 -4.4718 -4.4718 -2.8416 -2.8416 -2.3319 -2.3319 -1.3924 -1.3924 6.7937 6.7937 6.9772 6.9772 8.0853 8.0853 13.5403 13.5403 13.9829 13.9829 14.1074 14.1074 17.1715 17.1715 k = 0.2797 0.5000 0.2797 ( 1468 PWs) bands (ev): -17.4201 -17.4201 -4.4742 -4.4742 -2.8593 -2.8593 -2.3105 -2.3105 -1.3697 -1.3697 6.8413 6.8413 7.0102 7.0102 8.1972 8.1972 13.4722 13.4722 13.8775 13.8775 13.9916 13.9916 17.1334 17.1334 k = 0.2712 0.5000 0.2712 ( 1468 PWs) bands (ev): -17.4251 -17.4251 -4.4774 -4.4774 -2.8763 -2.8763 -2.2884 -2.2884 -1.3452 -1.3452 6.8856 6.8856 7.0426 7.0426 8.3057 8.3057 13.4156 13.4156 13.7736 13.7736 13.8870 13.8870 17.0946 17.0946 k = 0.2627 0.5000 0.2627 ( 1468 PWs) bands (ev): -17.4302 -17.4302 -4.4815 -4.4815 -2.8924 -2.8924 -2.2657 -2.2657 -1.3191 -1.3191 6.9237 6.9237 7.0772 7.0772 8.4099 8.4099 13.3702 13.3702 13.6694 13.6694 13.7973 13.7973 17.0549 17.0549 k = 0.2542 0.5000 0.2542 ( 1472 PWs) bands (ev): -17.4354 -17.4354 -4.4864 -4.4864 -2.9075 -2.9075 -2.2425 -2.2425 -1.2914 -1.2914 6.9519 6.9519 7.1169 7.1169 8.5086 8.5086 13.3343 13.3343 13.5668 13.5668 13.7239 13.7239 17.0143 17.0143 k = 0.2458 0.5000 0.2458 ( 1472 PWs) bands (ev): -17.4405 -17.4405 -4.4923 -4.4923 -2.9214 -2.9214 -2.2188 -2.2188 -1.2623 -1.2623 6.9685 6.9685 7.1633 7.1633 8.6009 8.6009 13.3013 13.3013 13.4743 13.4743 13.6666 13.6666 16.9728 16.9728 k = 0.2373 0.5000 0.2373 ( 1464 PWs) bands (ev): -17.4456 -17.4456 -4.4991 -4.4991 -2.9339 -2.9339 -2.1947 -2.1947 -1.2320 -1.2320 6.9740 6.9740 7.2157 7.2157 8.6856 8.6856 13.2524 13.2524 13.4121 13.4121 13.6249 13.6249 16.9302 16.9302 k = 0.2288 0.5000 0.2288 ( 1468 PWs) bands (ev): -17.4508 -17.4508 -4.5068 -4.5068 -2.9450 -2.9450 -2.1702 -2.1702 -1.2006 -1.2006 6.9697 6.9697 7.2725 7.2725 8.7620 8.7620 13.1735 13.1735 13.3954 13.3954 13.5990 13.5990 16.8864 16.8864 k = 0.2203 0.5000 0.2203 ( 1468 PWs) bands (ev): -17.4558 -17.4558 -4.5153 -4.5153 -2.9547 -2.9547 -2.1454 -2.1454 -1.1683 -1.1683 6.9570 6.9570 7.3324 7.3324 8.8290 8.8290 13.0790 13.0790 13.4101 13.4101 13.5892 13.5892 16.8412 16.8412 k = 0.2119 0.5000 0.2119 ( 1464 PWs) bands (ev): -17.4609 -17.4609 -4.5247 -4.5247 -2.9629 -2.9629 -2.1203 -2.1203 -1.1353 -1.1353 6.9370 6.9370 7.3945 7.3945 8.8862 8.8862 12.9807 12.9807 13.4444 13.4444 13.5962 13.5962 16.7943 16.7943 k = 0.2034 0.5000 0.2034 ( 1460 PWs) bands (ev): -17.4658 -17.4658 -4.5348 -4.5348 -2.9697 -2.9697 -2.0952 -2.0952 -1.1017 -1.1017 6.9106 6.9106 7.4581 7.4581 8.9331 8.9331 12.8826 12.8826 13.4939 13.4939 13.6203 13.6203 16.7454 16.7454 k = 0.1949 0.5000 0.1949 ( 1468 PWs) bands (ev): -17.4708 -17.4708 -4.5455 -4.5455 -2.9749 -2.9749 -2.0699 -2.0699 -1.0677 -1.0677 6.8784 6.8784 7.5229 7.5229 8.9696 8.9696 12.7864 12.7864 13.5565 13.5565 13.6618 13.6618 16.6940 16.6940 k = 0.1864 0.5000 0.1864 ( 1468 PWs) bands (ev): -17.4756 -17.4756 -4.5569 -4.5569 -2.9788 -2.9788 -2.0446 -2.0446 -1.0334 -1.0334 6.8412 6.8412 7.5883 7.5883 8.9959 8.9959 12.6928 12.6928 13.6306 13.6306 13.7209 13.7209 16.6398 16.6398 k = 0.1780 0.5000 0.1780 ( 1468 PWs) bands (ev): -17.4803 -17.4803 -4.5688 -4.5688 -2.9813 -2.9813 -2.0194 -2.0194 -0.9991 -0.9991 6.7997 6.7997 7.6542 7.6542 9.0123 9.0123 12.6021 12.6021 13.7154 13.7154 13.7970 13.7970 16.5823 16.5823 k = 0.1695 0.5000 0.1695 ( 1458 PWs) bands (ev): -17.4848 -17.4848 -4.5810 -4.5810 -2.9826 -2.9826 -1.9945 -1.9945 -0.9647 -0.9647 6.7546 6.7546 7.7203 7.7203 9.0196 9.0196 12.5147 12.5147 13.8104 13.8104 13.8890 13.8890 16.5211 16.5211 k = 0.1610 0.5000 0.1610 ( 1458 PWs) bands (ev): -17.4893 -17.4893 -4.5936 -4.5936 -2.9827 -2.9827 -1.9697 -1.9697 -0.9307 -0.9307 6.7068 6.7068 7.7861 7.7861 9.0186 9.0186 12.4307 12.4307 13.9156 13.9156 13.9950 13.9950 16.4558 16.4558 k = 0.1525 0.5000 0.1525 ( 1458 PWs) bands (ev): -17.4936 -17.4936 -4.6062 -4.6062 -2.9818 -2.9818 -1.9454 -1.9454 -0.8970 -0.8970 6.6567 6.6567 7.8515 7.8515 9.0103 9.0103 12.3503 12.3503 14.0309 14.0309 14.1131 14.1131 16.3861 16.3861 k = 0.1441 0.5000 0.1441 ( 1458 PWs) bands (ev): -17.4978 -17.4978 -4.6190 -4.6190 -2.9800 -2.9800 -1.9215 -1.9215 -0.8639 -0.8639 6.6053 6.6053 7.9162 7.9162 8.9958 8.9958 12.2735 12.2735 14.1561 14.1561 14.2417 14.2417 16.3121 16.3121 k = 0.1356 0.5000 0.1356 ( 1452 PWs) bands (ev): -17.5017 -17.5017 -4.6317 -4.6317 -2.9774 -2.9774 -1.8983 -1.8983 -0.8316 -0.8316 6.5531 6.5531 7.9797 7.9797 8.9763 8.9763 12.2006 12.2006 14.2903 14.2903 14.3791 14.3791 16.2341 16.2341 k = 0.1271 0.5000 0.1271 ( 1452 PWs) bands (ev): -17.5055 -17.5055 -4.6442 -4.6442 -2.9741 -2.9741 -1.8757 -1.8757 -0.8001 -0.8001 6.5007 6.5007 8.0418 8.0418 8.9528 8.9528 12.1316 12.1316 14.4326 14.4326 14.5241 14.5241 16.1526 16.1526 k = 0.1186 0.5000 0.1186 ( 1456 PWs) bands (ev): -17.5092 -17.5092 -4.6564 -4.6564 -2.9704 -2.9704 -1.8539 -1.8539 -0.7697 -0.7697 6.4488 6.4488 8.1021 8.1021 8.9265 8.9265 12.0666 12.0666 14.5819 14.5819 14.6753 14.6753 16.0689 16.0689 k = 0.1102 0.5000 0.1102 ( 1456 PWs) bands (ev): -17.5126 -17.5126 -4.6682 -4.6682 -2.9662 -2.9662 -1.8330 -1.8330 -0.7405 -0.7405 6.3980 6.3980 8.1601 8.1601 8.8985 8.8985 12.0056 12.0056 14.7370 14.7370 14.8317 14.8317 15.9838 15.9838 k = 0.1017 0.5000 0.1017 ( 1462 PWs) bands (ev): -17.5158 -17.5158 -4.6796 -4.6796 -2.9618 -2.9618 -1.8131 -1.8131 -0.7128 -0.7128 6.3488 6.3488 8.2154 8.2154 8.8697 8.8697 11.9489 11.9489 14.8965 14.8965 14.9916 14.9916 15.8989 15.8989 k = 0.0932 0.5000 0.0932 ( 1456 PWs) bands (ev): -17.5188 -17.5188 -4.6904 -4.6904 -2.9572 -2.9572 -1.7943 -1.7943 -0.6865 -0.6865 6.3017 6.3017 8.2675 8.2675 8.8411 8.8411 11.8964 11.8964 15.0590 15.0590 15.1538 15.1538 15.8155 15.8155 k = 0.0847 0.5000 0.0847 ( 1456 PWs) bands (ev): -17.5215 -17.5215 -4.7005 -4.7005 -2.9526 -2.9526 -1.7768 -1.7768 -0.6620 -0.6620 6.2571 6.2571 8.3158 8.3158 8.8137 8.8137 11.8482 11.8482 15.2228 15.2228 15.3164 15.3164 15.7353 15.7353 k = 0.0763 0.5000 0.0763 ( 1456 PWs) bands (ev): -17.5240 -17.5240 -4.7099 -4.7099 -2.9481 -2.9481 -1.7605 -1.7605 -0.6393 -0.6393 6.2155 6.2155 8.3596 8.3596 8.7884 8.7884 11.8045 11.8045 15.3854 15.3854 15.4764 15.4764 15.6608 15.6608 k = 0.0678 0.5000 0.0678 ( 1456 PWs) bands (ev): -17.5263 -17.5263 -4.7185 -4.7185 -2.9437 -2.9437 -1.7457 -1.7457 -0.6186 -0.6186 6.1772 6.1772 8.3983 8.3983 8.7661 8.7661 11.7651 11.7651 15.5431 15.5431 15.5741 15.5741 15.6517 15.6517 k = 0.0593 0.5000 0.0593 ( 1448 PWs) bands (ev): -17.5283 -17.5283 -4.7262 -4.7262 -2.9397 -2.9397 -1.7324 -1.7324 -0.6001 -0.6001 6.1427 6.1427 8.4312 8.4312 8.7476 8.7476 11.7303 11.7303 15.5169 15.5169 15.6899 15.6899 15.8011 15.8011 k = 0.0508 0.5000 0.0508 ( 1448 PWs) bands (ev): -17.5301 -17.5301 -4.7330 -4.7330 -2.9360 -2.9360 -1.7207 -1.7207 -0.5837 -0.5837 6.1121 6.1121 8.4576 8.4576 8.7337 8.7337 11.7000 11.7000 15.4595 15.4595 15.8167 15.8167 15.9565 15.9565 k = 0.0424 0.5000 0.0424 ( 1444 PWs) bands (ev): -17.5316 -17.5316 -4.7388 -4.7388 -2.9328 -2.9328 -1.7107 -1.7107 -0.5697 -0.5697 6.0858 6.0858 8.4773 8.4773 8.7246 8.7246 11.6743 11.6743 15.4091 15.4091 15.9154 15.9154 16.1118 16.1118 k = 0.0339 0.5000 0.0339 ( 1446 PWs) bands (ev): -17.5328 -17.5328 -4.7436 -4.7436 -2.9300 -2.9300 -1.7024 -1.7024 -0.5580 -0.5580 6.0640 6.0640 8.4905 8.4905 8.7201 8.7201 11.6532 11.6532 15.3669 15.3669 15.9836 15.9836 16.2651 16.2651 k = 0.0254 0.5000 0.0254 ( 1446 PWs) bands (ev): -17.5338 -17.5338 -4.7474 -4.7474 -2.9279 -2.9279 -1.6959 -1.6959 -0.5489 -0.5489 6.0468 6.0468 8.4984 8.4984 8.7190 8.7190 11.6368 11.6368 15.3335 15.3335 16.0262 16.0262 16.4135 16.4135 k = 0.0169 0.5000 0.0169 ( 1462 PWs) bands (ev): -17.5345 -17.5345 -4.7501 -4.7501 -2.9263 -2.9263 -1.6912 -1.6912 -0.5424 -0.5424 6.0345 6.0345 8.5025 8.5025 8.7197 8.7197 11.6250 11.6250 15.3092 15.3092 16.0506 16.0506 16.5521 16.5521 k = 0.0085 0.5000 0.0085 ( 1462 PWs) bands (ev): -17.5349 -17.5349 -4.7518 -4.7518 -2.9253 -2.9253 -1.6883 -1.6883 -0.5384 -0.5384 6.0270 6.0270 8.5044 8.5044 8.7208 8.7208 11.6179 11.6179 15.2946 15.2946 16.0629 16.0629 16.6529 16.6529 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -17.5350 -17.5350 -4.7523 -4.7523 -2.9250 -2.9250 -1.6874 -1.6874 -0.5371 -0.5371 6.0245 6.0245 8.5049 8.5049 8.7213 8.7213 11.6156 11.6156 15.2897 15.2897 16.0667 16.0667 16.6754 16.6755 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -17.4354 -17.4354 -4.4837 -4.4837 -2.9001 -2.9001 -1.8998 -1.8998 -1.8890 -1.8890 7.8645 7.8645 7.8833 7.8833 9.5877 9.5877 11.3336 11.3336 12.7239 12.7239 13.4801 13.4801 13.5370 13.5370 k = 0.5000 0.5000 0.0119 ( 1472 PWs) bands (ev): -17.4352 -17.4352 -4.4837 -4.4837 -2.8998 -2.8998 -1.9011 -1.9011 -1.8884 -1.8884 7.8614 7.8614 7.8799 7.8799 9.5769 9.5769 11.3387 11.3387 12.7368 12.7368 13.4840 13.4840 13.5413 13.5413 k = 0.5000 0.5000 0.0238 ( 1472 PWs) bands (ev): -17.4349 -17.4349 -4.4835 -4.4835 -2.8986 -2.8986 -1.9048 -1.9048 -1.8867 -1.8867 7.8521 7.8521 7.8696 7.8696 9.5448 9.5448 11.3537 11.3537 12.7747 12.7747 13.4959 13.4959 13.5542 13.5542 k = 0.5000 0.5000 0.0357 ( 1472 PWs) bands (ev): -17.4342 -17.4342 -4.4832 -4.4832 -2.8967 -2.8967 -1.9111 -1.9111 -1.8838 -1.8838 7.8368 7.8368 7.8527 7.8527 9.4931 9.4931 11.3787 11.3787 12.8362 12.8362 13.5154 13.5154 13.5755 13.5755 k = 0.5000 0.5000 0.0476 ( 1472 PWs) bands (ev): -17.4333 -17.4333 -4.4828 -4.4828 -2.8940 -2.8940 -1.9197 -1.9197 -1.8797 -1.8797 7.8155 7.8155 7.8292 7.8292 9.4240 9.4240 11.4136 11.4136 12.9188 12.9188 13.5426 13.5426 13.6051 13.6051 k = 0.5000 0.5000 0.0595 ( 1472 PWs) bands (ev): -17.4322 -17.4322 -4.4823 -4.4823 -2.8907 -2.8907 -1.9307 -1.9307 -1.8745 -1.8745 7.7887 7.7887 7.7996 7.7996 9.3401 9.3401 11.4583 11.4583 13.0201 13.0201 13.5771 13.5771 13.6426 13.6426 k = 0.5000 0.5000 0.0714 ( 1472 PWs) bands (ev): -17.4308 -17.4308 -4.4817 -4.4817 -2.8865 -2.8865 -1.9439 -1.9439 -1.8682 -1.8682 7.7567 7.7567 7.7641 7.7641 9.2440 9.2440 11.5126 11.5126 13.1373 13.1373 13.6187 13.6187 13.6878 13.6878 k = 0.5000 0.5000 0.0833 ( 1460 PWs) bands (ev): -17.4292 -17.4292 -4.4811 -4.4811 -2.8817 -2.8817 -1.9592 -1.9592 -1.8609 -1.8609 7.7197 7.7197 7.7232 7.7232 9.1383 9.1383 11.5765 11.5765 13.2678 13.2678 13.6670 13.6670 13.7402 13.7402 k = 0.5000 0.5000 0.0952 ( 1468 PWs) bands (ev): -17.4274 -17.4274 -4.4804 -4.4804 -2.8762 -2.8762 -1.9766 -1.9766 -1.8524 -1.8524 7.6774 7.6774 7.6782 7.6782 9.0250 9.0250 11.6497 11.6497 13.4094 13.4094 13.7216 13.7216 13.7992 13.7993 k = 0.5000 0.5000 0.1071 ( 1468 PWs) bands (ev): -17.4254 -17.4254 -4.4797 -4.4797 -2.8700 -2.8700 -1.9957 -1.9957 -1.8430 -1.8430 7.6270 7.6270 7.6326 7.6326 8.9061 8.9061 11.7321 11.7321 13.5601 13.5601 13.7821 13.7821 13.8647 13.8647 k = 0.5000 0.5000 0.1190 ( 1468 PWs) bands (ev): -17.4231 -17.4231 -4.4790 -4.4790 -2.8632 -2.8632 -2.0165 -2.0165 -1.8325 -1.8325 7.5727 7.5727 7.5834 7.5834 8.7832 8.7832 11.8234 11.8234 13.7181 13.7181 13.8483 13.8483 13.9361 13.9361 k = 0.5000 0.5000 0.1310 ( 1452 PWs) bands (ev): -17.4207 -17.4207 -4.4782 -4.4782 -2.8558 -2.8558 -2.0387 -2.0387 -1.8211 -1.8211 7.5149 7.5149 7.5311 7.5311 8.6576 8.6576 11.9235 11.9235 13.8821 13.8821 13.9196 13.9196 14.0129 14.0129 k = 0.5000 0.5000 0.1429 ( 1452 PWs) bands (ev): -17.4181 -17.4181 -4.4776 -4.4776 -2.8479 -2.8479 -2.0623 -2.0623 -1.8088 -1.8088 7.4541 7.4541 7.4760 7.4760 8.5304 8.5304 12.0320 12.0320 13.9956 13.9956 14.0507 14.0507 14.0947 14.0947 k = 0.5000 0.5000 0.1548 ( 1460 PWs) bands (ev): -17.4153 -17.4153 -4.4769 -4.4769 -2.8394 -2.8394 -2.0869 -2.0869 -1.7957 -1.7957 7.3908 7.3908 7.4186 7.4186 8.4026 8.4026 12.1487 12.1487 14.0760 14.0760 14.1809 14.1809 14.2228 14.2228 k = 0.5000 0.5000 0.1667 ( 1460 PWs) bands (ev): -17.4124 -17.4124 -4.4764 -4.4764 -2.8304 -2.8304 -2.1125 -2.1125 -1.7818 -1.7818 7.3254 7.3254 7.3595 7.3595 8.2748 8.2748 12.2733 12.2733 14.1604 14.1604 14.2712 14.2712 14.3975 14.3975 k = 0.5000 0.5000 0.1786 ( 1460 PWs) bands (ev): -17.4093 -17.4093 -4.4760 -4.4760 -2.8210 -2.8210 -2.1387 -2.1387 -1.7671 -1.7671 7.2585 7.2585 7.2989 7.2989 8.1478 8.1478 12.4056 12.4056 14.2485 14.2485 14.3653 14.3653 14.5740 14.5740 k = 0.5000 0.5000 0.1905 ( 1460 PWs) bands (ev): -17.4061 -17.4061 -4.4757 -4.4757 -2.8112 -2.8112 -2.1655 -2.1655 -1.7518 -1.7518 7.1905 7.1905 7.2373 7.2373 8.0221 8.0221 12.5453 12.5453 14.3399 14.3399 14.4627 14.4627 14.7513 14.7513 k = 0.5000 0.5000 0.2024 ( 1452 PWs) bands (ev): -17.4029 -17.4029 -4.4755 -4.4755 -2.8010 -2.8010 -2.1926 -2.1926 -1.7358 -1.7358 7.1217 7.1217 7.1752 7.1752 7.8983 7.8983 12.6919 12.6919 14.4345 14.4345 14.5632 14.5632 14.9289 14.9289 k = 0.5000 0.5000 0.2143 ( 1460 PWs) bands (ev): -17.3995 -17.3995 -4.4755 -4.4755 -2.7906 -2.7906 -2.2198 -2.2198 -1.7194 -1.7194 7.0526 7.0526 7.1127 7.1127 7.7768 7.7768 12.8453 12.8453 14.5317 14.5317 14.6663 14.6663 15.1059 15.1059 k = 0.5000 0.5000 0.2262 ( 1460 PWs) bands (ev): -17.3961 -17.3961 -4.4757 -4.4757 -2.7799 -2.7799 -2.2470 -2.2470 -1.7025 -1.7025 6.9835 6.9835 7.0504 7.0504 7.6578 7.6578 13.0049 13.0049 14.6315 14.6315 14.7718 14.7718 15.2817 15.2817 k = 0.5000 0.5000 0.2381 ( 1452 PWs) bands (ev): -17.3926 -17.3926 -4.4761 -4.4761 -2.7690 -2.7690 -2.2740 -2.2740 -1.6853 -1.6853 6.9148 6.9148 6.9886 6.9886 7.5419 7.5419 13.1706 13.1706 14.7337 14.7337 14.8795 14.8795 15.4558 15.4558 k = 0.5000 0.5000 0.2500 ( 1452 PWs) bands (ev): -17.3891 -17.3891 -4.4767 -4.4767 -2.7581 -2.7581 -2.3006 -2.3006 -1.6677 -1.6677 6.8468 6.8468 6.9275 6.9275 7.4293 7.4293 13.3418 13.3418 14.8381 14.8381 14.9891 14.9891 15.6274 15.6274 k = 0.5000 0.5000 0.2619 ( 1452 PWs) bands (ev): -17.3856 -17.3856 -4.4775 -4.4775 -2.7470 -2.7470 -2.3266 -2.3266 -1.6501 -1.6501 6.7799 6.7799 6.8674 6.8674 7.3202 7.3202 13.5182 13.5182 14.9445 14.9445 15.1004 15.1004 15.7960 15.7960 k = 0.5000 0.5000 0.2738 ( 1452 PWs) bands (ev): -17.3822 -17.3822 -4.4785 -4.4785 -2.7360 -2.7360 -2.3520 -2.3520 -1.6323 -1.6323 6.7142 6.7142 6.8087 6.8087 7.2150 7.2150 13.6993 13.6993 15.0528 15.0528 15.2133 15.2133 15.9609 15.9609 k = 0.5000 0.5000 0.2857 ( 1452 PWs) bands (ev): -17.3787 -17.3787 -4.4798 -4.4798 -2.7250 -2.7250 -2.3766 -2.3766 -1.6145 -1.6145 6.6501 6.6501 6.7515 6.7515 7.1140 7.1140 13.8845 13.8845 15.1631 15.1631 15.3275 15.3275 16.1216 16.1216 k = 0.5000 0.5000 0.2976 ( 1456 PWs) bands (ev): -17.3753 -17.3753 -4.4812 -4.4812 -2.7141 -2.7141 -2.4002 -2.4002 -1.5969 -1.5969 6.5877 6.5877 6.6961 6.6961 7.0173 7.0173 14.0734 14.0734 15.2752 15.2752 15.4430 15.4430 16.2775 16.2775 k = 0.5000 0.5000 0.3095 ( 1456 PWs) bands (ev): -17.3720 -17.3720 -4.4828 -4.4828 -2.7034 -2.7034 -2.4229 -2.4229 -1.5795 -1.5795 6.5274 6.5274 6.6428 6.6428 6.9251 6.9251 14.2652 14.2652 15.3893 15.3893 15.5596 15.5596 16.4279 16.4279 k = 0.5000 0.5000 0.3214 ( 1456 PWs) bands (ev): -17.3688 -17.3688 -4.4845 -4.4845 -2.6930 -2.6930 -2.4444 -2.4444 -1.5624 -1.5624 6.4693 6.4693 6.5917 6.5917 6.8378 6.8378 14.4591 14.4591 15.5054 15.5054 15.6773 15.6773 16.5724 16.5724 k = 0.5000 0.5000 0.3333 ( 1456 PWs) bands (ev): -17.3657 -17.3657 -4.4864 -4.4864 -2.6829 -2.6829 -2.4647 -2.4647 -1.5458 -1.5458 6.4137 6.4137 6.5430 6.5430 6.7555 6.7555 14.6544 14.6544 15.6238 15.6238 15.7958 15.7958 16.7104 16.7104 k = 0.5000 0.5000 0.3452 ( 1456 PWs) bands (ev): -17.3627 -17.3627 -4.4884 -4.4884 -2.6731 -2.6731 -2.4837 -2.4837 -1.5297 -1.5297 6.3607 6.3607 6.4970 6.4970 6.6784 6.6784 14.8498 14.8498 15.7448 15.7448 15.9151 15.9151 16.8414 16.8414 k = 0.5000 0.5000 0.3571 ( 1472 PWs) bands (ev): -17.3599 -17.3599 -4.4905 -4.4905 -2.6638 -2.6638 -2.5015 -2.5015 -1.5143 -1.5143 6.3104 6.3104 6.4536 6.4536 6.6066 6.6066 15.0439 15.0439 15.8689 15.8689 16.0352 16.0352 16.9648 16.9648 k = 0.5000 0.5000 0.3690 ( 1464 PWs) bands (ev): -17.3572 -17.3572 -4.4926 -4.4926 -2.6550 -2.6550 -2.5179 -2.5179 -1.4996 -1.4996 6.2632 6.2632 6.4133 6.4133 6.5403 6.5403 15.2352 15.2352 15.9968 15.9968 16.1559 16.1559 17.0801 17.0801 k = 0.5000 0.5000 0.3810 ( 1464 PWs) bands (ev): -17.3547 -17.3547 -4.4947 -4.4947 -2.6468 -2.6468 -2.5329 -2.5329 -1.4859 -1.4859 6.2191 6.2191 6.3759 6.3759 6.4797 6.4797 15.4216 15.4216 16.1293 16.1293 16.2773 16.2773 17.1869 17.1869 k = 0.5000 0.5000 0.3929 ( 1456 PWs) bands (ev): -17.3524 -17.3524 -4.4968 -4.4968 -2.6391 -2.6391 -2.5465 -2.5465 -1.4730 -1.4730 6.1784 6.1784 6.3418 6.3418 6.4248 6.4248 15.6008 15.6008 16.2673 16.2673 16.3991 16.3991 17.2848 17.2848 k = 0.5000 0.5000 0.4048 ( 1456 PWs) bands (ev): -17.3503 -17.3503 -4.4988 -4.4988 -2.6321 -2.6321 -2.5587 -2.5587 -1.4613 -1.4613 6.1412 6.1412 6.3110 6.3110 6.3757 6.3757 15.7702 15.7702 16.4112 16.4112 16.5214 16.5214 17.3733 17.3733 k = 0.5000 0.5000 0.4167 ( 1456 PWs) bands (ev): -17.3484 -17.3484 -4.5006 -4.5006 -2.6259 -2.6259 -2.5695 -2.5695 -1.4507 -1.4507 6.1077 6.1077 6.2835 6.2835 6.3325 6.3325 15.9277 15.9277 16.5610 16.5610 16.6439 16.6439 17.4520 17.4520 k = 0.5000 0.5000 0.4286 ( 1456 PWs) bands (ev): -17.3467 -17.3467 -4.5023 -4.5023 -2.6203 -2.6203 -2.5788 -2.5788 -1.4413 -1.4413 6.0781 6.0781 6.2595 6.2595 6.2951 6.2951 16.0713 16.0713 16.7154 16.7154 16.7665 16.7665 17.5205 17.5205 k = 0.5000 0.5000 0.4405 ( 1464 PWs) bands (ev): -17.3453 -17.3453 -4.5038 -4.5038 -2.6156 -2.6156 -2.5867 -2.5867 -1.4332 -1.4332 6.0527 6.0527 6.2391 6.2391 6.2635 6.2635 16.1995 16.1995 16.8713 16.8713 16.8890 16.8890 17.5784 17.5784 k = 0.5000 0.5000 0.4524 ( 1472 PWs) bands (ev): -17.3441 -17.3441 -4.5051 -4.5051 -2.6116 -2.6116 -2.5931 -2.5931 -1.4266 -1.4266 6.0317 6.0317 6.2223 6.2223 6.2378 6.2378 16.3110 16.3110 17.0108 17.0108 17.0237 17.0237 17.6247 17.6247 k = 0.5000 0.5000 0.4643 ( 1472 PWs) bands (ev): -17.3432 -17.3432 -4.5061 -4.5061 -2.6086 -2.6086 -2.5981 -2.5981 -1.4213 -1.4213 6.0151 6.0151 6.2092 6.2092 6.2179 6.2179 16.4035 16.4035 17.1310 17.1310 17.1654 17.1654 17.6579 17.6579 k = 0.5000 0.5000 0.4762 ( 1472 PWs) bands (ev): -17.3425 -17.3425 -4.5069 -4.5069 -2.6063 -2.6063 -2.6017 -2.6017 -1.4175 -1.4175 6.0031 6.0031 6.1998 6.1998 6.2036 6.2036 16.4741 16.4741 17.2471 17.2471 17.2863 17.2863 17.6715 17.6715 k = 0.5000 0.5000 0.4881 ( 1472 PWs) bands (ev): -17.3421 -17.3421 -4.5073 -4.5073 -2.6050 -2.6050 -2.6038 -2.6038 -1.4152 -1.4152 5.9959 5.9959 6.1942 6.1942 6.1951 6.1951 16.5189 16.5189 17.3507 17.3507 17.3718 17.3718 17.6474 17.6474 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -17.3420 -17.3420 -4.5075 -4.5075 -2.6046 -2.6046 -2.6046 -2.6046 -1.4145 -1.4145 5.9935 5.9935 6.1923 6.1923 6.1923 6.1923 16.5343 16.5343 17.4038 17.4038 17.4038 17.4038 17.6139 17.6139 Writing output data file BaSe.save init_run : 0.11s CPU 0.21s WALL ( 1 calls) electrons : 34.05s CPU 34.92s 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 : 34.04s CPU 34.92s 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 : 0.02s CPU 0.01s WALL ( 322 calls) cegterg : 32.04s CPU 32.67s WALL ( 396 calls) Called by sum_band: Called by *egterg: h_psi : 12.70s CPU 13.66s WALL ( 6718 calls) s_psi : 0.47s CPU 0.50s WALL ( 6718 calls) g_psi : 0.05s CPU 0.04s WALL ( 6000 calls) cdiaghg : 17.58s CPU 17.33s WALL ( 6322 calls) cegterg:over : 1.01s CPU 0.97s WALL ( 6000 calls) cegterg:upda : 0.69s CPU 0.78s WALL ( 6000 calls) cegterg:last : 0.42s CPU 0.39s WALL ( 1079 calls) cdiaghg:chol : 0.84s CPU 0.87s WALL ( 6322 calls) cdiaghg:inve : 0.30s CPU 0.25s WALL ( 6322 calls) cdiaghg:para : 1.10s CPU 1.16s WALL ( 12644 calls) Called by h_psi: h_psi:vloc : 11.58s CPU 12.43s WALL ( 6718 calls) h_psi:vnl : 1.10s CPU 1.21s WALL ( 6718 calls) add_vuspsi : 0.58s CPU 0.63s WALL ( 6718 calls) General routines calbec : 0.51s CPU 0.56s WALL ( 6718 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.03s CPU 11.83s WALL ( 333128 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.09s WALL ( 644 calls) Parallel routines fft_scatter : 5.84s CPU 6.29s WALL ( 333151 calls) PWSCF : 39.91s CPU 47.67s WALL This run was terminated on: 14: 2:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=