Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:59 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: ./SiB6.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 43 23 7 1305 517 85 Max 44 24 8 1310 528 88 Sum 1581 853 261 47089 18805 3119 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 475.3863 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.804568 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) Si 4.00 28.08550 Si( 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= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484848 0.3484848), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 Dense grid: 47089 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18805 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 128, 30) NL pseudopotentials 0.12 Mb ( 64, 118) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1310) G-vector shells 0.00 Mb ( 313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 128, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.11 Mb ( 118, 2, 30) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SiB6.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 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 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 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 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.3 secs Computing kpt #: 23 total cpu time spent up to now is 4.4 secs Computing kpt #: 24 total cpu time spent up to now is 4.6 secs Computing kpt #: 25 total cpu time spent up to now is 4.8 secs Computing kpt #: 26 total cpu time spent up to now is 4.9 secs Computing kpt #: 27 total cpu time spent up to now is 5.0 secs Computing kpt #: 28 total cpu time spent up to now is 5.1 secs Computing kpt #: 29 total cpu time spent up to now is 5.3 secs Computing kpt #: 30 total cpu time spent up to now is 5.4 secs Computing kpt #: 31 total cpu time spent up to now is 5.5 secs Computing kpt #: 32 total cpu time spent up to now is 5.7 secs Computing kpt #: 33 total cpu time spent up to now is 5.8 secs Computing kpt #: 34 total cpu time spent up to now is 5.9 secs Computing kpt #: 35 total cpu time spent up to now is 6.0 secs Computing kpt #: 36 total cpu time spent up to now is 6.1 secs Computing kpt #: 37 total cpu time spent up to now is 6.2 secs Computing kpt #: 38 total cpu time spent up to now is 6.4 secs Computing kpt #: 39 total cpu time spent up to now is 6.5 secs Computing kpt #: 40 total cpu time spent up to now is 6.6 secs Computing kpt #: 41 total cpu time spent up to now is 6.7 secs Computing kpt #: 42 total cpu time spent up to now is 6.8 secs Computing kpt #: 43 total cpu time spent up to now is 6.9 secs Computing kpt #: 44 total cpu time spent up to now is 7.0 secs Computing kpt #: 45 total cpu time spent up to now is 7.1 secs Computing kpt #: 46 total cpu time spent up to now is 7.3 secs Computing kpt #: 47 total cpu time spent up to now is 7.4 secs Computing kpt #: 48 total cpu time spent up to now is 7.5 secs Computing kpt #: 49 total cpu time spent up to now is 7.6 secs Computing kpt #: 50 total cpu time spent up to now is 7.7 secs Computing kpt #: 51 total cpu time spent up to now is 7.9 secs Computing kpt #: 52 total cpu time spent up to now is 8.0 secs Computing kpt #: 53 total cpu time spent up to now is 8.1 secs Computing kpt #: 54 total cpu time spent up to now is 8.2 secs Computing kpt #: 55 total cpu time spent up to now is 8.3 secs Computing kpt #: 56 total cpu time spent up to now is 8.4 secs Computing kpt #: 57 total cpu time spent up to now is 8.6 secs Computing kpt #: 58 total cpu time spent up to now is 8.7 secs Computing kpt #: 59 total cpu time spent up to now is 8.8 secs Computing kpt #: 60 total cpu time spent up to now is 8.9 secs Computing kpt #: 61 total cpu time spent up to now is 9.0 secs Computing kpt #: 62 total cpu time spent up to now is 9.1 secs Computing kpt #: 63 total cpu time spent up to now is 9.3 secs Computing kpt #: 64 total cpu time spent up to now is 9.4 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.7 secs Computing kpt #: 68 total cpu time spent up to now is 9.9 secs Computing kpt #: 69 total cpu time spent up to now is 10.0 secs Computing kpt #: 70 total cpu time spent up to now is 10.1 secs Computing kpt #: 71 total cpu time spent up to now is 10.3 secs Computing kpt #: 72 total cpu time spent up to now is 10.4 secs Computing kpt #: 73 total cpu time spent up to now is 10.5 secs Computing kpt #: 74 total cpu time spent up to now is 10.7 secs Computing kpt #: 75 total cpu time spent up to now is 10.8 secs Computing kpt #: 76 total cpu time spent up to now is 11.0 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 11.6 secs Computing kpt #: 79 total cpu time spent up to now is 11.9 secs Computing kpt #: 80 total cpu time spent up to now is 12.1 secs Computing kpt #: 81 total cpu time spent up to now is 12.2 secs Computing kpt #: 82 total cpu time spent up to now is 12.5 secs Computing kpt #: 83 total cpu time spent up to now is 12.8 secs Computing kpt #: 84 total cpu time spent up to now is 13.1 secs Computing kpt #: 85 total cpu time spent up to now is 13.3 secs Computing kpt #: 86 total cpu time spent up to now is 13.5 secs Computing kpt #: 87 total cpu time spent up to now is 13.7 secs Computing kpt #: 88 total cpu time spent up to now is 13.9 secs Computing kpt #: 89 total cpu time spent up to now is 14.1 secs Computing kpt #: 90 total cpu time spent up to now is 14.3 secs Computing kpt #: 91 total cpu time spent up to now is 14.4 secs Computing kpt #: 92 total cpu time spent up to now is 14.6 secs Computing kpt #: 93 total cpu time spent up to now is 14.8 secs Computing kpt #: 94 total cpu time spent up to now is 15.0 secs Computing kpt #: 95 total cpu time spent up to now is 15.2 secs Computing kpt #: 96 total cpu time spent up to now is 15.3 secs Computing kpt #: 97 total cpu time spent up to now is 15.5 secs Computing kpt #: 98 total cpu time spent up to now is 15.7 secs Computing kpt #: 99 total cpu time spent up to now is 15.9 secs Computing kpt #: 100 total cpu time spent up to now is 16.0 secs Computing kpt #: 101 total cpu time spent up to now is 16.2 secs Computing kpt #: 102 total cpu time spent up to now is 16.4 secs Computing kpt #: 103 total cpu time spent up to now is 16.6 secs Computing kpt #: 104 total cpu time spent up to now is 16.8 secs Computing kpt #: 105 total cpu time spent up to now is 16.9 secs Computing kpt #: 106 total cpu time spent up to now is 17.1 secs Computing kpt #: 107 total cpu time spent up to now is 17.3 secs Computing kpt #: 108 total cpu time spent up to now is 17.4 secs Computing kpt #: 109 total cpu time spent up to now is 17.6 secs Computing kpt #: 110 total cpu time spent up to now is 17.8 secs Computing kpt #: 111 total cpu time spent up to now is 17.9 secs Computing kpt #: 112 total cpu time spent up to now is 18.1 secs Computing kpt #: 113 total cpu time spent up to now is 18.3 secs Computing kpt #: 114 total cpu time spent up to now is 18.5 secs Computing kpt #: 115 total cpu time spent up to now is 18.7 secs Computing kpt #: 116 total cpu time spent up to now is 18.8 secs Computing kpt #: 117 total cpu time spent up to now is 19.0 secs Computing kpt #: 118 total cpu time spent up to now is 19.2 secs Computing kpt #: 119 total cpu time spent up to now is 19.4 secs Computing kpt #: 120 total cpu time spent up to now is 19.6 secs Computing kpt #: 121 total cpu time spent up to now is 19.7 secs Computing kpt #: 122 total cpu time spent up to now is 19.9 secs Computing kpt #: 123 total cpu time spent up to now is 20.1 secs Computing kpt #: 124 total cpu time spent up to now is 20.3 secs Computing kpt #: 125 total cpu time spent up to now is 20.5 secs Computing kpt #: 126 total cpu time spent up to now is 20.7 secs Computing kpt #: 127 total cpu time spent up to now is 20.9 secs Computing kpt #: 128 total cpu time spent up to now is 21.1 secs Computing kpt #: 129 total cpu time spent up to now is 21.4 secs Computing kpt #: 130 total cpu time spent up to now is 21.6 secs Computing kpt #: 131 total cpu time spent up to now is 21.9 secs Computing kpt #: 132 total cpu time spent up to now is 22.2 secs Computing kpt #: 133 total cpu time spent up to now is 22.3 secs Computing kpt #: 134 total cpu time spent up to now is 22.5 secs Computing kpt #: 135 total cpu time spent up to now is 22.6 secs Computing kpt #: 136 total cpu time spent up to now is 22.7 secs Computing kpt #: 137 total cpu time spent up to now is 22.8 secs Computing kpt #: 138 total cpu time spent up to now is 23.0 secs Computing kpt #: 139 total cpu time spent up to now is 23.2 secs Computing kpt #: 140 total cpu time spent up to now is 23.3 secs Computing kpt #: 141 total cpu time spent up to now is 23.5 secs Computing kpt #: 142 total cpu time spent up to now is 23.7 secs Computing kpt #: 143 total cpu time spent up to now is 23.8 secs Computing kpt #: 144 total cpu time spent up to now is 24.0 secs Computing kpt #: 145 total cpu time spent up to now is 24.2 secs Computing kpt #: 146 total cpu time spent up to now is 24.3 secs Computing kpt #: 147 total cpu time spent up to now is 24.5 secs Computing kpt #: 148 total cpu time spent up to now is 24.7 secs Computing kpt #: 149 total cpu time spent up to now is 24.8 secs Computing kpt #: 150 total cpu time spent up to now is 25.0 secs Computing kpt #: 151 total cpu time spent up to now is 25.1 secs Computing kpt #: 152 total cpu time spent up to now is 25.3 secs Computing kpt #: 153 total cpu time spent up to now is 25.5 secs Computing kpt #: 154 total cpu time spent up to now is 25.6 secs Computing kpt #: 155 total cpu time spent up to now is 25.8 secs Computing kpt #: 156 total cpu time spent up to now is 25.9 secs Computing kpt #: 157 total cpu time spent up to now is 26.1 secs Computing kpt #: 158 total cpu time spent up to now is 26.2 secs Computing kpt #: 159 total cpu time spent up to now is 26.3 secs Computing kpt #: 160 total cpu time spent up to now is 26.4 secs Computing kpt #: 161 total cpu time spent up to now is 26.5 secs Computing kpt #: 162 total cpu time spent up to now is 26.7 secs Computing kpt #: 163 total cpu time spent up to now is 26.8 secs Computing kpt #: 164 total cpu time spent up to now is 26.9 secs Computing kpt #: 165 total cpu time spent up to now is 27.1 secs Computing kpt #: 166 total cpu time spent up to now is 27.2 secs Computing kpt #: 167 total cpu time spent up to now is 27.3 secs Computing kpt #: 168 total cpu time spent up to now is 27.5 secs Computing kpt #: 169 total cpu time spent up to now is 27.6 secs Computing kpt #: 170 total cpu time spent up to now is 27.8 secs Computing kpt #: 171 total cpu time spent up to now is 27.9 secs Computing kpt #: 172 total cpu time spent up to now is 28.1 secs Computing kpt #: 173 total cpu time spent up to now is 28.2 secs Computing kpt #: 174 total cpu time spent up to now is 28.4 secs Computing kpt #: 175 total cpu time spent up to now is 28.5 secs Computing kpt #: 176 total cpu time spent up to now is 28.6 secs Computing kpt #: 177 total cpu time spent up to now is 28.8 secs Computing kpt #: 178 total cpu time spent up to now is 28.9 secs Computing kpt #: 179 total cpu time spent up to now is 29.1 secs Computing kpt #: 180 total cpu time spent up to now is 29.2 secs Computing kpt #: 181 total cpu time spent up to now is 29.4 secs Computing kpt #: 182 total cpu time spent up to now is 29.5 secs Computing kpt #: 183 total cpu time spent up to now is 29.7 secs Computing kpt #: 184 total cpu time spent up to now is 29.9 secs Computing kpt #: 185 total cpu time spent up to now is 30.1 secs Computing kpt #: 186 total cpu time spent up to now is 30.3 secs Computing kpt #: 187 total cpu time spent up to now is 30.5 secs Computing kpt #: 188 total cpu time spent up to now is 30.7 secs Computing kpt #: 189 total cpu time spent up to now is 30.8 secs Computing kpt #: 190 total cpu time spent up to now is 31.0 secs Computing kpt #: 191 total cpu time spent up to now is 31.1 secs Computing kpt #: 192 total cpu time spent up to now is 31.3 secs Computing kpt #: 193 total cpu time spent up to now is 31.4 secs Computing kpt #: 194 total cpu time spent up to now is 31.5 secs Computing kpt #: 195 total cpu time spent up to now is 31.6 secs Computing kpt #: 196 total cpu time spent up to now is 31.8 secs Computing kpt #: 197 total cpu time spent up to now is 31.9 secs Computing kpt #: 198 total cpu time spent up to now is 32.0 secs Computing kpt #: 199 total cpu time spent up to now is 32.1 secs Computing kpt #: 200 total cpu time spent up to now is 32.2 secs Computing kpt #: 201 total cpu time spent up to now is 32.3 secs Computing kpt #: 202 total cpu time spent up to now is 32.5 secs Computing kpt #: 203 total cpu time spent up to now is 32.6 secs Computing kpt #: 204 total cpu time spent up to now is 32.7 secs Computing kpt #: 205 total cpu time spent up to now is 32.8 secs Computing kpt #: 206 total cpu time spent up to now is 32.9 secs Computing kpt #: 207 total cpu time spent up to now is 33.0 secs Computing kpt #: 208 total cpu time spent up to now is 33.1 secs Computing kpt #: 209 total cpu time spent up to now is 33.2 secs Computing kpt #: 210 total cpu time spent up to now is 33.4 secs Computing kpt #: 211 total cpu time spent up to now is 33.5 secs Computing kpt #: 212 total cpu time spent up to now is 33.6 secs Computing kpt #: 213 total cpu time spent up to now is 33.8 secs Computing kpt #: 214 total cpu time spent up to now is 33.9 secs Computing kpt #: 215 total cpu time spent up to now is 34.1 secs Computing kpt #: 216 total cpu time spent up to now is 34.2 secs Computing kpt #: 217 total cpu time spent up to now is 34.4 secs Computing kpt #: 218 total cpu time spent up to now is 34.6 secs Computing kpt #: 219 total cpu time spent up to now is 34.8 secs Computing kpt #: 220 total cpu time spent up to now is 35.0 secs Computing kpt #: 221 total cpu time spent up to now is 35.2 secs Computing kpt #: 222 total cpu time spent up to now is 35.4 secs Computing kpt #: 223 total cpu time spent up to now is 35.5 secs Computing kpt #: 224 total cpu time spent up to now is 35.6 secs Computing kpt #: 225 total cpu time spent up to now is 35.7 secs Computing kpt #: 226 total cpu time spent up to now is 35.9 secs Computing kpt #: 227 total cpu time spent up to now is 36.0 secs Computing kpt #: 228 total cpu time spent up to now is 36.1 secs Computing kpt #: 229 total cpu time spent up to now is 36.3 secs Computing kpt #: 230 total cpu time spent up to now is 36.4 secs Computing kpt #: 231 total cpu time spent up to now is 36.5 secs Computing kpt #: 232 total cpu time spent up to now is 36.6 secs Computing kpt #: 233 total cpu time spent up to now is 36.8 secs Computing kpt #: 234 total cpu time spent up to now is 36.9 secs Computing kpt #: 235 total cpu time spent up to now is 37.0 secs Computing kpt #: 236 total cpu time spent up to now is 37.1 secs Computing kpt #: 237 total cpu time spent up to now is 37.2 secs Computing kpt #: 238 total cpu time spent up to now is 37.3 secs Computing kpt #: 239 total cpu time spent up to now is 37.5 secs Computing kpt #: 240 total cpu time spent up to now is 37.6 secs Computing kpt #: 241 total cpu time spent up to now is 37.7 secs Computing kpt #: 242 total cpu time spent up to now is 37.8 secs Computing kpt #: 243 total cpu time spent up to now is 37.9 secs Computing kpt #: 244 total cpu time spent up to now is 38.0 secs Computing kpt #: 245 total cpu time spent up to now is 38.2 secs Computing kpt #: 246 total cpu time spent up to now is 38.3 secs Computing kpt #: 247 total cpu time spent up to now is 38.4 secs Computing kpt #: 248 total cpu time spent up to now is 38.5 secs Computing kpt #: 249 total cpu time spent up to now is 38.6 secs Computing kpt #: 250 total cpu time spent up to now is 38.7 secs Computing kpt #: 251 total cpu time spent up to now is 38.8 secs Computing kpt #: 252 total cpu time spent up to now is 39.0 secs Computing kpt #: 253 total cpu time spent up to now is 39.1 secs Computing kpt #: 254 total cpu time spent up to now is 39.2 secs Computing kpt #: 255 total cpu time spent up to now is 39.3 secs Computing kpt #: 256 total cpu time spent up to now is 39.4 secs Computing kpt #: 257 total cpu time spent up to now is 39.5 secs Computing kpt #: 258 total cpu time spent up to now is 39.8 secs Computing kpt #: 259 total cpu time spent up to now is 39.9 secs Computing kpt #: 260 total cpu time spent up to now is 40.1 secs Computing kpt #: 261 total cpu time spent up to now is 40.3 secs Computing kpt #: 262 total cpu time spent up to now is 40.6 secs Computing kpt #: 263 total cpu time spent up to now is 40.9 secs Computing kpt #: 264 total cpu time spent up to now is 41.2 secs Computing kpt #: 265 total cpu time spent up to now is 41.5 secs Computing kpt #: 266 total cpu time spent up to now is 41.8 secs Computing kpt #: 267 total cpu time spent up to now is 42.1 secs Computing kpt #: 268 total cpu time spent up to now is 42.3 secs Computing kpt #: 269 total cpu time spent up to now is 42.6 secs Computing kpt #: 270 total cpu time spent up to now is 42.8 secs Computing kpt #: 271 total cpu time spent up to now is 43.1 secs Computing kpt #: 272 total cpu time spent up to now is 43.3 secs Computing kpt #: 273 total cpu time spent up to now is 43.5 secs Computing kpt #: 274 total cpu time spent up to now is 43.7 secs Computing kpt #: 275 total cpu time spent up to now is 43.9 secs Computing kpt #: 276 total cpu time spent up to now is 44.1 secs Computing kpt #: 277 total cpu time spent up to now is 44.3 secs Computing kpt #: 278 total cpu time spent up to now is 44.5 secs Computing kpt #: 279 total cpu time spent up to now is 44.7 secs Computing kpt #: 280 total cpu time spent up to now is 44.9 secs Computing kpt #: 281 total cpu time spent up to now is 45.1 secs Computing kpt #: 282 total cpu time spent up to now is 45.2 secs Computing kpt #: 283 total cpu time spent up to now is 45.4 secs Computing kpt #: 284 total cpu time spent up to now is 45.5 secs Computing kpt #: 285 total cpu time spent up to now is 45.7 secs Computing kpt #: 286 total cpu time spent up to now is 45.8 secs Computing kpt #: 287 total cpu time spent up to now is 45.9 secs Computing kpt #: 288 total cpu time spent up to now is 46.1 secs Computing kpt #: 289 total cpu time spent up to now is 46.2 secs Computing kpt #: 290 total cpu time spent up to now is 46.3 secs Computing kpt #: 291 total cpu time spent up to now is 46.4 secs Computing kpt #: 292 total cpu time spent up to now is 46.5 secs Computing kpt #: 293 total cpu time spent up to now is 46.7 secs Computing kpt #: 294 total cpu time spent up to now is 46.8 secs Computing kpt #: 295 total cpu time spent up to now is 46.9 secs Computing kpt #: 296 total cpu time spent up to now is 47.0 secs Computing kpt #: 297 total cpu time spent up to now is 47.1 secs ethr = 4.55E-08, avg # of iterations = 18.8 total cpu time spent up to now is 47.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -8.1158 -8.1158 -1.9517 -1.9517 -0.0352 -0.0352 -0.0337 -0.0337 -0.0337 -0.0337 2.3613 2.3613 2.3613 2.3613 3.6959 3.6959 6.6529 6.6529 6.6529 6.6529 6.6550 6.6550 8.2973 8.2973 8.3382 8.3382 8.3382 8.3382 10.5254 10.5263 k = 0.0000 0.0128-0.0000 ( 2333 PWs) bands (ev): -8.1153 -8.1153 -1.9545 -1.9545 -0.0356 -0.0356 -0.0336 -0.0336 -0.0329 -0.0329 2.3618 2.3618 2.3675 2.3675 3.6933 3.6933 6.6442 6.6442 6.6456 6.6456 6.6540 6.6540 8.3012 8.3012 8.3409 8.3409 8.3433 8.3433 10.5191 10.5192 k = 0.0000 0.0256-0.0000 ( 2341 PWs) bands (ev): -8.1138 -8.1138 -1.9627 -1.9627 -0.0388 -0.0388 -0.0312 -0.0312 -0.0303 -0.0303 2.3632 2.3632 2.3862 2.3862 3.6856 3.6856 6.6187 6.6187 6.6203 6.6203 6.6548 6.6548 8.3117 8.3117 8.3500 8.3500 8.3584 8.3584 10.4994 10.4994 k = 0.0000 0.0385-0.0000 ( 2345 PWs) bands (ev): -8.1112 -8.1112 -1.9764 -1.9764 -0.0440 -0.0440 -0.0270 -0.0270 -0.0261 -0.0261 2.3656 2.3656 2.4168 2.4168 3.6729 3.6729 6.5775 6.5775 6.5794 6.5794 6.6563 6.6563 8.3253 8.3253 8.3675 8.3675 8.3824 8.3824 10.4671 10.4671 k = 0.0000 0.0513-0.0000 ( 2345 PWs) bands (ev): -8.1077 -8.1077 -1.9954 -1.9954 -0.0508 -0.0508 -0.0211 -0.0211 -0.0201 -0.0201 2.3690 2.3690 2.4588 2.4588 3.6553 3.6553 6.5225 6.5225 6.5247 6.5247 6.6583 6.6583 8.3394 8.3394 8.3946 8.3946 8.4136 8.4136 10.4234 10.4234 k = 0.0000 0.0641-0.0000 ( 2341 PWs) bands (ev): -8.1031 -8.1031 -2.0196 -2.0196 -0.0584 -0.0584 -0.0135 -0.0135 -0.0125 -0.0125 2.3733 2.3733 2.5114 2.5114 3.6329 3.6329 6.4556 6.4556 6.4582 6.4582 6.6609 6.6609 8.3541 8.3541 8.4292 8.4292 8.4505 8.4505 10.3695 10.3695 k = 0.0000 0.0769-0.0000 ( 2349 PWs) bands (ev): -8.0976 -8.0976 -2.0488 -2.0488 -0.0663 -0.0663 -0.0042 -0.0042 -0.0033 -0.0033 2.3786 2.3786 2.5736 2.5736 3.6062 3.6062 6.3789 6.3789 6.3818 6.3818 6.6641 6.6641 8.3700 8.3700 8.4689 8.4689 8.4913 8.4913 10.3068 10.3068 k = 0.0000 0.0897-0.0000 ( 2357 PWs) bands (ev): -8.0911 -8.0911 -2.0827 -2.0827 -0.0739 -0.0739 0.0067 0.0067 0.0076 0.0076 2.3847 2.3847 2.6446 2.6446 3.5754 3.5754 6.2943 6.2943 6.2975 6.2975 6.6678 6.6678 8.3876 8.3876 8.5117 8.5117 8.5347 8.5347 10.2367 10.2367 k = 0.0000 0.1026-0.0000 ( 2357 PWs) bands (ev): -8.0837 -8.0837 -2.1211 -2.1211 -0.0807 -0.0807 0.0192 0.0192 0.0201 0.0201 2.3917 2.3917 2.7230 2.7230 3.5411 3.5411 6.2032 6.2032 6.2067 6.2067 6.6721 6.6721 8.4069 8.4069 8.5562 8.5562 8.5795 8.5795 10.1606 10.1606 k = 0.0000 0.1154-0.0000 ( 2357 PWs) bands (ev): -8.0754 -8.0754 -2.1637 -2.1637 -0.0861 -0.0861 0.0333 0.0333 0.0342 0.0342 2.3995 2.3995 2.8076 2.8076 3.5039 3.5039 6.1073 6.1073 6.1110 6.1110 6.6768 6.6768 8.4279 8.4279 8.6015 8.6015 8.6250 8.6250 10.0796 10.0796 k = 0.0000 0.1282-0.0000 ( 2353 PWs) bands (ev): -8.0662 -8.0662 -2.2101 -2.2101 -0.0898 -0.0898 0.0490 0.0490 0.0498 0.0498 2.4082 2.4082 2.8967 2.8967 3.4650 3.4650 6.0076 6.0076 6.0115 6.0115 6.6820 6.6820 8.4502 8.4502 8.6469 8.6469 8.6705 8.6705 9.9950 9.9950 k = 0.0000 0.1410-0.0000 ( 2345 PWs) bands (ev): -8.0562 -8.0562 -2.2598 -2.2598 -0.0915 -0.0915 0.0661 0.0661 0.0669 0.0669 2.4176 2.4176 2.9873 2.9873 3.4269 3.4269 5.9051 5.9051 5.9092 5.9092 6.6876 6.6876 8.4739 8.4739 8.6919 8.6919 8.7156 8.7156 9.9077 9.9077 k = 0.0000 0.1538-0.0000 ( 2345 PWs) bands (ev): -8.0454 -8.0454 -2.3124 -2.3124 -0.0909 -0.0909 0.0846 0.0846 0.0855 0.0855 2.4277 2.4277 3.0730 3.0730 3.3954 3.3954 5.8007 5.8007 5.8050 5.8050 6.6936 6.6936 8.4985 8.4985 8.7364 8.7364 8.7601 8.7601 9.8186 9.8186 k = 0.0000 0.1667-0.0000 ( 2345 PWs) bands (ev): -8.0339 -8.0339 -2.3675 -2.3675 -0.0879 -0.0879 0.1046 0.1046 0.1054 0.1054 2.4384 2.4384 3.1370 3.1370 3.3870 3.3870 5.6952 5.6952 5.6996 5.6996 6.7000 6.7000 8.5240 8.5240 8.7802 8.7802 8.8040 8.8040 9.7284 9.7284 k = 0.0000 0.1795-0.0000 ( 2349 PWs) bands (ev): -8.0218 -8.0218 -2.4246 -2.4246 -0.0824 -0.0824 0.1258 0.1258 0.1266 0.1266 2.4498 2.4498 3.1530 3.1530 3.4276 3.4276 5.5891 5.5891 5.5936 5.5936 6.7068 6.7068 8.5502 8.5502 8.8233 8.8233 8.8471 8.8471 9.6379 9.6379 k = 0.0000 0.1923-0.0000 ( 2341 PWs) bands (ev): -8.0090 -8.0090 -2.4833 -2.4833 -0.0746 -0.0746 0.1483 0.1483 0.1491 0.1491 2.4618 2.4618 3.1266 3.1266 3.5114 3.5114 5.4829 5.4829 5.4876 5.4876 6.7138 6.7138 8.5767 8.5767 8.8656 8.8656 8.8895 8.8895 9.5476 9.5476 k = 0.0000 0.2051-0.0000 ( 2337 PWs) bands (ev): -7.9957 -7.9957 -2.5432 -2.5432 -0.0643 -0.0643 0.1720 0.1720 0.1727 0.1727 2.4742 2.4742 3.0810 3.0810 3.6147 3.6147 5.3773 5.3773 5.3821 5.3821 6.7211 6.7211 8.6035 8.6035 8.9072 8.9072 8.9312 8.9312 9.4580 9.4580 k = 0.0000 0.2179-0.0000 ( 2345 PWs) bands (ev): -7.9819 -7.9819 -2.6037 -2.6037 -0.0516 -0.0516 0.1967 0.1967 0.1974 0.1974 2.4870 2.4870 3.0274 3.0274 3.7262 3.7262 5.2725 5.2725 5.2774 5.2774 6.7285 6.7285 8.6303 8.6303 8.9482 8.9482 8.9722 8.9722 9.3696 9.3696 k = 0.0000 0.2308-0.0000 ( 2333 PWs) bands (ev): -7.9677 -7.9677 -2.6644 -2.6644 -0.0368 -0.0368 0.2225 0.2225 0.2231 0.2231 2.5002 2.5002 2.9696 2.9696 3.8418 3.8418 5.1691 5.1691 5.1741 5.1741 6.7362 6.7362 8.6570 8.6570 8.9886 8.9886 9.0127 9.0127 9.2827 9.2827 k = 0.0000 0.2436-0.0000 ( 2324 PWs) bands (ev): -7.9532 -7.9532 -2.7251 -2.7251 -0.0198 -0.0198 0.2491 0.2491 0.2496 0.2496 2.5136 2.5136 2.9094 2.9094 3.9594 3.9594 5.0673 5.0673 5.0723 5.0723 6.7439 6.7439 8.6834 8.6834 9.0284 9.0284 9.0526 9.0526 9.1978 9.1978 k = 0.0000 0.2564-0.0000 ( 2324 PWs) bands (ev): -7.9385 -7.9385 -2.7852 -2.7852 -0.0009 -0.0009 0.2764 0.2764 0.2769 0.2769 2.5273 2.5273 2.8477 2.8477 4.0779 4.0779 4.9674 4.9674 4.9726 4.9726 6.7517 6.7517 8.7093 8.7093 9.0676 9.0676 9.0919 9.0919 9.1152 9.1152 k = 0.0000 0.2692-0.0000 ( 2328 PWs) bands (ev): -7.9236 -7.9236 -2.8445 -2.8445 0.0197 0.0197 0.3043 0.3043 0.3048 0.3048 2.5410 2.5410 2.7853 2.7853 4.1962 4.1962 4.8699 4.8699 4.8752 4.8752 6.7595 6.7595 8.7345 8.7345 9.0352 9.0352 9.1063 9.1063 9.1307 9.1307 k = 0.0000 0.2821-0.0000 ( 2320 PWs) bands (ev): -7.9087 -7.9087 -2.9026 -2.9026 0.0420 0.0420 0.3327 0.3327 0.3331 0.3331 2.5547 2.5547 2.7226 2.7226 4.3137 4.3137 4.7751 4.7751 4.7804 4.7804 6.7673 6.7673 8.7590 8.7590 8.9579 8.9579 9.1443 9.1443 9.1690 9.1690 k = 0.0000 0.2949-0.0000 ( 2320 PWs) bands (ev): -7.8938 -7.8938 -2.9591 -2.9591 0.0657 0.0657 0.3613 0.3613 0.3617 0.3617 2.5684 2.5684 2.6600 2.6600 4.4297 4.4297 4.6831 4.6831 4.6885 4.6885 6.7750 6.7750 8.7826 8.7826 8.8838 8.8838 9.1817 9.1817 9.2065 9.2065 k = 0.0000 0.3077-0.0000 ( 2336 PWs) bands (ev): -7.8791 -7.8791 -3.0139 -3.0139 0.0905 0.0905 0.3901 0.3901 0.3904 0.3904 2.5819 2.5819 2.5980 2.5980 4.5435 4.5435 4.5944 4.5944 4.5998 4.5998 6.7825 6.7825 8.8053 8.8053 8.8129 8.8129 9.2184 9.2184 9.2433 9.2433 k = 0.0000 0.3205-0.0000 ( 2336 PWs) bands (ev): -7.8647 -7.8647 -3.0665 -3.0665 0.1163 0.1163 0.4188 0.4188 0.4190 0.4190 2.5370 2.5370 2.5951 2.5951 4.5092 4.5092 4.5147 4.5147 4.6545 4.6545 6.7899 6.7899 8.7456 8.7456 8.8268 8.8268 9.2541 9.2541 9.2793 9.2793 k = 0.0000 0.3333-0.0000 ( 2340 PWs) bands (ev): -7.8506 -7.8506 -3.1167 -3.1167 0.1428 0.1428 0.4471 0.4471 0.4473 0.4473 2.4772 2.4772 2.6079 2.6079 4.4279 4.4279 4.4335 4.4335 4.7620 4.7620 6.7970 6.7970 8.6820 8.6820 8.8471 8.8471 9.2889 9.2889 9.3143 9.3143 k = 0.0000 0.3462-0.0000 ( 2336 PWs) bands (ev): -7.8369 -7.8369 -3.1642 -3.1642 0.1697 0.1697 0.4750 0.4750 0.4751 0.4751 2.4191 2.4191 2.6203 2.6203 4.3508 4.3508 4.3564 4.3564 4.8654 4.8654 6.8038 6.8038 8.6223 8.6223 8.8662 8.8662 9.3225 9.3225 9.3481 9.3481 k = 0.0000 0.3590-0.0000 ( 2340 PWs) bands (ev): -7.8239 -7.8239 -3.2089 -3.2089 0.1967 0.1967 0.5020 0.5020 0.5021 0.5021 2.3631 2.3631 2.6321 2.6321 4.2781 4.2781 4.2838 4.2838 4.9639 4.9639 6.8102 6.8102 8.5668 8.5668 8.8839 8.8839 9.3547 9.3547 9.3805 9.3805 k = 0.0000 0.3718-0.0000 ( 2340 PWs) bands (ev): -7.8115 -7.8115 -3.2505 -3.2505 0.2235 0.2235 0.5280 0.5280 0.5280 0.5280 2.3096 2.3096 2.6433 2.6433 4.2103 4.2103 4.2161 4.2161 5.0569 5.0569 6.8163 6.8163 8.5154 8.5154 8.9002 8.9002 9.3854 9.3854 9.4114 9.4114 k = 0.0000 0.3846-0.0000 ( 2348 PWs) bands (ev): -7.8000 -7.8000 -3.2889 -3.2889 0.2497 0.2497 0.5527 0.5527 0.5527 0.5527 2.2590 2.2590 2.6537 2.6537 4.1476 4.1476 4.1534 4.1534 5.1438 5.1438 6.8219 6.8219 8.4685 8.4685 8.9150 8.9150 9.4143 9.4143 9.4405 9.4405 k = 0.0000 0.3974-0.0000 ( 2356 PWs) bands (ev): -7.7893 -7.7893 -3.3237 -3.3237 0.2749 0.2749 0.5757 0.5757 0.5758 0.5758 2.2118 2.2118 2.6633 2.6633 4.0903 4.0903 4.0963 4.0963 5.2238 5.2238 6.8271 6.8271 8.4261 8.4261 8.9284 8.9284 9.4411 9.4411 9.4675 9.4675 k = 0.0000 0.4103-0.0000 ( 2348 PWs) bands (ev): -7.7796 -7.7796 -3.3548 -3.3548 0.2988 0.2988 0.5969 0.5969 0.5971 0.5971 2.1685 2.1685 2.6721 2.6721 4.0389 4.0389 4.0449 4.0449 5.2963 5.2963 6.8318 6.8318 8.3884 8.3884 8.9402 8.9402 9.4655 9.4655 9.4922 9.4922 k = 0.0000 0.4231-0.0000 ( 2348 PWs) bands (ev): -7.7711 -7.7711 -3.3821 -3.3821 0.3207 0.3207 0.6159 0.6159 0.6162 0.6162 2.1296 2.1296 2.6798 2.6798 3.9935 3.9935 3.9996 3.9996 5.3606 5.3606 6.8359 6.8359 8.3555 8.3555 8.9504 8.9504 9.4874 9.4874 9.5144 9.5144 k = 0.0000 0.4359-0.0000 ( 2348 PWs) bands (ev): -7.7636 -7.7636 -3.4055 -3.4055 0.3403 0.3403 0.6326 0.6326 0.6329 0.6329 2.0955 2.0955 2.6864 2.6864 3.9546 3.9546 3.9607 3.9607 5.4162 5.4162 6.8394 6.8394 8.3275 8.3275 8.9591 8.9591 9.5065 9.5065 9.5336 9.5336 k = 0.0000 0.4487-0.0000 ( 2356 PWs) bands (ev): -7.7575 -7.7575 -3.4248 -3.4248 0.3571 0.3571 0.6466 0.6466 0.6469 0.6469 2.0668 2.0668 2.6919 2.6919 3.9223 3.9223 3.9285 3.9285 5.4625 5.4625 6.8423 6.8423 8.3044 8.3044 8.9662 8.9662 9.5225 9.5225 9.5498 9.5498 k = 0.0000 0.4615-0.0000 ( 2368 PWs) bands (ev): -7.7526 -7.7526 -3.4399 -3.4399 0.3708 0.3708 0.6577 0.6577 0.6580 0.6580 2.0439 2.0439 2.6962 2.6962 3.8969 3.8969 3.9031 3.9031 5.4990 5.4990 6.8446 6.8446 8.2864 8.2864 8.9717 8.9717 9.5352 9.5352 9.5626 9.5626 k = 0.0000 0.4744-0.0000 ( 2360 PWs) bands (ev): -7.7491 -7.7491 -3.4507 -3.4507 0.3808 0.3808 0.6658 0.6658 0.6662 0.6662 2.0273 2.0273 2.6994 2.6994 3.8787 3.8787 3.8849 3.8849 5.5254 5.5254 6.8463 6.8463 8.2735 8.2735 8.9757 8.9757 9.5444 9.5444 9.5719 9.5719 k = 0.0000 0.4872-0.0000 ( 2360 PWs) bands (ev): -7.7470 -7.7470 -3.4572 -3.4572 0.3870 0.3870 0.6707 0.6707 0.6711 0.6711 2.0171 2.0171 2.7013 2.7013 3.8676 3.8676 3.8739 3.8739 5.5414 5.5414 6.8473 6.8473 8.2657 8.2657 8.9780 8.9780 9.5500 9.5500 9.5775 9.5775 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.7463 -7.7463 -3.4594 -3.4594 0.3890 0.3890 0.6723 0.6723 0.6727 0.6727 2.0137 2.0137 2.7019 2.7019 3.8639 3.8639 3.8702 3.8702 5.5467 5.5467 6.8476 6.8476 8.2631 8.2631 8.9788 8.9788 9.5518 9.5518 9.5794 9.5794 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.7463 -7.7463 -3.4594 -3.4594 0.3890 0.3890 0.6723 0.6723 0.6727 0.6727 2.0137 2.0137 2.7019 2.7019 3.8639 3.8639 3.8702 3.8702 5.5467 5.5467 6.8476 6.8476 8.2631 8.2631 8.9788 8.9788 9.5518 9.5518 9.5794 9.5794 k = 0.0128 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.7459 -7.7459 -3.4582 -3.4582 0.3608 0.3608 0.6733 0.6733 0.6979 0.6979 2.0073 2.0073 2.7068 2.7068 3.8657 3.8657 3.8722 3.8722 5.5473 5.5473 6.8426 6.8426 8.2685 8.2685 8.9745 8.9745 9.5484 9.5484 9.5760 9.5760 k = 0.0256 0.5000-0.0000 ( 2364 PWs) bands (ev): -7.7448 -7.7448 -3.4547 -3.4547 0.2946 0.2946 0.6757 0.6757 0.7558 0.7558 1.9883 1.9883 2.7216 2.7216 3.8695 3.8695 3.8795 3.8795 5.5491 5.5491 6.8278 6.8278 8.2845 8.2845 8.9618 8.9618 9.5382 9.5382 9.5659 9.5659 k = 0.0385 0.5000-0.0000 ( 2368 PWs) bands (ev): -7.7430 -7.7430 -3.4488 -3.4488 0.2120 0.2120 0.6796 0.6796 0.8245 0.8245 1.9572 1.9572 2.7461 2.7461 3.8744 3.8744 3.8927 3.8927 5.5521 5.5521 6.8034 6.8034 8.3108 8.3108 8.9409 8.9409 9.5212 9.5212 9.5495 9.5495 k = 0.0513 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.7405 -7.7405 -3.4405 -3.4405 0.1220 0.1220 0.6852 0.6852 0.8951 0.8951 1.9148 1.9148 2.7804 2.7804 3.8807 3.8807 3.9111 3.9111 5.5561 5.5561 6.7699 6.7699 8.3469 8.3469 8.9123 8.9123 9.4974 9.4974 9.5277 9.5277 k = 0.0641 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.7372 -7.7372 -3.4299 -3.4299 0.0284 0.0284 0.6922 0.6922 0.9640 0.9640 1.8620 1.8620 2.8243 2.8243 3.8886 3.8886 3.9337 3.9337 5.5611 5.5611 6.7278 6.7278 8.3918 8.3918 8.8766 8.8766 9.4667 9.4667 9.5018 9.5018 k = 0.0769 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.7333 -7.7333 -3.4169 -3.4169 -0.0672 -0.0672 0.7008 0.7008 1.0296 1.0296 1.7998 1.7998 2.8775 2.8775 3.8981 3.8981 3.9598 3.9598 5.5670 5.5670 6.6779 6.6779 8.4441 8.4441 8.8345 8.8345 9.4293 9.4293 9.4733 9.4733 k = 0.0897 0.5000-0.0000 ( 2338 PWs) bands (ev): -7.7287 -7.7287 -3.4016 -3.4016 -0.1637 -0.1637 0.7109 0.7109 1.0912 1.0912 1.7293 1.7293 2.9397 2.9397 3.9093 3.9093 3.9888 3.9888 5.5737 5.5737 6.6208 6.6208 8.5020 8.5020 8.7868 8.7868 9.3855 9.3855 9.4445 9.4445 k = 0.1026 0.5000-0.0000 ( 2342 PWs) bands (ev): -7.7235 -7.7235 -3.3839 -3.3839 -0.2605 -0.2605 0.7225 0.7225 1.1485 1.1485 1.6516 1.6516 3.0104 3.0104 3.9221 3.9221 4.0203 4.0203 5.5811 5.5811 6.5575 6.5575 8.5623 8.5623 8.7341 8.7341 9.3357 9.3357 9.4184 9.4184 k = 0.1154 0.5000-0.0000 ( 2338 PWs) bands (ev): -7.7177 -7.7177 -3.3640 -3.3640 -0.3569 -0.3569 0.7355 0.7355 1.2014 1.2014 1.5675 1.5675 3.0892 3.0892 3.9366 3.9366 4.0536 4.0536 5.5891 5.5891 6.4886 6.4886 8.6203 8.6203 8.6774 8.6774 9.2805 9.2805 9.3994 9.3994 k = 0.1282 0.5000-0.0000 ( 2338 PWs) bands (ev): -7.7112 -7.7112 -3.3417 -3.3417 -0.4527 -0.4527 0.7499 0.7499 1.2501 1.2501 1.4782 1.4782 3.1753 3.1753 3.9525 3.9525 4.0884 4.0884 5.5974 5.5974 6.4151 6.4151 8.6167 8.6167 8.6703 8.6703 9.2205 9.2205 9.3940 9.3940 k = 0.1410 0.5000-0.0000 ( 2336 PWs) bands (ev): -7.7042 -7.7042 -3.3171 -3.3171 -0.5475 -0.5475 0.7657 0.7657 1.2949 1.2949 1.3842 1.3842 3.2680 3.2680 3.9701 3.9701 4.1245 4.1245 5.6062 5.6062 6.3375 6.3375 8.5538 8.5538 8.7034 8.7034 9.1563 9.1563 9.4099 9.4099 k = 0.1538 0.5000-0.0000 ( 2342 PWs) bands (ev): -7.6967 -7.6967 -3.2902 -3.2902 -0.6410 -0.6410 0.7828 0.7828 1.2865 1.2865 1.3360 1.3360 3.3666 3.3666 3.9890 3.9890 4.1616 4.1616 5.6152 5.6152 6.2567 6.2567 8.4887 8.4887 8.7141 8.7141 9.0884 9.0884 9.4529 9.4529 k = 0.1667 0.5000-0.0000 ( 2338 PWs) bands (ev): -7.6887 -7.6887 -3.2610 -3.2610 -0.7329 -0.7329 0.8012 0.8012 1.1856 1.1856 1.3737 1.3737 3.4703 3.4703 4.0094 4.0094 4.1995 4.1995 5.6244 5.6244 6.1734 6.1734 8.4221 8.4221 8.7013 8.7013 9.0175 9.0175 9.5243 9.5243 k = 0.1795 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.6803 -7.6803 -3.2295 -3.2295 -0.8230 -0.8230 0.8207 0.8207 1.0821 1.0821 1.4086 1.4086 3.5785 3.5785 4.0312 4.0312 4.2382 4.2382 5.6337 5.6337 6.0881 6.0881 8.3544 8.3544 8.6685 8.6685 8.9440 8.9440 9.6202 9.6202 k = 0.1923 0.5000-0.0000 ( 2338 PWs) bands (ev): -7.6715 -7.6715 -3.1959 -3.1959 -0.9111 -0.9111 0.8414 0.8414 0.9766 0.9766 1.4408 1.4408 3.6902 3.6902 4.0542 4.0542 4.2776 4.2776 5.6430 5.6430 6.0015 6.0015 8.2863 8.2863 8.6209 8.6209 8.8684 8.8684 9.7355 9.7355 k = 0.2051 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.6624 -7.6624 -3.1600 -3.1600 -0.9971 -0.9971 0.8631 0.8631 0.8695 0.8695 1.4708 1.4708 3.8049 3.8049 4.0785 4.0785 4.3175 4.3175 5.6523 5.6523 5.9141 5.9141 8.2181 8.2181 8.5629 8.5629 8.7912 8.7912 9.8657 9.8657 k = 0.2179 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.6529 -7.6529 -3.1219 -3.1219 -1.0806 -1.0806 0.7612 0.7612 0.8857 0.8857 1.4987 1.4987 3.9218 3.9218 4.1038 4.1038 4.3580 4.3580 5.6615 5.6615 5.8264 5.8264 8.1503 8.1503 8.4978 8.4978 8.7130 8.7130 10.0074 10.0074 k = 0.2308 0.5000-0.0000 ( 2344 PWs) bands (ev): -7.6432 -7.6432 -3.0816 -3.0816 -1.1617 -1.1617 0.6522 0.6522 0.9093 0.9093 1.5248 1.5248 4.0403 4.0403 4.1302 4.1302 4.3989 4.3989 5.6707 5.6707 5.7389 5.7389 8.0833 8.0833 8.4278 8.4278 8.6341 8.6341 10.1582 10.1582 k = 0.2436 0.5000-0.0000 ( 2352 PWs) bands (ev): -7.6334 -7.6334 -3.0393 -3.0393 -1.2401 -1.2401 0.5428 0.5428 0.9335 0.9335 1.5494 1.5494 4.1573 4.1573 4.1599 4.1599 4.4403 4.4403 5.6521 5.6521 5.6796 5.6796 8.0173 8.0173 8.3546 8.3546 8.5550 8.5550 10.3166 10.3166 k = 0.2564 0.5000-0.0000 ( 2352 PWs) bands (ev): -7.6234 -7.6234 -2.9948 -2.9948 -1.3157 -1.3157 0.4332 0.4332 0.9584 0.9584 1.5725 1.5725 4.1854 4.1854 4.2796 4.2796 4.4820 4.4820 5.5662 5.5662 5.6883 5.6883 7.9528 7.9528 8.2793 8.2793 8.4761 8.4761 10.4812 10.4812 k = 0.2692 0.5000-0.0000 ( 2348 PWs) bands (ev): -7.6134 -7.6134 -2.9483 -2.9483 -1.3883 -1.3883 0.3239 0.3239 0.9837 0.9837 1.5943 1.5943 4.2140 4.2140 4.3991 4.3991 4.5240 4.5240 5.4819 5.4819 5.6967 5.6967 7.8899 7.8899 8.2028 8.2028 8.3978 8.3978 10.6510 10.6510 k = 0.2821 0.5000-0.0000 ( 2340 PWs) bands (ev): -7.6033 -7.6033 -2.8999 -2.8999 -1.4578 -1.4578 0.2150 0.2150 1.0095 1.0095 1.6148 1.6148 4.2432 4.2432 4.5176 4.5176 4.5663 4.5663 5.3993 5.3993 5.7048 5.7048 7.8290 7.8290 8.1259 8.1259 8.3205 8.3205 10.8251 10.8251 k = 0.2949 0.5000-0.0000 ( 2340 PWs) bands (ev): -7.5934 -7.5934 -2.8495 -2.8495 -1.5241 -1.5241 0.1069 0.1069 1.0354 1.0354 1.6343 1.6343 4.2726 4.2726 4.6085 4.6085 4.6347 4.6347 5.3189 5.3189 5.7125 5.7125 7.7703 7.7703 8.0493 8.0493 8.2447 8.2447 11.0029 11.0029 k = 0.3077 0.5000-0.0000 ( 2336 PWs) bands (ev): -7.5836 -7.5836 -2.7974 -2.7974 -1.5871 -1.5871 -0.0003 -0.0003 1.0613 1.0613 1.6526 1.6526 4.3022 4.3022 4.6508 4.6508 4.7496 4.7496 5.2410 5.2410 5.7198 5.7198 7.7141 7.7141 7.9735 7.9735 8.1706 8.1706 11.1835 11.1835 k = 0.3205 0.5000-0.0000 ( 2332 PWs) bands (ev): -7.5740 -7.5740 -2.7435 -2.7435 -1.6466 -1.6466 -0.1062 -0.1062 1.0871 1.0871 1.6699 1.6699 4.3317 4.3317 4.6928 4.6928 4.8616 4.8616 5.1660 5.1660 5.7267 5.7267 7.6606 7.6606 7.8990 7.8990 8.0987 8.0987 11.3663 11.3663 k = 0.3333 0.5000-0.0000 ( 2332 PWs) bands (ev): -7.5647 -7.5647 -2.6881 -2.6881 -1.7025 -1.7025 -0.2105 -0.2105 1.1126 1.1126 1.6861 1.6861 4.3609 4.3609 4.7344 4.7344 4.9703 4.9703 5.0943 5.0943 5.7331 5.7331 7.6099 7.6099 7.8264 7.8264 8.0294 8.0294 11.5506 11.5506 k = 0.3462 0.5000-0.0000 ( 2336 PWs) bands (ev): -7.5557 -7.5557 -2.6313 -2.6313 -1.7548 -1.7548 -0.3131 -0.3131 1.1375 1.1375 1.7012 1.7012 4.3895 4.3895 4.7753 4.7753 5.0260 5.0260 5.0748 5.0748 5.7389 5.7389 7.5623 7.5623 7.7561 7.7561 7.9630 7.9630 11.7357 11.7357 k = 0.3590 0.5000-0.0000 ( 2340 PWs) bands (ev): -7.5472 -7.5472 -2.5733 -2.5733 -1.8034 -1.8034 -0.4135 -0.4135 1.1616 1.1616 1.7153 1.7153 4.4174 4.4174 4.8153 4.8153 4.9617 4.9617 5.1746 5.1746 5.7441 5.7441 7.5178 7.5178 7.6887 7.6887 7.9000 7.9000 11.9206 11.9206 k = 0.3718 0.5000-0.0000 ( 2340 PWs) bands (ev): -7.5392 -7.5392 -2.5144 -2.5144 -1.8480 -1.8480 -0.5115 -0.5115 1.1847 1.1847 1.7283 1.7283 4.4443 4.4443 4.8541 4.8541 4.9015 4.9015 5.2688 5.2688 5.7488 5.7488 7.4768 7.4768 7.6246 7.6246 7.8407 7.8407 12.1045 12.1045 k = 0.3846 0.5000-0.0000 ( 2348 PWs) bands (ev): -7.5317 -7.5317 -2.4549 -2.4549 -1.8887 -1.8887 -0.6065 -0.6065 1.2066 1.2066 1.7402 1.7402 4.4698 4.4698 4.8459 4.8459 4.8913 4.8913 5.3569 5.3569 5.7528 5.7528 7.4392 7.4392 7.5644 7.5644 7.7856 7.7856 12.2863 12.2863 k = 0.3974 0.5000-0.0000 ( 2348 PWs) bands (ev): -7.5248 -7.5248 -2.3954 -2.3954 -1.9253 -1.9253 -0.6980 -0.6980 1.2270 1.2270 1.7510 1.7510 4.4937 4.4937 4.7951 4.7951 4.9265 4.9265 5.4380 5.4380 5.7563 5.7563 7.4053 7.4053 7.5086 7.5086 7.7349 7.7349 12.4644 12.4644 k = 0.4103 0.5000-0.0000 ( 2352 PWs) bands (ev): -7.5186 -7.5186 -2.3364 -2.3364 -1.9578 -1.9578 -0.7853 -0.7853 1.2457 1.2457 1.7606 1.7606 4.5157 4.5157 4.7494 4.7494 4.9592 4.9592 5.5116 5.5116 5.7591 5.7591 7.3751 7.3751 7.4578 7.4578 7.6891 7.6891 12.6372 12.6372 k = 0.4231 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.5131 -7.5131 -2.2790 -2.2790 -1.9862 -1.9862 -0.8674 -0.8674 1.2625 1.2625 1.7690 1.7690 4.5355 4.5355 4.7091 4.7091 4.9891 4.9891 5.5769 5.5769 5.7613 5.7613 7.3486 7.3486 7.4125 7.4125 7.6486 7.6486 12.8023 12.8023 k = 0.4359 0.5000-0.0000 ( 2346 PWs) bands (ev): -7.5084 -7.5084 -2.2242 -2.2242 -2.0103 -2.0103 -0.9431 -0.9431 1.2772 1.2772 1.7761 1.7761 4.5528 4.5528 4.6746 4.6746 5.0155 5.0155 5.6334 5.6334 5.7630 5.7630 7.3258 7.3258 7.3734 7.3734 7.6136 7.6136 12.9566 12.9566 k = 0.4487 0.5000-0.0000 ( 2350 PWs) bands (ev): -7.5044 -7.5044 -2.1738 -2.1738 -2.0300 -2.0300 -1.0107 -1.0107 1.2895 1.2895 1.7820 1.7820 4.5674 4.5674 4.6460 4.6460 5.0380 5.0380 5.6804 5.6804 5.7642 5.7642 7.3066 7.3066 7.3410 7.3410 7.5845 7.5845 13.0962 13.0962 k = 0.4615 0.5000-0.0000 ( 2348 PWs) bands (ev): -7.5013 -7.5013 -2.1300 -2.1300 -2.0455 -2.0455 -1.0680 -1.0680 1.2992 1.2992 1.7866 1.7866 4.5790 4.5790 4.6235 4.6235 5.0561 5.0561 5.7175 5.7175 5.7651 5.7651 7.2908 7.2908 7.3162 7.3162 7.5616 7.5616 13.2155 13.2155 k = 0.4744 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.4991 -7.4991 -2.0955 -2.0955 -2.0565 -2.0565 -1.1121 -1.1121 1.3063 1.3063 1.7899 1.7899 4.5874 4.5874 4.6073 4.6073 5.0694 5.0694 5.7443 5.7443 5.7656 5.7656 7.2785 7.2785 7.2992 7.2992 7.5451 7.5451 13.3060 13.3060 k = 0.4872 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.4978 -7.4978 -2.0731 -2.0731 -2.0631 -2.0631 -1.1402 -1.1402 1.3106 1.3106 1.7919 1.7919 4.5925 4.5925 4.5975 4.5975 5.0775 5.0775 5.7604 5.7604 5.7659 5.7659 7.2702 7.2702 7.2897 7.2897 7.5351 7.5351 13.3475 13.3475 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.4973 -7.4973 -2.0658 -2.0658 -2.0649 -2.0649 -1.1499 -1.1499 1.3120 1.3120 1.7926 1.7926 4.5938 4.5938 4.5946 4.5946 5.0802 5.0802 5.7653 5.7653 5.7666 5.7666 7.2673 7.2673 7.2867 7.2867 7.5317 7.5317 13.3836 13.3836 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.4973 -7.4973 -2.0658 -2.0658 -2.0649 -2.0649 -1.1499 -1.1499 1.3120 1.3120 1.7926 1.7926 4.5938 4.5938 4.5946 4.5946 5.0802 5.0802 5.7653 5.7653 5.7666 5.7666 7.2673 7.2673 7.2867 7.2867 7.5317 7.5317 13.3836 13.3836 k = 0.4907 0.4907-0.0000 ( 2360 PWs) bands (ev): -7.4978 -7.4978 -2.0722 -2.0722 -2.0643 -2.0643 -1.1398 -1.1398 1.3105 1.3105 1.7919 1.7919 4.5945 4.5945 4.5956 4.5956 5.0774 5.0774 5.7622 5.7622 5.7640 5.7640 7.2701 7.2701 7.2901 7.2901 7.5352 7.5352 13.3415 13.3415 k = 0.4815 0.4815-0.0000 ( 2360 PWs) bands (ev): -7.4992 -7.4992 -2.0918 -2.0918 -2.0612 -2.0612 -1.1104 -1.1104 1.3060 1.3060 1.7898 1.7898 4.5961 4.5961 4.5988 4.5988 5.0689 5.0689 5.7518 5.7518 5.7571 5.7571 7.2761 7.2761 7.3025 7.3025 7.5456 7.5456 13.2864 13.2864 k = 0.4722 0.4722-0.0000 ( 2348 PWs) bands (ev): -7.5015 -7.5015 -2.1218 -2.1218 -2.0561 -2.0561 -1.0639 -1.0639 1.2986 1.2986 1.7863 1.7863 4.5987 4.5987 4.6043 4.6043 5.0552 5.0552 5.7344 5.7344 5.7460 5.7460 7.2822 7.2822 7.3267 7.3267 7.5629 7.5629 13.2199 13.2199 k = 0.4630 0.4630-0.0000 ( 2338 PWs) bands (ev): -7.5048 -7.5048 -2.1594 -2.1594 -2.0489 -2.0489 -1.0034 -1.0034 1.2882 1.2882 1.7814 1.7814 4.6024 4.6024 4.6122 4.6122 5.0367 5.0367 5.7103 5.7103 5.7305 5.7305 7.2889 7.2889 7.3618 7.3618 7.5869 7.5869 13.1418 13.1418 k = 0.4537 0.4537-0.0000 ( 2346 PWs) bands (ev): -7.5090 -7.5090 -2.2020 -2.2020 -2.0396 -2.0396 -0.9313 -0.9313 1.2750 1.2750 1.7750 1.7750 4.6072 4.6072 4.6222 4.6222 5.0140 5.0140 5.6798 5.6798 5.7106 5.7106 7.2967 7.2967 7.4063 7.4063 7.6174 7.6174 13.0533 13.0533 k = 0.4444 0.4444-0.0000 ( 2346 PWs) bands (ev): -7.5142 -7.5142 -2.2473 -2.2473 -2.0283 -2.0283 -0.8501 -0.8501 1.2591 1.2591 1.7672 1.7672 4.6133 4.6133 4.6345 4.6345 4.9877 4.9877 5.6432 5.6432 5.6863 5.6863 7.3060 7.3060 7.4593 7.4593 7.6541 7.6541 12.9559 12.9559 k = 0.4352 0.4352-0.0000 ( 2342 PWs) bands (ev): -7.5202 -7.5202 -2.2938 -2.2938 -2.0150 -2.0150 -0.7613 -0.7613 1.2405 1.2405 1.7578 1.7578 4.6208 4.6208 4.6490 4.6490 4.9585 4.9585 5.6010 5.6010 5.6578 5.6578 7.3167 7.3167 7.5200 7.5200 7.6967 7.6967 12.8515 12.8515 k = 0.4259 0.4259-0.0000 ( 2340 PWs) bands (ev): -7.5272 -7.5272 -2.3402 -2.3402 -1.9996 -1.9996 -0.6662 -0.6662 1.2194 1.2194 1.7469 1.7469 4.6298 4.6298 4.6657 4.6657 4.9269 4.9269 5.5536 5.5536 5.6251 5.6251 7.3291 7.3291 7.5872 7.5872 7.7448 7.7448 12.7418 12.7418 k = 0.4167 0.4167-0.0000 ( 2346 PWs) bands (ev): -7.5351 -7.5351 -2.3855 -2.3855 -1.9822 -1.9822 -0.5660 -0.5660 1.1959 1.1959 1.7344 1.7344 4.6404 4.6404 4.6846 4.6846 4.8934 4.8934 5.5017 5.5017 5.5882 5.5882 7.3429 7.3429 7.6604 7.6604 7.7982 7.7982 12.6283 12.6283 k = 0.4074 0.4074-0.0000 ( 2346 PWs) bands (ev): -7.5438 -7.5438 -2.4291 -2.4291 -1.9628 -1.9628 -0.4612 -0.4612 1.1701 1.1701 1.7202 1.7202 4.6527 4.6527 4.7057 4.7057 4.8585 4.8585 5.4460 5.4460 5.5472 5.5472 7.3583 7.3583 7.7386 7.7386 7.8563 7.8563 12.5122 12.5122 k = 0.3981 0.3981-0.0000 ( 2342 PWs) bands (ev): -7.5535 -7.5535 -2.4705 -2.4705 -1.9414 -1.9414 -0.3524 -0.3524 1.1423 1.1423 1.7044 1.7044 4.6668 4.6668 4.7289 4.7289 4.8222 4.8222 5.3873 5.3873 5.5022 5.5022 7.3752 7.3752 7.8210 7.8210 7.9187 7.9187 12.3947 12.3947 k = 0.3889 0.3889-0.0000 ( 2348 PWs) bands (ev): -7.5639 -7.5639 -2.5094 -2.5094 -1.9180 -1.9180 -0.2403 -0.2403 1.1125 1.1125 1.6868 1.6868 4.6829 4.6829 4.7543 4.7543 4.7847 4.7847 5.3266 5.3266 5.4533 5.4533 7.3937 7.3937 7.9070 7.9070 7.9850 7.9850 12.2766 12.2766 k = 0.3796 0.3796-0.0000 ( 2344 PWs) bands (ev): -7.5752 -7.5752 -2.5455 -2.5455 -1.8926 -1.8926 -0.1251 -0.1251 1.0810 1.0810 1.6676 1.6676 4.7009 4.7009 4.7455 4.7455 4.7818 4.7818 5.2651 5.2651 5.4006 5.4006 7.4135 7.4135 7.9957 7.9957 8.0548 8.0548 12.1587 12.1587 k = 0.3704 0.3704-0.0000 ( 2344 PWs) bands (ev): -7.5873 -7.5873 -2.5785 -2.5785 -1.8653 -1.8653 -0.0072 -0.0072 1.0479 1.0479 1.6466 1.6466 4.7040 4.7040 4.7213 4.7213 4.8114 4.8114 5.2042 5.2042 5.3443 5.3443 7.4348 7.4348 8.0863 8.0863 8.1277 8.1277 12.0416 12.0416 k = 0.3611 0.3611-0.0000 ( 2338 PWs) bands (ev): -7.6002 -7.6002 -2.6083 -2.6083 -1.8360 -1.8360 0.1130 0.1130 1.0134 1.0134 1.6239 1.6239 4.6597 4.6597 4.7435 4.7435 4.8431 4.8431 5.1456 5.1456 5.2844 5.2844 7.4575 7.4575 8.1771 8.1771 8.2042 8.2042 11.9258 11.9258 k = 0.3519 0.3519-0.0000 ( 2334 PWs) bands (ev): -7.6138 -7.6138 -2.6347 -2.6347 -1.8048 -1.8048 0.2352 0.2352 0.9777 0.9777 1.5995 1.5995 4.6111 4.6111 4.7680 4.7680 4.8768 4.8768 5.0911 5.0911 5.2210 5.2210 7.4815 7.4815 8.2646 8.2646 8.2866 8.2866 11.8117 11.8117 k = 0.3426 0.3426-0.0000 ( 2332 PWs) bands (ev): -7.6280 -7.6280 -2.6579 -2.6579 -1.7716 -1.7716 0.3590 0.3590 0.9410 0.9410 1.5736 1.5736 4.5574 4.5574 4.7947 4.7947 4.9125 4.9125 5.0423 5.0423 5.1544 5.1544 7.5068 7.5068 8.3461 8.3461 8.3763 8.3763 11.6998 11.6998 k = 0.3333 0.3333-0.0000 ( 2324 PWs) bands (ev): -7.6429 -7.6429 -2.6775 -2.6775 -1.7366 -1.7366 0.4841 0.4841 0.9033 0.9033 1.5462 1.5462 4.4977 4.4977 4.8237 4.8237 4.9502 4.9502 5.0008 5.0008 5.0846 5.0846 7.5333 7.5333 8.4248 8.4248 8.4691 8.4691 11.5904 11.5904 k = 0.3241 0.3241-0.0000 ( 2336 PWs) bands (ev): -7.6585 -7.6585 -2.6938 -2.6938 -1.6998 -1.6998 0.6098 0.6098 0.8650 0.8650 1.5177 1.5177 4.4317 4.4317 4.8550 4.8550 4.9673 4.9673 4.9899 4.9899 5.0118 5.0118 7.5609 7.5609 8.5020 8.5020 8.5620 8.5620 11.4838 11.4838 k = 0.3148 0.3148-0.0000 ( 2336 PWs) bands (ev): -7.6746 -7.6746 -2.7065 -2.7065 -1.6612 -1.6612 0.7356 0.7356 0.8261 0.8261 1.4885 1.4885 4.3599 4.3599 4.8886 4.8886 4.9361 4.9361 4.9421 4.9421 5.0315 5.0315 7.5895 7.5895 8.5779 8.5779 8.6539 8.6539 11.3803 11.3803 k = 0.3056 0.3056-0.0000 ( 2336 PWs) bands (ev): -7.6912 -7.6912 -2.7158 -2.7158 -1.6207 -1.6207 0.7869 0.7869 0.8601 0.8601 1.4597 1.4597 4.2829 4.2829 4.8578 4.8578 4.9236 4.9236 4.9257 4.9257 5.0749 5.0749 7.6191 7.6191 8.6517 8.6517 8.7437 8.7437 11.2801 11.2801 k = 0.2963 0.2963-0.0000 ( 2334 PWs) bands (ev): -7.7082 -7.7082 -2.7216 -2.7216 -1.5785 -1.5785 0.7474 0.7474 0.9807 0.9807 1.4338 1.4338 4.2017 4.2017 4.7770 4.7770 4.9149 4.9149 4.9626 4.9626 5.1202 5.1202 7.6495 7.6495 8.7230 8.7230 8.8308 8.8308 11.1837 11.1837 k = 0.2870 0.2870-0.0000 ( 2342 PWs) bands (ev): -7.7257 -7.7257 -2.7241 -2.7241 -1.5345 -1.5345 0.7079 0.7079 1.0903 1.0903 1.4174 1.4174 4.1174 4.1174 4.6939 4.6939 4.9120 4.9120 5.0030 5.0030 5.1672 5.1672 7.6807 7.6807 8.7909 8.7909 8.9142 8.9142 11.0912 11.0912 k = 0.2778 0.2778-0.0000 ( 2338 PWs) bands (ev): -7.7434 -7.7434 -2.7232 -2.7232 -1.4889 -1.4889 0.6684 0.6684 1.1705 1.1705 1.4288 1.4288 4.0309 4.0309 4.6087 4.6087 4.9154 4.9154 5.0456 5.0456 5.2159 5.2159 7.7126 7.7126 8.8547 8.8547 8.9933 8.9933 11.0031 11.0031 k = 0.2685 0.2685-0.0000 ( 2338 PWs) bands (ev): -7.7614 -7.7614 -2.7190 -2.7190 -1.4416 -1.4416 0.6292 0.6292 1.1976 1.1976 1.4915 1.4915 3.9430 3.9430 4.5214 4.5214 4.9247 4.9247 5.0904 5.0904 5.2662 5.2662 7.7449 7.7449 8.9138 8.9138 9.0670 9.0670 10.9197 10.9197 k = 0.2593 0.2593-0.0000 ( 2340 PWs) bands (ev): -7.7795 -7.7795 -2.7116 -2.7116 -1.3928 -1.3928 0.5902 0.5902 1.1838 1.1838 1.5929 1.5929 3.8544 3.8544 4.4325 4.4325 4.9397 4.9397 5.1373 5.1373 5.3181 5.3181 7.7777 7.7777 8.9673 8.9673 9.1344 9.1344 10.8413 10.8413 k = 0.2500 0.2500-0.0000 ( 2340 PWs) bands (ev): -7.7978 -7.7978 -2.7010 -2.7010 -1.3424 -1.3424 0.5517 0.5517 1.1523 1.1523 1.7096 1.7096 3.7656 3.7656 4.3419 4.3419 4.9601 4.9601 5.1864 5.1864 5.3714 5.3714 7.8106 7.8106 9.0145 9.0145 9.1946 9.1946 10.7686 10.7686 k = 0.2407 0.2407-0.0000 ( 2340 PWs) bands (ev): -7.8162 -7.8162 -2.6874 -2.6874 -1.2906 -1.2906 0.5138 0.5138 1.1130 1.1130 1.8313 1.8313 3.6774 3.6774 4.2500 4.2500 4.9857 4.9857 5.2374 5.2374 5.4261 5.4261 7.8437 7.8437 9.0550 9.0550 9.2465 9.2465 10.7020 10.7020 k = 0.2315 0.2315-0.0000 ( 2340 PWs) bands (ev): -7.8345 -7.8345 -2.6709 -2.6709 -1.2374 -1.2374 0.4766 0.4766 1.0694 1.0694 1.9542 1.9542 3.5901 3.5901 4.1570 4.1570 5.0165 5.0165 5.2905 5.2905 5.4822 5.4822 7.8767 7.8767 9.0881 9.0881 9.2891 9.2891 10.6421 10.6421 k = 0.2222 0.2222-0.0000 ( 2340 PWs) bands (ev): -7.8528 -7.8528 -2.6516 -2.6516 -1.1828 -1.1828 0.4402 0.4402 1.0228 1.0228 2.0766 2.0766 3.5041 3.5041 4.0630 4.0630 5.0523 5.0523 5.3454 5.3454 5.5394 5.5394 7.9095 7.9095 9.1135 9.1135 9.3216 9.3216 10.5893 10.5893 k = 0.2130 0.2130-0.0000 ( 2338 PWs) bands (ev): -7.8709 -7.8709 -2.6296 -2.6296 -1.1271 -1.1271 0.4046 0.4046 0.9740 0.9740 2.1973 2.1973 3.4201 3.4201 3.9683 3.9683 5.0931 5.0931 5.4022 5.4022 5.5976 5.5976 7.9419 7.9419 9.1307 9.1307 9.3430 9.3430 10.5442 10.5442 k = 0.2037 0.2037-0.0000 ( 2334 PWs) bands (ev): -7.8887 -7.8887 -2.6050 -2.6050 -1.0702 -1.0702 0.3699 0.3699 0.9235 0.9235 2.3153 2.3153 3.3384 3.3384 3.8731 3.8731 5.1389 5.1389 5.4607 5.4607 5.6568 5.6568 7.9737 7.9737 9.1397 9.1397 9.3531 9.3531 10.5069 10.5069 k = 0.1944 0.1944-0.0000 ( 2336 PWs) bands (ev): -7.9063 -7.9063 -2.5781 -2.5781 -1.0122 -1.0122 0.3363 0.3363 0.8714 0.8714 2.4300 2.4300 3.2595 3.2595 3.7776 3.7776 5.1897 5.1897 5.5208 5.5208 5.7167 5.7167 8.0048 8.0048 9.1404 9.1404 9.3517 9.3517 10.4772 10.4772 k = 0.1852 0.1852-0.0000 ( 2336 PWs) bands (ev): -7.9235 -7.9235 -2.5489 -2.5489 -0.9534 -0.9534 0.3039 0.3039 0.8181 0.8181 2.5401 2.5401 3.1843 3.1843 3.6822 3.6822 5.2453 5.2453 5.5824 5.5824 5.7773 5.7773 8.0350 8.0350 9.1329 9.1329 9.3392 9.3392 10.4548 10.4548 k = 0.1759 0.1759-0.0000 ( 2348 PWs) bands (ev): -7.9404 -7.9404 -2.5176 -2.5176 -0.8938 -0.8938 0.2726 0.2726 0.7638 0.7638 2.6440 2.6440 3.1141 3.1141 3.5870 3.5870 5.3058 5.3058 5.6455 5.6455 5.8383 5.8383 8.0642 8.0642 9.1175 9.1175 9.3163 9.3163 10.4388 10.4388 k = 0.1667 0.1667-0.0000 ( 2347 PWs) bands (ev): -7.9567 -7.9567 -2.4845 -2.4845 -0.8337 -0.8337 0.2425 0.2425 0.7085 0.7085 2.7381 2.7381 3.0524 3.0524 3.4923 3.4923 5.3711 5.3711 5.7098 5.7098 5.8995 5.8995 8.0921 8.0921 9.0946 9.0946 9.2841 9.2841 10.4284 10.4284 k = 0.1574 0.1574-0.0000 ( 2349 PWs) bands (ev): -7.9725 -7.9725 -2.4498 -2.4498 -0.7731 -0.7731 0.2138 0.2138 0.6527 0.6527 2.8095 2.8095 3.0118 3.0118 3.3984 3.3984 5.4410 5.4410 5.7751 5.7751 5.9607 5.9607 8.1186 8.1186 9.0647 9.0647 9.2438 9.2438 10.4226 10.4226 k = 0.1481 0.1481-0.0000 ( 2353 PWs) bands (ev): -7.9877 -7.9877 -2.4136 -2.4136 -0.7123 -0.7123 0.1865 0.1865 0.5964 0.5964 2.8264 2.8264 3.0240 3.0240 3.3057 3.3057 5.5153 5.5153 5.8414 5.8414 6.0216 6.0216 8.1437 8.1437 9.0284 9.0284 9.1966 9.1966 10.4204 10.4204 k = 0.1389 0.1389-0.0000 ( 2353 PWs) bands (ev): -8.0022 -8.0022 -2.3763 -2.3763 -0.6515 -0.6515 0.1605 0.1605 0.5399 0.5399 2.7933 2.7933 3.0843 3.0843 3.2144 3.2144 5.5937 5.5937 5.9084 5.9084 6.0820 6.0820 8.1672 8.1672 8.9864 8.9864 9.1436 9.1436 10.4212 10.4212 k = 0.1296 0.1296-0.0000 ( 2359 PWs) bands (ev): -8.0161 -8.0161 -2.3381 -2.3381 -0.5910 -0.5910 0.1361 0.1361 0.4836 0.4836 2.7457 2.7457 3.1249 3.1249 3.1572 3.1572 5.6758 5.6758 5.9757 5.9757 6.1415 6.1415 8.1890 8.1890 8.9395 8.9395 9.0857 9.0857 10.4242 10.4242 k = 0.1204 0.1204-0.0000 ( 2359 PWs) bands (ev): -8.0292 -8.0292 -2.2993 -2.2993 -0.5311 -0.5311 0.1131 0.1131 0.4278 0.4278 2.6962 2.6962 3.0377 3.0377 3.2299 3.2299 5.7611 5.7611 6.0433 6.0433 6.1999 6.1999 8.2090 8.2090 8.8884 8.8884 9.0239 9.0239 10.4291 10.4291 k = 0.1111 0.1111-0.0000 ( 2355 PWs) bands (ev): -8.0415 -8.0415 -2.2604 -2.2604 -0.4722 -0.4722 0.0917 0.0917 0.3727 0.3727 2.6484 2.6484 2.9531 2.9531 3.2988 3.2988 5.8491 5.8491 6.1106 6.1106 6.2568 6.2568 8.2273 8.2273 8.8341 8.8341 8.9590 8.9590 10.4355 10.4355 k = 0.1019 0.1019-0.0000 ( 2367 PWs) bands (ev): -8.0530 -8.0530 -2.2216 -2.2216 -0.4146 -0.4146 0.0719 0.0719 0.3189 0.3189 2.6034 2.6034 2.8716 2.8716 3.3627 3.3627 5.9388 5.9388 6.1772 6.1772 6.3116 6.3116 8.2439 8.2439 8.7775 8.7775 8.8917 8.8917 10.4431 10.4431 k = 0.0926 0.0926-0.0000 ( 2357 PWs) bands (ev): -8.0636 -8.0636 -2.1834 -2.1834 -0.3588 -0.3588 0.0537 0.0537 0.2669 0.2669 2.5619 2.5619 2.7938 2.7938 3.4212 3.4212 6.0295 6.0295 6.2428 6.2428 6.3641 6.3641 8.2587 8.2587 8.7194 8.7194 8.8230 8.8230 10.4518 10.4518 k = 0.0833 0.0833-0.0000 ( 2361 PWs) bands (ev): -8.0733 -8.0733 -2.1462 -2.1462 -0.3054 -0.3054 0.0372 0.0372 0.2170 0.2170 2.5240 2.5240 2.7203 2.7203 3.4740 3.4740 6.1201 6.1201 6.3066 6.3066 6.4138 6.4138 8.2717 8.2717 8.6610 8.6610 8.7536 8.7536 10.4612 10.4612 k = 0.0741 0.0741-0.0000 ( 2357 PWs) bands (ev): -8.0821 -8.0821 -2.1107 -2.1107 -0.2548 -0.2548 0.0223 0.0223 0.1699 0.1699 2.4900 2.4900 2.6515 2.6515 3.5211 3.5211 6.2093 6.2093 6.3680 6.3680 6.4601 6.4601 8.2830 8.2830 8.6033 8.6033 8.6846 8.6846 10.4711 10.4711 k = 0.0648 0.0648-0.0000 ( 2359 PWs) bands (ev): -8.0899 -8.0899 -2.0773 -2.0773 -0.2078 -0.2078 0.0091 0.0091 0.1261 0.1261 2.4599 2.4599 2.5884 2.5884 3.5625 3.5625 6.2958 6.2958 6.4263 6.4263 6.5026 6.5026 8.2927 8.2927 8.5474 8.5474 8.6172 8.6172 10.4812 10.4813 k = 0.0556 0.0556-0.0000 ( 2347 PWs) bands (ev): -8.0967 -8.0967 -2.0466 -2.0466 -0.1650 -0.1650 -0.0023 -0.0023 0.0864 0.0864 2.4337 2.4337 2.5315 2.5315 3.5982 3.5982 6.3778 6.3778 6.4804 6.4804 6.5407 6.5407 8.3007 8.3007 8.4947 8.4947 8.5527 8.5527 10.4912 10.4912 k = 0.0463 0.0463-0.0000 ( 2343 PWs) bands (ev): -8.1025 -8.1025 -2.0193 -2.0193 -0.1271 -0.1271 -0.0120 -0.0120 0.0513 0.0513 2.4116 2.4116 2.4816 2.4816 3.6282 3.6282 6.4533 6.4533 6.5292 6.5292 6.5740 6.5740 8.3069 8.3069 8.4466 8.4466 8.4930 8.4930 10.5005 10.5005 k = 0.0370 0.0370-0.0000 ( 2347 PWs) bands (ev): -8.1073 -8.1073 -1.9959 -1.9959 -0.0948 -0.0948 -0.0200 -0.0200 0.0215 0.0215 2.3935 2.3935 2.4394 2.4394 3.6527 3.6527 6.5202 6.5202 6.5716 6.5716 6.6020 6.6020 8.3111 8.3111 8.4045 8.4045 8.4402 8.4402 10.5090 10.5090 k = 0.0278 0.0278-0.0000 ( 2339 PWs) bands (ev): -8.1110 -8.1110 -1.9770 -1.9770 -0.0688 -0.0688 -0.0262 -0.0262 -0.0024 -0.0024 2.3794 2.3794 2.4058 2.4058 3.6716 3.6716 6.5760 6.5760 6.6063 6.6063 6.6243 6.6243 8.3124 8.3124 8.3709 8.3709 8.3966 8.3966 10.5160 10.5160 k = 0.0185 0.0185-0.0000 ( 2339 PWs) bands (ev): -8.1137 -8.1137 -1.9631 -1.9631 -0.0498 -0.0498 -0.0307 -0.0307 -0.0199 -0.0199 2.3693 2.3693 2.3812 2.3812 3.6851 3.6851 6.6181 6.6181 6.6322 6.6322 6.6406 6.6406 8.3088 8.3088 8.3490 8.3490 8.3643 8.3643 10.5215 10.5220 k = 0.0093 0.0093-0.0000 ( 2337 PWs) bands (ev): -8.1153 -8.1153 -1.9546 -1.9546 -0.0382 -0.0382 -0.0333 -0.0333 -0.0305 -0.0305 2.3633 2.3633 2.3663 2.3663 3.6932 3.6932 6.6444 6.6444 6.6480 6.6480 6.6506 6.6506 8.3012 8.3012 8.3401 8.3401 8.3447 8.3447 10.5251 10.5252 k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -8.1158 -8.1158 -1.9517 -1.9517 -0.0352 -0.0352 -0.0337 -0.0337 -0.0337 -0.0337 2.3613 2.3613 2.3613 2.3613 3.6959 3.6959 6.6529 6.6529 6.6529 6.6529 6.6550 6.6550 8.2973 8.2973 8.3382 8.3382 8.3382 8.3382 10.5253 10.5262 k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -8.1158 -8.1158 -1.9517 -1.9517 -0.0352 -0.0352 -0.0337 -0.0337 -0.0337 -0.0337 2.3613 2.3613 2.3613 2.3613 3.6959 3.6959 6.6529 6.6529 6.6529 6.6529 6.6550 6.6550 8.2973 8.2973 8.3382 8.3382 8.3382 8.3382 10.5253 10.5261 k = 0.0076 0.0076 0.0076 ( 2334 PWs) bands (ev): -8.1153 -8.1153 -1.9546 -1.9546 -0.0371 -0.0371 -0.0361 -0.0361 -0.0289 -0.0289 2.3648 2.3648 2.3648 2.3648 3.6932 3.6932 6.6459 6.6459 6.6477 6.6477 6.6494 6.6494 8.3012 8.3012 8.3396 8.3396 8.3453 8.3453 10.5265 10.5272 k = 0.0152 0.0152 0.0152 ( 2346 PWs) bands (ev): -8.1137 -8.1137 -1.9631 -1.9631 -0.0440 -0.0440 -0.0430 -0.0430 -0.0135 -0.0135 2.3753 2.3753 2.3753 2.3753 3.6851 3.6851 6.6249 6.6249 6.6321 6.6321 6.6336 6.6336 8.3097 8.3097 8.3438 8.3438 8.3689 8.3689 10.5291 10.5295 k = 0.0227 0.0227 0.0227 ( 2346 PWs) bands (ev): -8.1110 -8.1110 -1.9770 -1.9770 -0.0554 -0.0554 -0.0544 -0.0544 0.0121 0.0121 2.3927 2.3927 2.3927 2.3927 3.6715 3.6715 6.5917 6.5917 6.6064 6.6064 6.6077 6.6077 8.3196 8.3196 8.3507 8.3507 8.4102 8.4102 10.5341 10.5343 k = 0.0303 0.0303 0.0303 ( 2349 PWs) bands (ev): -8.1073 -8.1073 -1.9956 -1.9956 -0.0710 -0.0710 -0.0700 -0.0700 0.0471 0.0471 2.4168 2.4168 2.4168 2.4168 3.6522 3.6522 6.5490 6.5490 6.5710 6.5710 6.5721 6.5721 8.3307 8.3307 8.3602 8.3602 8.4663 8.4663 10.5410 10.5418 k = 0.0379 0.0379 0.0379 ( 2346 PWs) bands (ev): -8.1024 -8.1024 -2.0186 -2.0186 -0.0905 -0.0905 -0.0895 -0.0895 0.0911 0.0911 2.4471 2.4471 2.4472 2.4472 3.6273 3.6273 6.4999 6.4999 6.5263 6.5263 6.5272 6.5272 8.3436 8.3436 8.3720 8.3720 8.5334 8.5335 10.5498 10.5507 k = 0.0455 0.0455 0.0455 ( 2352 PWs) bands (ev): -8.0966 -8.0966 -2.0450 -2.0450 -0.1137 -0.1137 -0.1127 -0.1127 0.1432 0.1432 2.4834 2.4834 2.4835 2.4835 3.5966 3.5966 6.4469 6.4469 6.4728 6.4728 6.4735 6.4735 8.3584 8.3584 8.3861 8.3861 8.6081 8.6081 10.5613 10.5621 k = 0.0530 0.0530 0.0530 ( 2358 PWs) bands (ev): -8.0898 -8.0898 -2.0744 -2.0744 -0.1401 -0.1401 -0.1391 -0.1391 0.2029 0.2029 2.5253 2.5253 2.5254 2.5254 3.5599 3.5599 6.3925 6.3925 6.4113 6.4113 6.4118 6.4118 8.3751 8.3751 8.4023 8.4023 8.6873 8.6873 10.5751 10.5759 k = 0.0606 0.0606 0.0606 ( 2358 PWs) bands (ev): -8.0819 -8.0819 -2.1059 -2.1059 -0.1694 -0.1694 -0.1684 -0.1684 0.2694 0.2694 2.5724 2.5724 2.5724 2.5724 3.5172 3.5172 6.3380 6.3380 6.3423 6.3423 6.3434 6.3434 8.3935 8.3935 8.4203 8.4203 8.7681 8.7681 10.5912 10.5912 k = 0.0682 0.0682 0.0682 ( 2361 PWs) bands (ev): -8.0730 -8.0730 -2.1390 -2.1390 -0.2011 -0.2011 -0.2001 -0.2001 0.3420 0.3420 2.6241 2.6241 2.6242 2.6242 3.4684 3.4684 6.2661 6.2661 6.2665 6.2665 6.2877 6.2877 8.4136 8.4136 8.4400 8.4400 8.8483 8.8483 10.6112 10.6323 k = 0.0758 0.0758 0.0758 ( 2361 PWs) bands (ev): -8.0632 -8.0632 -2.1730 -2.1730 -0.2348 -0.2348 -0.2338 -0.2338 0.4202 0.4202 2.6802 2.6802 2.6803 2.6803 3.4136 3.4136 6.1840 6.1840 6.1845 6.1845 6.2395 6.2395 8.4353 8.4353 8.4613 8.4613 8.9254 8.9254 10.6323 10.6333 k = 0.0833 0.0833 0.0833 ( 2367 PWs) bands (ev): -8.0525 -8.0525 -2.2075 -2.2075 -0.2703 -0.2703 -0.2693 -0.2693 0.5034 0.5034 2.7401 2.7401 2.7402 2.7402 3.3529 3.3529 6.0964 6.0964 6.0970 6.0970 6.1957 6.1957 8.4583 8.4583 8.4840 8.4840 8.9975 8.9975 10.6570 10.6577 k = 0.0909 0.0909 0.0909 ( 2367 PWs) bands (ev): -8.0409 -8.0409 -2.2419 -2.2419 -0.3072 -0.3072 -0.3062 -0.3062 0.5911 0.5911 2.8036 2.8036 2.8037 2.8037 3.2865 3.2865 6.0038 6.0038 6.0047 6.0047 6.1568 6.1568 8.4827 8.4827 8.5082 8.5082 9.0626 9.0626 10.6849 10.6860 k = 0.0985 0.0985 0.0985 ( 2358 PWs) bands (ev): -8.0284 -8.0284 -2.2758 -2.2758 -0.3451 -0.3451 -0.3441 -0.3441 0.6828 0.6828 2.8702 2.8702 2.8703 2.8703 3.2147 3.2147 5.9069 5.9069 5.9079 5.9079 6.1232 6.1232 8.5083 8.5083 8.5336 8.5336 9.1189 9.1189 10.7162 10.7169 k = 0.1061 0.1061 0.1061 ( 2358 PWs) bands (ev): -8.0151 -8.0151 -2.3090 -2.3090 -0.3837 -0.3837 -0.3827 -0.3827 0.7782 0.7782 2.9396 2.9396 2.9397 2.9397 3.1379 3.1379 5.8062 5.8062 5.8075 5.8075 6.0949 6.0949 8.5352 8.5352 8.5602 8.5602 9.1648 9.1648 10.7500 10.7509 k = 0.1136 0.1136 0.1136 ( 2352 PWs) bands (ev): -8.0010 -8.0010 -2.3410 -2.3410 -0.4229 -0.4229 -0.4219 -0.4219 0.8767 0.8767 3.0114 3.0114 3.0116 3.0116 3.0565 3.0565 5.7023 5.7023 5.7037 5.7037 6.0720 6.0720 8.5631 8.5631 8.5880 8.5880 9.1989 9.1989 10.7876 10.7880 k = 0.1212 0.1212 0.1212 ( 2358 PWs) bands (ev): -7.9861 -7.9861 -2.3716 -2.3716 -0.4623 -0.4623 -0.4613 -0.4613 0.9782 0.9782 2.9711 2.9711 3.0854 3.0854 3.0856 3.0856 5.5957 5.5957 5.5972 5.5972 6.0542 6.0542 8.5922 8.5922 8.6169 8.6169 9.2202 9.2202 10.8285 10.8290 k = 0.1288 0.1288 0.1288 ( 2358 PWs) bands (ev): -7.9706 -7.9706 -2.4005 -2.4005 -0.5018 -0.5018 -0.5008 -0.5008 1.0821 1.0821 2.8822 2.8822 3.1613 3.1613 3.1615 3.1615 5.4867 5.4867 5.4884 5.4884 6.0411 6.0411 8.6223 8.6223 8.6468 8.6468 9.2277 9.2277 10.8728 10.8735 k = 0.1364 0.1364 0.1364 ( 2358 PWs) bands (ev): -7.9543 -7.9543 -2.4276 -2.4276 -0.5412 -0.5412 -0.5402 -0.5402 1.1880 1.1880 2.7904 2.7904 3.2388 3.2388 3.2390 3.2390 5.3759 5.3759 5.3777 5.3777 6.0324 6.0324 8.6534 8.6534 8.6778 8.6778 9.2212 9.2212 10.9206 10.9210 k = 0.1439 0.1439 0.1439 ( 2358 PWs) bands (ev): -7.9375 -7.9375 -2.4525 -2.4525 -0.5803 -0.5803 -0.5793 -0.5793 1.2956 1.2956 2.6966 2.6966 3.3176 3.3176 3.3179 3.3179 5.2637 5.2637 5.2656 5.2656 6.0275 6.0275 8.6854 8.6854 8.7098 8.7098 9.2005 9.2005 10.9713 10.9721 k = 0.1515 0.1515 0.1515 ( 2358 PWs) bands (ev): -7.9201 -7.9201 -2.4752 -2.4752 -0.6189 -0.6189 -0.6179 -0.6179 1.4041 1.4041 2.6017 2.6017 3.3975 3.3975 3.3978 3.3978 5.1503 5.1503 5.1523 5.1523 6.0258 6.0258 8.7184 8.7184 8.7427 8.7427 9.1663 9.1663 11.0258 11.0262 k = 0.1591 0.1591 0.1591 ( 2340 PWs) bands (ev): -7.9022 -7.9022 -2.4955 -2.4955 -0.6570 -0.6570 -0.6560 -0.6560 1.5126 1.5126 2.5068 2.5068 3.4782 3.4782 3.4785 3.4785 5.0363 5.0363 5.0384 5.0384 6.0265 6.0265 8.7521 8.7521 8.7765 8.7765 9.1193 9.1193 11.0845 11.1037 k = 0.1667 0.1667 0.1667 ( 2340 PWs) bands (ev): -7.8838 -7.8838 -2.5133 -2.5133 -0.6943 -0.6943 -0.6933 -0.6933 1.6194 1.6194 2.4140 2.4140 3.5594 3.5594 3.5597 3.5597 4.9219 4.9219 4.9241 4.9241 6.0288 6.0288 8.7866 8.7866 8.8111 8.8111 9.0611 9.0611 11.1598 11.1598 k = 0.1742 0.1742 0.1742 ( 2340 PWs) bands (ev): -7.8651 -7.8651 -2.5284 -2.5284 -0.7309 -0.7309 -0.7299 -0.7299 1.7204 1.7204 2.3275 2.3275 3.6408 3.6408 3.6412 3.6412 4.8076 4.8076 4.8099 4.8099 6.0319 6.0319 8.8214 8.8214 8.8466 8.8466 8.9934 8.9934 11.2185 11.2185 k = 0.1818 0.1818 0.1818 ( 2346 PWs) bands (ev): -7.8460 -7.8460 -2.5408 -2.5408 -0.7666 -0.7666 -0.7656 -0.7656 1.8063 1.8063 2.2569 2.2569 3.7220 3.7220 3.7223 3.7223 4.6940 4.6940 4.6964 4.6964 6.0347 6.0347 8.8544 8.8544 8.8828 8.8828 8.9205 8.9205 11.2797 11.2797 k = 0.1894 0.1894 0.1894 ( 2346 PWs) bands (ev): -7.8266 -7.8266 -2.5503 -2.5503 -0.8013 -0.8013 -0.8003 -0.8003 1.8538 1.8538 2.2256 2.2256 3.8022 3.8022 3.8025 3.8025 4.5818 4.5818 4.5842 4.5842 6.0360 6.0360 8.8287 8.8287 8.9012 8.9012 8.9196 8.9196 11.3435 11.3435 k = 0.1970 0.1970 0.1970 ( 2346 PWs) bands (ev): -7.8069 -7.8069 -2.5568 -2.5568 -0.8350 -0.8350 -0.8339 -0.8339 1.8388 1.8388 2.2580 2.2580 3.8801 3.8801 3.8803 3.8803 4.4724 4.4724 4.4748 4.4748 6.0346 6.0346 8.7465 8.7465 8.9359 8.9359 8.9572 8.9572 11.4098 11.4098 k = 0.2045 0.2045 0.2045 ( 2343 PWs) bands (ev): -7.7871 -7.7871 -2.5603 -2.5603 -0.8675 -0.8675 -0.8665 -0.8665 1.7764 1.7764 2.3390 2.3390 3.9523 3.9523 3.9524 3.9524 4.3694 4.3694 4.3716 4.3716 6.0288 6.0288 8.6614 8.6614 8.9734 8.9734 8.9953 8.9953 11.4787 11.4787 k = 0.2121 0.2121 0.2121 ( 2343 PWs) bands (ev): -7.7671 -7.7671 -2.5607 -2.5607 -0.8990 -0.8990 -0.8980 -0.8980 1.6931 1.6931 2.4422 2.4422 4.0073 4.0073 4.0078 4.0078 4.2841 4.2841 4.2857 4.2857 6.0172 6.0172 8.5779 8.5779 9.0118 9.0118 9.0339 9.0339 11.5500 11.5500 k = 0.2197 0.2197 0.2197 ( 2331 PWs) bands (ev): -7.7471 -7.7471 -2.5580 -2.5580 -0.9292 -0.9292 -0.9282 -0.9282 1.6018 1.6018 2.5551 2.5551 4.0108 4.0108 4.0126 4.0126 4.2508 4.2508 4.2512 4.2512 5.9980 5.9980 8.4990 8.4990 9.0508 9.0508 9.0730 9.0730 11.6239 11.6239 k = 0.2273 0.2273 0.2273 ( 2337 PWs) bands (ev): -7.7271 -7.7271 -2.5521 -2.5521 -0.9583 -0.9583 -0.9573 -0.9573 1.5072 1.5072 2.6725 2.6725 3.9464 3.9464 3.9491 3.9491 4.2856 4.2856 4.2860 4.2860 5.9695 5.9695 8.4273 8.4273 9.0903 9.0903 9.1125 9.1125 11.7003 11.7003 k = 0.2348 0.2348 0.2348 ( 2334 PWs) bands (ev): -7.7071 -7.7071 -2.5429 -2.5429 -0.9860 -0.9860 -0.9851 -0.9851 1.4116 1.4116 2.7925 2.7925 3.8531 3.8531 3.8560 3.8560 4.3501 4.3501 4.3508 4.3508 5.9302 5.9302 8.3653 8.3653 9.1301 9.1301 9.1524 9.1524 11.7792 11.7792 k = 0.2424 0.2424 0.2424 ( 2331 PWs) bands (ev): -7.6872 -7.6872 -2.5305 -2.5305 -1.0125 -1.0125 -1.0116 -1.0116 1.3162 1.3162 2.9139 2.9139 3.7518 3.7518 3.7548 3.7548 4.4235 4.4235 4.4242 4.4242 5.8790 5.8790 8.3150 8.3150 9.1702 9.1702 9.1925 9.1925 11.8606 11.8606 k = 0.2500 0.2500 0.2500 ( 2332 PWs) bands (ev): -7.6675 -7.6675 -2.5149 -2.5149 -1.0378 -1.0378 -1.0368 -1.0368 1.2217 1.2217 3.0358 3.0358 3.6484 3.6484 3.6515 3.6515 4.4997 4.4997 4.5004 4.5004 5.8149 5.8149 8.2779 8.2779 9.2105 9.2105 9.2328 9.2328 11.9445 11.9445 k = 0.2576 0.2576 0.2576 ( 2326 PWs) bands (ev): -7.6479 -7.6479 -2.4959 -2.4959 -1.0616 -1.0616 -1.0607 -1.0607 1.1285 1.1285 3.1577 3.1577 3.5449 3.5449 3.5481 3.5481 4.5766 4.5766 4.5774 4.5774 5.7379 5.7379 8.2549 8.2549 9.2510 9.2510 9.2732 9.2732 12.0309 12.0309 k = 0.2652 0.2652 0.2652 ( 2338 PWs) bands (ev): -7.6287 -7.6287 -2.4737 -2.4737 -1.0843 -1.0843 -1.0833 -1.0833 1.0369 1.0369 3.2792 3.2792 3.4423 3.4423 3.4455 3.4455 4.6533 4.6533 4.6542 4.6542 5.6485 5.6485 8.2460 8.2460 9.2915 9.2915 9.3137 9.3137 12.1197 12.1197 k = 0.2727 0.2727 0.2727 ( 2344 PWs) bands (ev): -7.6097 -7.6097 -2.4483 -2.4483 -1.1055 -1.1055 -1.1046 -1.1046 0.9474 0.9474 3.3409 3.3409 3.3443 3.3443 3.3996 3.3996 4.7294 4.7294 4.7303 4.7303 5.5477 5.5477 8.2509 8.2509 9.3319 9.3319 9.3542 9.3542 12.2109 12.2109 k = 0.2803 0.2803 0.2803 ( 2344 PWs) bands (ev): -7.5910 -7.5910 -2.4197 -2.4197 -1.1255 -1.1255 -1.1246 -1.1246 0.8600 0.8600 3.2413 3.2413 3.2446 3.2446 3.5183 3.5183 4.8046 4.8046 4.8055 4.8055 5.4371 5.4371 8.2688 8.2688 9.3723 9.3723 9.3946 9.3946 12.3046 12.3046 k = 0.2879 0.2879 0.2879 ( 2344 PWs) bands (ev): -7.5727 -7.5727 -2.3878 -2.3878 -1.1442 -1.1442 -1.1433 -1.1433 0.7750 0.7750 3.1435 3.1435 3.1469 3.1469 3.6345 3.6345 4.8786 4.8786 4.8795 4.8795 5.3188 5.3188 8.2986 8.2986 9.4126 9.4126 9.4349 9.4349 12.4007 12.4007 k = 0.2955 0.2955 0.2955 ( 2344 PWs) bands (ev): -7.5548 -7.5548 -2.3530 -2.3530 -1.1616 -1.1616 -1.1607 -1.1607 0.6926 0.6926 3.0477 3.0477 3.0511 3.0511 3.7468 3.7468 4.9512 4.9512 4.9522 4.9522 5.1954 5.1954 8.3391 8.3391 9.4525 9.4525 9.4749 9.4749 12.4992 12.4992 k = 0.3030 0.3030 0.3030 ( 2347 PWs) bands (ev): -7.5373 -7.5373 -2.3151 -2.3151 -1.1777 -1.1777 -1.1768 -1.1768 0.6130 0.6130 2.9540 2.9540 2.9575 2.9575 3.8530 3.8530 5.0224 5.0224 5.0234 5.0234 5.0702 5.0702 8.3891 8.3891 9.4922 9.4922 9.5145 9.5145 12.6001 12.6001 k = 0.3106 0.3106 0.3106 ( 2344 PWs) bands (ev): -7.5204 -7.5204 -2.2743 -2.2743 -1.1925 -1.1925 -1.1917 -1.1917 0.5364 0.5364 2.8627 2.8627 2.8663 2.8663 3.9490 3.9490 4.9482 4.9482 5.0919 5.0919 5.0929 5.0929 8.4472 8.4472 9.5314 9.5314 9.5538 9.5538 12.7034 12.7034 k = 0.3182 0.3182 0.3182 ( 2350 PWs) bands (ev): -7.5039 -7.5039 -2.2308 -2.2308 -1.2062 -1.2062 -1.2053 -1.2053 0.4630 0.4630 2.7738 2.7738 2.7774 2.7774 4.0273 4.0273 4.8385 4.8385 5.1596 5.1596 5.1607 5.1607 8.5125 8.5125 9.5702 9.5702 9.5926 9.5926 12.8090 12.8090 k = 0.3258 0.3258 0.3258 ( 2356 PWs) bands (ev): -7.4880 -7.4880 -2.1846 -2.1846 -1.2186 -1.2186 -1.2178 -1.2178 0.3929 0.3929 2.6874 2.6874 2.6911 2.6911 4.0732 4.0732 4.7561 4.7561 5.2255 5.2255 5.2266 5.2266 8.5839 8.5839 9.6083 9.6083 9.6308 9.6308 12.9170 12.9170 k = 0.3333 0.3333 0.3333 ( 2353 PWs) bands (ev): -7.4726 -7.4726 -2.1361 -2.1361 -1.2299 -1.2299 -1.2291 -1.2291 0.3265 0.3265 2.6037 2.6037 2.6074 2.6074 4.0678 4.0678 4.7208 4.7208 5.2894 5.2894 5.2906 5.2906 8.6606 8.6606 9.6459 9.6459 9.6684 9.6684 13.0273 13.0273 k = 0.3409 0.3409 0.3409 ( 2359 PWs) bands (ev): -7.4578 -7.4578 -2.0854 -2.0854 -1.2401 -1.2401 -1.2393 -1.2393 0.2638 0.2638 2.5227 2.5227 2.5265 2.5265 4.0052 4.0052 4.7392 4.7392 5.3513 5.3513 5.3524 5.3524 8.7415 8.7415 9.6826 9.6826 9.7052 9.7052 13.1399 13.1399 k = 0.3485 0.3485 0.3485 ( 2353 PWs) bands (ev): -7.4436 -7.4436 -2.0327 -2.0327 -1.2491 -1.2491 -1.2484 -1.2484 0.2052 0.2052 2.4446 2.4446 2.4484 2.4484 3.9008 3.9008 4.7962 4.7962 5.4109 5.4109 5.4121 5.4121 8.8259 8.8259 9.7186 9.7186 9.7413 9.7413 13.2548 13.2548 k = 0.3561 0.3561 0.3561 ( 2353 PWs) bands (ev): -7.4300 -7.4300 -1.9784 -1.9784 -1.2572 -1.2572 -1.2565 -1.2565 0.1510 0.1510 2.3694 2.3694 2.3732 2.3732 3.7730 3.7730 4.8740 4.8740 5.4683 5.4683 5.4696 5.4696 8.9131 8.9131 9.7536 9.7536 9.7763 9.7763 13.3720 13.3720 k = 0.3636 0.3636 0.3636 ( 2353 PWs) bands (ev): -7.4170 -7.4170 -1.9229 -1.9229 -1.2643 -1.2643 -1.2636 -1.2636 0.1013 0.1013 2.2973 2.2973 2.3011 2.3011 3.6332 3.6332 4.9615 4.9615 5.5234 5.5234 5.5247 5.5247 9.0023 9.0023 9.7876 9.7876 9.8104 9.8104 13.3504 13.3504 k = 0.3712 0.3712 0.3712 ( 2353 PWs) bands (ev): -7.4047 -7.4047 -1.8666 -1.8666 -1.2704 -1.2704 -1.2698 -1.2698 0.0566 0.0566 2.2283 2.2283 2.2322 2.2322 3.4872 3.4872 5.0530 5.0530 5.5760 5.5760 5.5773 5.5773 9.0928 9.0928 9.8205 9.8205 9.8434 9.8434 13.2311 13.2311 k = 0.3788 0.3788 0.3788 ( 2359 PWs) bands (ev): -7.3930 -7.3930 -1.8099 -1.8099 -1.2757 -1.2757 -1.2751 -1.2751 0.0172 0.0172 2.1625 2.1625 2.1664 2.1664 3.3385 3.3385 5.1455 5.1455 5.6260 5.6260 5.6274 5.6274 9.1839 9.1839 9.8523 9.8523 9.8752 9.8752 13.1154 13.1154 k = 0.3864 0.3864 0.3864 ( 2353 PWs) bands (ev): -7.3821 -7.3821 -1.7535 -1.7535 -1.2802 -1.2802 -1.2796 -1.2796 -0.0165 -0.0165 2.1001 2.1001 2.1041 2.1041 3.1891 3.1891 5.2370 5.2370 5.6735 5.6735 5.6749 5.6749 9.2750 9.2750 9.8827 9.8827 9.9057 9.9057 13.0037 13.0037 k = 0.3939 0.3939 0.3939 ( 2353 PWs) bands (ev): -7.3717 -7.3717 -1.6979 -1.6979 -1.2840 -1.2840 -1.2834 -1.2834 -0.0441 -0.0441 2.0411 2.0411 2.0451 2.0451 3.0402 3.0402 5.3265 5.3265 5.7183 5.7183 5.7198 5.7198 9.3652 9.3652 9.9117 9.9117 9.9347 9.9347 12.8963 12.8963 k = 0.4015 0.4015 0.4015 ( 2338 PWs) bands (ev): -7.3621 -7.3621 -1.6438 -1.6438 -1.2871 -1.2871 -1.2865 -1.2865 -0.0652 -0.0652 1.9857 1.9857 1.9898 1.9898 2.8929 2.8929 5.4131 5.4131 5.7604 5.7604 5.7618 5.7618 9.4539 9.4539 9.9393 9.9393 9.9624 9.9624 12.7937 12.7937 k = 0.4091 0.4091 0.4091 ( 2338 PWs) bands (ev): -7.3531 -7.3531 -1.5919 -1.5919 -1.2895 -1.2895 -1.2890 -1.2890 -0.0794 -0.0794 1.9339 1.9339 1.9380 1.9380 2.7482 2.7482 5.4961 5.4961 5.7996 5.7996 5.8011 5.8011 9.5402 9.5402 9.9653 9.9653 9.9884 9.9884 12.6964 12.6964 k = 0.4167 0.4167 0.4167 ( 2344 PWs) bands (ev): -7.3449 -7.3449 -1.5431 -1.5431 -1.2915 -1.2915 -1.2910 -1.2910 -0.0863 -0.0863 1.8858 1.8858 1.8900 1.8900 2.6068 2.6068 5.5748 5.5748 5.8360 5.8360 5.8375 5.8375 9.6236 9.6236 9.9897 9.9897 10.0128 10.0128 12.6047 12.6047 k = 0.4242 0.4242 0.4242 ( 2344 PWs) bands (ev): -7.3374 -7.3374 -1.4978 -1.4978 -1.2930 -1.2930 -1.2925 -1.2925 -0.0859 -0.0859 1.8416 1.8416 1.8457 1.8457 2.4695 2.4695 5.6488 5.6488 5.8694 5.8694 5.8709 5.8709 9.7031 9.7031 10.0124 10.0124 10.0354 10.0354 12.5190 12.5190 k = 0.4318 0.4318 0.4318 ( 2344 PWs) bands (ev): -7.3306 -7.3306 -1.4568 -1.4568 -1.2941 -1.2941 -1.2936 -1.2936 -0.0783 -0.0783 1.8012 1.8012 1.8054 1.8054 2.3374 2.3374 5.7176 5.7176 5.8998 5.8998 5.9013 5.9013 9.7780 9.7780 10.0332 10.0332 10.0561 10.0561 12.4399 12.4399 k = 0.4394 0.4394 0.4394 ( 2347 PWs) bands (ev): -7.3244 -7.3244 -1.4205 -1.4205 -1.2949 -1.2949 -1.2944 -1.2944 -0.0637 -0.0637 1.7649 1.7649 1.7691 1.7691 2.2114 2.2114 5.7806 5.7806 5.9271 5.9271 5.9287 5.9287 9.8475 9.8475 10.0522 10.0522 10.0749 10.0749 12.3677 12.3677 k = 0.4470 0.4470 0.4470 ( 2341 PWs) bands (ev): -7.3190 -7.3190 -1.3891 -1.3891 -1.2954 -1.2954 -1.2949 -1.2949 -0.0430 -0.0430 1.7326 1.7326 1.7368 1.7368 2.0928 2.0928 5.8375 5.8375 5.9513 5.9513 5.9530 5.9530 9.9107 9.9107 10.0694 10.0694 10.0917 10.0917 12.3029 12.3029 k = 0.4545 0.4545 0.4545 ( 2335 PWs) bands (ev): -7.3143 -7.3143 -1.3626 -1.3626 -1.2957 -1.2957 -1.2952 -1.2952 -0.0176 -0.0176 1.7044 1.7044 1.7087 1.7087 1.9830 1.9830 5.8877 5.8877 5.9724 5.9724 5.9741 5.9741 9.9669 9.9669 10.0848 10.0848 10.1065 10.1065 12.2458 12.2458 k = 0.4621 0.4621 0.4621 ( 2335 PWs) bands (ev): -7.3104 -7.3104 -1.3411 -1.3411 -1.2958 -1.2958 -1.2954 -1.2954 0.0109 0.0109 1.6805 1.6805 1.6848 1.6848 1.8838 1.8838 5.9310 5.9310 5.9903 5.9903 5.9920 5.9920 10.0152 10.0152 10.0984 10.0984 10.1190 10.1190 12.1968 12.1968 k = 0.4697 0.4697 0.4697 ( 2320 PWs) bands (ev): -7.3071 -7.3071 -1.3240 -1.3240 -1.2959 -1.2959 -1.2954 -1.2954 0.0400 0.0400 1.6608 1.6608 1.6651 1.6651 1.7973 1.7973 5.9670 5.9670 6.0051 6.0051 6.0067 6.0067 10.0544 10.0544 10.1109 10.1109 10.1294 10.1294 12.1563 12.1563 k = 0.4773 0.4773 0.4773 ( 2320 PWs) bands (ev): -7.3045 -7.3045 -1.3113 -1.3113 -1.2959 -1.2959 -1.2954 -1.2954 0.0671 0.0671 1.6454 1.6454 1.6498 1.6498 1.7261 1.7261 5.9952 5.9952 6.0165 6.0165 6.0182 6.0182 10.0831 10.0831 10.1230 10.1230 10.1375 10.1375 12.1245 12.1245 k = 0.4848 0.4848 0.4848 ( 2320 PWs) bands (ev): -7.3027 -7.3027 -1.3025 -1.3025 -1.2958 -1.2958 -1.2954 -1.2954 0.0893 0.0893 1.6343 1.6343 1.6388 1.6388 1.6727 1.6727 6.0156 6.0156 6.0247 6.0247 6.0265 6.0265 10.1005 10.1005 10.1351 10.1351 10.1434 10.1434 12.1016 12.1016 k = 0.4924 0.4924 0.4924 ( 2320 PWs) bands (ev): -7.3016 -7.3016 -1.2974 -1.2974 -1.2958 -1.2958 -1.2954 -1.2954 0.1039 0.1039 1.6271 1.6271 1.6322 1.6322 1.6400 1.6400 6.0276 6.0276 6.0296 6.0296 6.0317 6.0317 10.1089 10.1089 10.1445 10.1445 10.1469 10.1469 12.0878 12.0878 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -7.3013 -7.3013 -1.2960 -1.2960 -1.2954 -1.2954 -1.2954 -1.2954 0.1090 0.1090 1.6235 1.6235 1.6300 1.6300 1.6300 1.6300 6.0313 6.0313 6.0313 6.0313 6.0338 6.0338 10.1114 10.1114 10.1480 10.1480 10.1480 10.1480 12.0832 12.0832 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -7.3013 -7.3013 -1.2960 -1.2960 -1.2954 -1.2954 -1.2954 -1.2954 0.1090 0.1090 1.6235 1.6235 1.6300 1.6300 1.6300 1.6300 6.0313 6.0313 6.0313 6.0313 6.0338 6.0338 10.1114 10.1114 10.1480 10.1480 10.1480 10.1480 12.0832 12.0832 k = 0.4907 0.5000 0.4907 ( 2320 PWs) bands (ev): -7.3016 -7.3016 -1.2976 -1.2976 -1.2963 -1.2963 -1.2946 -1.2946 0.1039 0.1039 1.6272 1.6272 1.6330 1.6330 1.6391 1.6391 6.0271 6.0271 6.0296 6.0296 6.0323 6.0323 10.1089 10.1089 10.1446 10.1446 10.1467 10.1467 12.0878 12.0878 k = 0.4815 0.5000 0.4815 ( 2320 PWs) bands (ev): -7.3027 -7.3027 -1.3036 -1.3036 -1.2984 -1.2984 -1.2917 -1.2917 0.0892 0.0892 1.6321 1.6321 1.6448 1.6448 1.6688 1.6688 6.0133 6.0133 6.0231 6.0231 6.0305 6.0305 10.1009 10.1009 10.1350 10.1350 10.1431 10.1431 12.1015 12.1015 k = 0.4722 0.5000 0.4722 ( 2320 PWs) bands (ev): -7.3045 -7.3045 -1.3137 -1.3137 -1.3018 -1.3018 -1.2868 -1.2868 0.0666 0.0666 1.6385 1.6385 1.6653 1.6653 1.7174 1.7174 5.9901 5.9901 6.0120 6.0120 6.0282 6.0282 10.0854 10.0854 10.1206 10.1206 10.1377 10.1377 12.1242 12.1242 k = 0.4630 0.5000 0.4630 ( 2320 PWs) bands (ev): -7.3070 -7.3070 -1.3282 -1.3282 -1.3063 -1.3063 -1.2800 -1.2800 0.0384 0.0384 1.6470 1.6470 1.6940 1.6940 1.7825 1.7825 5.9579 5.9579 5.9965 5.9965 6.0252 6.0252 10.0602 10.0602 10.1031 10.1031 10.1312 10.1312 12.1556 12.1556 k = 0.4537 0.5000 0.4537 ( 2332 PWs) bands (ev): -7.3103 -7.3103 -1.3473 -1.3473 -1.3118 -1.3118 -1.2713 -1.2713 0.0070 0.0070 1.6579 1.6579 1.7306 1.7306 1.8617 1.8617 5.9170 5.9170 5.9765 5.9765 6.0213 6.0213 10.0251 10.0251 10.0827 10.0827 10.1239 10.1239 12.1954 12.1954 k = 0.4444 0.5000 0.4444 ( 2338 PWs) bands (ev): -7.3142 -7.3142 -1.3713 -1.3713 -1.3181 -1.3181 -1.2606 -1.2606 -0.0250 -0.0250 1.6711 1.6711 1.7749 1.7749 1.9527 1.9527 5.8679 5.8679 5.9522 5.9522 6.0166 6.0166 9.9809 9.9809 10.0592 10.0592 10.1158 10.1158 12.2431 12.2431 k = 0.4352 0.5000 0.4352 ( 2342 PWs) bands (ev): -7.3188 -7.3188 -1.4004 -1.4004 -1.3250 -1.3250 -1.2480 -1.2480 -0.0556 -0.0556 1.6868 1.6868 1.8265 1.8265 2.0537 2.0537 5.8110 5.8110 5.9237 5.9237 6.0111 6.0111 9.9284 9.9284 10.0322 10.0322 10.1067 10.1067 12.2983 12.2983 k = 0.4259 0.5000 0.4259 ( 2338 PWs) bands (ev): -7.3241 -7.3241 -1.4348 -1.4348 -1.3320 -1.3320 -1.2335 -1.2335 -0.0831 -0.0831 1.7047 1.7047 1.8851 1.8851 2.1630 2.1630 5.7467 5.7467 5.8910 5.8910 6.0048 6.0048 9.8681 9.8681 10.0018 10.0018 10.0966 10.0966 12.3604 12.3604 k = 0.4167 0.5000 0.4167 ( 2336 PWs) bands (ev): -7.3300 -7.3300 -1.4743 -1.4743 -1.3391 -1.3391 -1.2170 -1.2170 -0.1063 -0.1063 1.7251 1.7251 1.9505 1.9505 2.2793 2.2793 5.6755 5.6755 5.8542 5.8542 5.9978 5.9978 9.8006 9.8006 9.9682 9.9682 10.0855 10.0855 12.4288 12.4288 k = 0.4074 0.5000 0.4074 ( 2342 PWs) bands (ev): -7.3366 -7.3366 -1.5189 -1.5189 -1.3459 -1.3459 -1.1986 -1.1986 -0.1243 -0.1243 1.7478 1.7478 2.0223 2.0223 2.4014 2.4014 5.5981 5.5981 5.8133 5.8133 5.9902 5.9902 9.7264 9.7264 9.9316 9.9316 10.0733 10.0733 12.5028 12.5028 k = 0.3981 0.5000 0.3981 ( 2342 PWs) bands (ev): -7.3438 -7.3438 -1.5682 -1.5682 -1.3521 -1.3521 -1.1784 -1.1784 -0.1366 -0.1366 1.7728 1.7728 2.1001 2.1001 2.5283 2.5283 5.5148 5.5148 5.7686 5.7686 5.9819 5.9819 9.6458 9.6458 9.8922 9.8922 10.0600 10.0600 12.5819 12.5819 k = 0.3889 0.5000 0.3889 ( 2354 PWs) bands (ev): -7.3517 -7.3517 -1.6218 -1.6218 -1.3575 -1.3575 -1.1562 -1.1562 -0.1430 -0.1430 1.8002 1.8002 2.1837 2.1837 2.6594 2.6594 5.4263 5.4263 5.7200 5.7200 5.9730 5.9730 9.5594 9.5594 9.8503 9.8503 10.0457 10.0457 12.6652 12.6652 k = 0.3796 0.5000 0.3796 ( 2354 PWs) bands (ev): -7.3601 -7.3601 -1.6791 -1.6791 -1.3618 -1.3618 -1.1322 -1.1322 -0.1435 -0.1435 1.8298 1.8298 2.2727 2.2727 2.7940 2.7940 5.3330 5.3330 5.6678 5.6678 5.9636 5.9636 9.4678 9.4678 9.8062 9.8062 10.0304 10.0304 12.7521 12.7521 k = 0.3704 0.5000 0.3704 ( 2354 PWs) bands (ev): -7.3691 -7.3691 -1.7396 -1.7396 -1.3649 -1.3649 -1.1063 -1.1063 -0.1384 -0.1384 1.8617 1.8617 2.3668 2.3668 2.9313 2.9313 5.2354 5.2354 5.6121 5.6121 5.9537 5.9537 9.3715 9.3715 9.7602 9.7602 10.0141 10.0141 12.8418 12.8418 k = 0.3611 0.5000 0.3611 ( 2358 PWs) bands (ev): -7.3786 -7.3786 -1.8027 -1.8027 -1.3665 -1.3665 -1.0786 -1.0786 -0.1278 -0.1278 1.8959 1.8959 2.4655 2.4655 3.0709 3.0709 5.1340 5.1340 5.5529 5.5529 5.9435 5.9435 9.2710 9.2710 9.7125 9.7125 9.9968 9.9968 12.9334 12.9334 k = 0.3519 0.5000 0.3519 ( 2358 PWs) bands (ev): -7.3886 -7.3886 -1.8678 -1.8678 -1.3663 -1.3663 -1.0490 -1.0490 -0.1122 -0.1122 1.9323 1.9323 2.5687 2.5687 3.2122 3.2122 5.0294 5.0294 5.4905 5.4905 5.9330 5.9330 9.1671 9.1671 9.6636 9.6636 9.9786 9.9786 13.0262 13.0262 k = 0.3426 0.5000 0.3426 ( 2358 PWs) bands (ev): -7.3990 -7.3990 -1.9344 -1.9344 -1.3643 -1.3643 -1.0176 -1.0176 -0.0917 -0.0917 1.9708 1.9708 2.6759 2.6759 3.3546 3.3546 4.9219 4.9219 5.4249 5.4249 5.9223 5.9223 9.0603 9.0603 9.6136 9.6136 9.9596 9.9596 13.1193 13.1193 k = 0.3333 0.5000 0.3333 ( 2364 PWs) bands (ev): -7.4099 -7.4099 -2.0019 -2.0019 -1.3603 -1.3603 -0.9844 -0.9844 -0.0668 -0.0668 2.0116 2.0116 2.7867 2.7867 3.4976 3.4976 4.8122 4.8122 5.3564 5.3564 5.9116 5.9116 8.9513 8.9513 9.5628 9.5628 9.9397 9.9397 13.1348 13.1348 k = 0.3241 0.5000 0.3241 ( 2360 PWs) bands (ev): -7.4212 -7.4212 -2.0698 -2.0698 -1.3541 -1.3541 -0.9494 -0.9494 -0.0377 -0.0377 2.0544 2.0544 2.9006 2.9006 3.6405 3.6405 4.7007 4.7007 5.2851 5.2851 5.9008 5.9008 8.8409 8.8409 9.5115 9.5115 9.9190 9.9190 12.9559 12.9559 k = 0.3148 0.5000 0.3148 ( 2352 PWs) bands (ev): -7.4328 -7.4328 -2.1379 -2.1379 -1.3456 -1.3456 -0.9127 -0.9127 -0.0047 -0.0047 2.0993 2.0993 3.0171 3.0171 3.7826 3.7826 4.5882 4.5882 5.2111 5.2111 5.8903 5.8903 8.7299 8.7299 9.4600 9.4600 9.8975 9.8975 12.7766 12.7766 k = 0.3056 0.5000 0.3056 ( 2348 PWs) bands (ev): -7.4448 -7.4448 -2.2058 -2.2058 -1.3347 -1.3347 -0.8743 -0.8743 0.0319 0.0319 2.1463 2.1463 3.1352 3.1352 3.9232 3.9232 4.4756 4.4756 5.1346 5.1346 5.8802 5.8802 8.6192 8.6192 9.4085 9.4085 9.8753 9.8753 12.5973 12.5973 k = 0.2963 0.5000 0.2963 ( 2348 PWs) bands (ev): -7.4571 -7.4571 -2.2732 -2.2732 -1.3214 -1.3214 -0.8341 -0.8341 0.0720 0.0720 2.1952 2.1952 3.2535 3.2535 4.0612 4.0612 4.3643 4.3643 5.0559 5.0559 5.8706 5.8706 8.5097 8.5097 9.3573 9.3573 9.8524 9.8524 12.4182 12.4182 k = 0.2870 0.5000 0.2870 ( 2352 PWs) bands (ev): -7.4696 -7.4696 -2.3398 -2.3398 -1.3054 -1.3054 -0.7924 -0.7924 0.1153 0.1153 2.2461 2.2461 3.3693 3.3693 4.1957 4.1957 4.2572 4.2572 4.9749 4.9749 5.8618 5.8618 8.4026 8.4026 9.3065 9.3065 9.8288 9.8288 12.2398 12.2398 k = 0.2778 0.5000 0.2778 ( 2352 PWs) bands (ev): -7.4823 -7.4823 -2.4054 -2.4054 -1.2869 -1.2869 -0.7489 -0.7489 0.1618 0.1618 2.2988 2.2988 3.4768 3.4768 4.1599 4.1599 4.3253 4.3253 4.8921 4.8921 5.8541 5.8541 8.2990 8.2990 9.2565 9.2565 9.8045 9.8045 12.0624 12.0624 k = 0.2685 0.5000 0.2685 ( 2348 PWs) bands (ev): -7.4952 -7.4952 -2.4698 -2.4698 -1.2656 -1.2656 -0.7039 -0.7039 0.2111 0.2111 2.3533 2.3533 3.5619 3.5619 4.0867 4.0867 4.4485 4.4485 4.8074 4.8074 5.8476 5.8476 8.2004 8.2004 9.2074 9.2074 9.7795 9.7795 11.8864 11.8864 k = 0.2593 0.5000 0.2593 ( 2348 PWs) bands (ev): -7.5081 -7.5081 -2.5329 -2.5329 -1.2416 -1.2416 -0.6574 -0.6574 0.2632 0.2632 2.4095 2.4095 3.5966 3.5966 4.0654 4.0654 4.5637 4.5637 4.7212 4.7212 5.8427 5.8427 8.1086 8.1086 9.1595 9.1595 9.7537 9.7537 11.7121 11.7121 k = 0.2500 0.5000 0.2500 ( 2360 PWs) bands (ev): -7.5212 -7.5212 -2.5944 -2.5944 -1.2149 -1.2149 -0.6094 -0.6094 0.3180 0.3180 2.4673 2.4673 3.5625 3.5625 4.1143 4.1143 4.6335 4.6335 4.6689 4.6689 5.8394 5.8394 8.0254 8.0254 9.1130 9.1130 9.7271 9.7271 11.5401 11.5401 k = 0.2407 0.5000 0.2407 ( 2344 PWs) bands (ev): -7.5342 -7.5342 -2.6544 -2.6544 -1.1854 -1.1854 -0.5599 -0.5599 0.3753 0.3753 2.5267 2.5267 3.4816 3.4816 4.2116 4.2116 4.5446 4.5446 4.7622 4.7622 5.8377 5.8377 7.9530 7.9530 9.0680 9.0680 9.6996 9.6996 11.3707 11.3707 k = 0.2315 0.5000 0.2315 ( 2344 PWs) bands (ev): -7.5472 -7.5472 -2.7127 -2.7127 -1.1530 -1.1530 -0.5091 -0.5091 0.4351 0.4351 2.5875 2.5875 3.3789 3.3789 4.3318 4.3318 4.4547 4.4547 4.8416 4.8416 5.8371 5.8371 7.8938 7.8938 9.0249 9.0249 9.6710 9.6710 11.2045 11.2045 k = 0.2222 0.5000 0.2222 ( 2340 PWs) bands (ev): -7.5602 -7.5602 -2.7691 -2.7691 -1.1179 -1.1179 -0.4569 -0.4569 0.4971 0.4971 2.6497 2.6497 3.2665 3.2665 4.3639 4.3639 4.4629 4.4629 4.9056 4.9056 5.8369 5.8369 7.8504 7.8504 8.9838 8.9838 9.6410 9.6410 11.0420 11.0420 k = 0.2130 0.5000 0.2130 ( 2348 PWs) bands (ev): -7.5730 -7.5730 -2.8236 -2.8236 -1.0800 -1.0800 -0.4035 -0.4035 0.5613 0.5613 2.7130 2.7130 3.1494 3.1494 4.2725 4.2725 4.5997 4.5997 4.9532 4.9532 5.8357 5.8357 7.8250 7.8250 8.9449 8.9449 9.6093 9.6093 10.8840 10.8840 k = 0.2037 0.5000 0.2037 ( 2344 PWs) bands (ev): -7.5856 -7.5856 -2.8762 -2.8762 -1.0392 -1.0392 -0.3489 -0.3489 0.6275 0.6275 2.7773 2.7773 3.0297 3.0297 4.1806 4.1806 4.7398 4.7398 4.9841 4.9841 5.8321 5.8321 7.8193 7.8193 8.9085 8.9085 9.5754 9.5754 10.7312 10.7312 k = 0.1944 0.5000 0.1944 ( 2348 PWs) bands (ev): -7.5981 -7.5981 -2.9267 -2.9267 -0.9957 -0.9957 -0.2933 -0.2933 0.6958 0.6958 2.8426 2.8426 2.9088 2.9088 4.0886 4.0886 4.8817 4.8817 4.9988 4.9988 5.8247 5.8247 7.8344 7.8344 8.8748 8.8748 9.5387 9.5387 10.5848 10.5848 k = 0.1852 0.5000 0.1852 ( 2340 PWs) bands (ev): -7.6103 -7.6103 -2.9752 -2.9752 -0.9494 -0.9494 -0.2367 -0.2367 0.7658 0.7658 2.7872 2.7872 2.9085 2.9085 3.9965 3.9965 4.9981 4.9981 5.0245 5.0245 5.8128 5.8128 7.8701 7.8702 8.8440 8.8440 9.4981 9.4981 10.4459 10.4459 k = 0.1759 0.5000 0.1759 ( 2350 PWs) bands (ev): -7.6222 -7.6222 -3.0215 -3.0215 -0.9003 -0.9003 -0.1794 -0.1794 0.8375 0.8375 2.6655 2.6655 2.9750 2.9750 3.9046 3.9046 4.9831 4.9831 5.1671 5.1671 5.7965 5.7965 7.9252 7.9252 8.8164 8.8164 9.4526 9.4526 10.3161 10.3161 k = 0.1667 0.5000 0.1667 ( 2350 PWs) bands (ev): -7.6337 -7.6337 -3.0657 -3.0657 -0.8485 -0.8485 -0.1213 -0.1213 0.9108 0.9108 2.5440 2.5440 3.0417 3.0417 3.8132 3.8132 4.9549 4.9549 5.3090 5.3090 5.7765 5.7765 7.9975 7.9975 8.7924 8.7924 9.4010 9.4010 10.1969 10.1969 k = 0.1574 0.5000 0.1574 ( 2350 PWs) bands (ev): -7.6449 -7.6449 -3.1076 -3.1076 -0.7940 -0.7940 -0.0626 -0.0626 0.9853 0.9853 2.4229 2.4229 3.1084 3.1084 3.7224 3.7224 4.9147 4.9147 5.4494 5.4494 5.7543 5.7543 8.0843 8.0843 8.7721 8.7721 9.3419 9.3419 10.0901 10.0901 k = 0.1481 0.5000 0.1481 ( 2334 PWs) bands (ev): -7.6556 -7.6556 -3.1473 -3.1473 -0.7368 -0.7368 -0.0036 -0.0036 1.0611 1.0611 2.3024 2.3024 3.1749 3.1749 3.6327 3.6327 4.8640 4.8640 5.5876 5.5876 5.7310 5.7310 8.1829 8.1829 8.7559 8.7559 9.2746 9.2746 9.9967 9.9967 k = 0.1389 0.5000 0.1389 ( 2342 PWs) bands (ev): -7.6659 -7.6659 -3.1847 -3.1847 -0.6770 -0.6770 0.0555 0.0555 1.1378 1.1378 2.1827 2.1827 3.2409 3.2409 3.5443 3.5443 4.8040 4.8040 5.7078 5.7078 5.7227 5.7227 8.2904 8.2904 8.7441 8.7441 9.1991 9.1991 9.9172 9.9172 k = 0.1296 0.5000 0.1296 ( 2346 PWs) bands (ev): -7.6757 -7.6757 -3.2198 -3.2198 -0.6146 -0.6146 0.1145 0.1145 1.2152 1.2152 2.0640 2.0640 3.3060 3.3060 3.4575 3.4575 4.7362 4.7362 5.6857 5.6857 5.8540 5.8540 8.4043 8.4043 8.7370 8.7370 9.1166 9.1166 9.8509 9.8509 k = 0.1204 0.5000 0.1204 ( 2346 PWs) bands (ev): -7.6849 -7.6849 -3.2525 -3.2525 -0.5496 -0.5496 0.1732 0.1732 1.2929 1.2929 1.9463 1.9463 3.3698 3.3698 3.3726 3.3726 4.6624 4.6624 5.6650 5.6650 5.9806 5.9806 8.5219 8.5219 8.7351 8.7351 9.0291 9.0291 9.7962 9.7962 k = 0.1111 0.5000 0.1111 ( 2340 PWs) bands (ev): -7.6936 -7.6936 -3.2829 -3.2829 -0.4821 -0.4821 0.2311 0.2311 1.3706 1.3706 1.8298 1.8298 3.2901 3.2901 3.4320 3.4320 4.5840 4.5840 5.6462 5.6462 6.1014 6.1014 8.6407 8.6407 8.7389 8.7389 8.9390 8.9390 9.7513 9.7513 k = 0.1019 0.5000 0.1019 ( 2344 PWs) bands (ev): -7.7017 -7.7017 -3.3110 -3.3110 -0.4123 -0.4123 0.2879 0.2879 1.4478 1.4478 1.7146 1.7146 3.2105 3.2105 3.4921 3.4921 4.5026 4.5026 5.6291 5.6291 6.2157 6.2157 8.7390 8.7390 8.7682 8.7682 8.8487 8.8487 9.7142 9.7142 k = 0.0926 0.5000 0.0926 ( 2344 PWs) bands (ev): -7.7092 -7.7092 -3.3366 -3.3366 -0.3400 -0.3400 0.3433 0.3433 1.5241 1.5241 1.6009 1.6009 3.1341 3.1341 3.5496 3.5496 4.4198 4.4198 5.6139 5.6139 6.3225 6.3225 8.7568 8.7568 8.7613 8.7613 8.8801 8.8801 9.6835 9.6835 k = 0.0833 0.5000 0.0833 ( 2344 PWs) bands (ev): -7.7161 -7.7161 -3.3599 -3.3599 -0.2655 -0.2655 0.3965 0.3965 1.4887 1.4887 1.5987 1.5987 3.0616 3.0616 3.6040 3.6040 4.3371 4.3371 5.6005 5.6005 6.4208 6.4208 8.6752 8.6752 8.7773 8.7773 8.9927 8.9927 9.6579 9.6579 k = 0.0741 0.5000 0.0741 ( 2344 PWs) bands (ev): -7.7223 -7.7223 -3.3807 -3.3807 -0.1888 -0.1888 0.4472 0.4472 1.3783 1.3783 1.6709 1.6709 2.9936 2.9936 3.6547 3.6547 4.2560 4.2560 5.5887 5.5887 6.5098 6.5098 8.5955 8.5955 8.8006 8.8006 9.0999 9.0999 9.6366 9.6366 k = 0.0648 0.5000 0.0648 ( 2344 PWs) bands (ev): -7.7279 -7.7279 -3.3991 -3.3991 -0.1102 -0.1102 0.4946 0.4946 1.2697 1.2697 1.7398 1.7398 2.9308 2.9308 3.7013 3.7013 4.1780 4.1780 5.5786 5.5786 6.5891 6.5891 8.5223 8.5223 8.8276 8.8276 9.1997 9.1997 9.6189 9.6189 k = 0.0556 0.5000 0.0556 ( 2352 PWs) bands (ev): -7.7327 -7.7327 -3.4151 -3.4151 -0.0297 -0.0297 0.5381 0.5381 1.1634 1.1634 1.8041 1.8041 2.8739 2.8739 3.7431 3.7431 4.1050 4.1050 5.5699 5.5699 6.6580 6.6580 8.4565 8.4565 8.8569 8.8569 9.2904 9.2904 9.6043 9.6043 k = 0.0463 0.5000 0.0463 ( 2352 PWs) bands (ev): -7.7368 -7.7368 -3.4286 -3.4286 0.0521 0.0521 0.5767 0.5767 1.0596 1.0596 1.8626 1.8626 2.8238 2.8238 3.7797 3.7797 4.0385 4.0385 5.5627 5.5627 6.7163 6.7163 8.3992 8.3992 8.8870 8.8870 9.3703 9.3703 9.5925 9.5925 k = 0.0370 0.5000 0.0370 ( 2360 PWs) bands (ev): -7.7402 -7.7402 -3.4397 -3.4397 0.1346 0.1346 0.6099 0.6099 0.9590 0.9590 1.9137 1.9137 2.7813 2.7813 3.8104 3.8104 3.9804 3.9804 5.5569 5.5569 6.7638 6.7638 8.3512 8.3512 8.9159 8.9159 9.4378 9.4378 9.5834 9.5834 k = 0.0278 0.5000 0.0278 ( 2364 PWs) bands (ev): -7.7429 -7.7429 -3.4483 -3.4483 0.2166 0.2166 0.6366 0.6366 0.8630 0.8630 1.9559 1.9559 2.7472 2.7472 3.8348 3.8348 3.9326 3.9326 5.5524 5.5524 6.8006 6.8006 8.3131 8.3131 8.9414 8.9414 9.4913 9.4913 9.5770 9.5771 k = 0.0185 0.5000 0.0185 ( 2364 PWs) bands (ev): -7.7448 -7.7448 -3.4545 -3.4545 0.2947 0.2947 0.6564 0.6564 0.7748 0.7748 1.9875 1.9875 2.7223 2.7223 3.8524 3.8524 3.8969 3.8969 5.5492 5.5492 6.8268 6.8268 8.2855 8.2855 8.9615 8.9615 9.5287 9.5287 9.5743 9.5743 k = 0.0093 0.5000 0.0093 ( 2360 PWs) bands (ev): -7.7459 -7.7459 -3.4582 -3.4582 0.3601 0.3601 0.6685 0.6685 0.7035 0.7035 2.0071 2.0071 2.7070 2.7070 3.8626 3.8626 3.8754 3.8754 5.5473 5.5473 6.8424 6.8424 8.2688 8.2688 8.9744 8.9744 9.5476 9.5476 9.5766 9.5766 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.7463 -7.7463 -3.4594 -3.4594 0.3890 0.3890 0.6723 0.6723 0.6727 0.6727 2.0137 2.0137 2.7019 2.7019 3.8639 3.8639 3.8702 3.8702 5.5467 5.5467 6.8476 6.8476 8.2631 8.2631 8.9788 8.9788 9.5518 9.5518 9.5794 9.5794 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -7.4973 -7.4973 -2.0658 -2.0658 -2.0649 -2.0649 -1.1499 -1.1499 1.3120 1.3120 1.7926 1.7926 4.5938 4.5938 4.5946 4.5946 5.0802 5.0802 5.7653 5.7653 5.7666 5.7666 7.2673 7.2673 7.2867 7.2867 7.5317 7.5317 13.3836 13.3836 k = 0.5000 0.5000 0.0128 ( 2360 PWs) bands (ev): -7.4970 -7.4970 -2.0649 -2.0649 -2.0640 -2.0640 -1.1487 -1.1487 1.2807 1.2807 1.8258 1.8258 4.5846 4.5846 4.5854 4.5854 5.0709 5.0709 5.7661 5.7661 5.7674 5.7674 7.2769 7.2769 7.2963 7.2963 7.5407 7.5407 13.3842 13.3842 k = 0.5000 0.5000 0.0256 ( 2360 PWs) bands (ev): -7.4961 -7.4961 -2.0622 -2.0622 -2.0614 -2.0614 -1.1451 -1.1451 1.2040 1.2040 1.9080 1.9080 4.5574 4.5574 4.5581 4.5581 5.0432 5.0432 5.7685 5.7685 5.7698 5.7698 7.3054 7.3054 7.3246 7.3246 7.5672 7.5672 13.3857 13.3857 k = 0.5000 0.5000 0.0385 ( 2356 PWs) bands (ev): -7.4947 -7.4947 -2.0577 -2.0577 -2.0569 -2.0569 -1.1392 -1.1392 1.1063 1.1063 2.0150 2.0150 4.5136 4.5136 4.5141 4.5141 4.9985 4.9985 5.7722 5.7722 5.7735 5.7735 7.3516 7.3516 7.3706 7.3706 7.6101 7.6101 13.3883 13.3884 k = 0.5000 0.5000 0.0513 ( 2356 PWs) bands (ev): -7.4927 -7.4927 -2.0514 -2.0514 -2.0506 -2.0506 -1.1310 -1.1310 1.0000 1.0000 2.1343 2.1343 4.4549 4.4549 4.4551 4.4551 4.9386 4.9386 5.7769 5.7769 5.7783 5.7783 7.4137 7.4137 7.4326 7.4326 7.6674 7.6674 13.3739 13.3739 k = 0.5000 0.5000 0.0641 ( 2348 PWs) bands (ev): -7.4901 -7.4901 -2.0434 -2.0434 -2.0426 -2.0426 -1.1203 -1.1203 0.8905 0.8905 2.2606 2.2606 4.3835 4.3835 4.3836 4.3836 4.8655 4.8655 5.7825 5.7825 5.7840 5.7840 7.4899 7.4899 7.5086 7.5086 7.7371 7.7371 13.3667 13.3667 k = 0.5000 0.5000 0.0769 ( 2348 PWs) bands (ev): -7.4869 -7.4869 -2.0336 -2.0336 -2.0328 -2.0328 -1.1074 -1.1074 0.7803 0.7803 2.3912 2.3912 4.3014 4.3014 4.3017 4.3017 4.7812 4.7812 5.7888 5.7888 5.7903 5.7903 7.5780 7.5780 7.5966 7.5966 7.8170 7.8170 13.3577 13.3577 k = 0.5000 0.5000 0.0897 ( 2340 PWs) bands (ev): -7.4832 -7.4832 -2.0221 -2.0221 -2.0213 -2.0213 -1.0921 -1.0921 0.6705 0.6705 2.5249 2.5249 4.2107 4.2107 4.2113 4.2113 4.6878 4.6878 5.7955 5.7955 5.7971 5.7971 7.6760 7.6760 7.6944 7.6944 7.9051 7.9051 13.3469 13.3469 k = 0.5000 0.5000 0.1026 ( 2340 PWs) bands (ev): -7.4790 -7.4790 -2.0088 -2.0088 -2.0081 -2.0081 -1.0744 -1.0744 0.5620 0.5620 2.6610 2.6610 4.1133 4.1133 4.1142 4.1142 4.5870 4.5870 5.8027 5.8027 5.8043 5.8043 7.7819 7.7819 7.8002 7.8002 7.9995 7.9995 13.3340 13.3340 k = 0.5000 0.5000 0.1154 ( 2332 PWs) bands (ev): -7.4744 -7.4744 -1.9939 -1.9939 -1.9932 -1.9932 -1.0545 -1.0545 0.4552 0.4552 2.7989 2.7989 4.0107 4.0107 4.0119 4.0119 4.4803 4.4803 5.8102 5.8102 5.8118 5.8118 7.8940 7.8940 7.9124 7.9124 8.0988 8.0988 13.3191 13.3191 k = 0.5000 0.5000 0.1282 ( 2340 PWs) bands (ev): -7.4692 -7.4692 -1.9774 -1.9774 -1.9767 -1.9767 -1.0323 -1.0323 0.3504 0.3504 2.9382 2.9382 3.9042 3.9042 3.9056 3.9056 4.3690 4.3690 5.8180 5.8180 5.8197 5.8197 8.0109 8.0109 8.0293 8.0293 8.2014 8.2014 13.3019 13.3019 k = 0.5000 0.5000 0.1410 ( 2340 PWs) bands (ev): -7.4636 -7.4636 -1.9593 -1.9593 -1.9586 -1.9586 -1.0078 -1.0078 0.2478 0.2478 3.0787 3.0787 3.7950 3.7950 3.7966 3.7966 4.2541 4.2541 5.8262 5.8262 5.8279 5.8279 8.1310 8.1310 8.1496 8.1496 8.3063 8.3063 13.2823 13.2823 k = 0.5000 0.5000 0.1538 ( 2340 PWs) bands (ev): -7.4576 -7.4576 -1.9396 -1.9396 -1.9389 -1.9389 -0.9810 -0.9810 0.1476 0.1476 3.2201 3.2201 3.6839 3.6839 3.6857 3.6857 4.1365 4.1365 5.8347 5.8347 5.8364 5.8364 8.2533 8.2533 8.2721 8.2721 8.4124 8.4124 13.2602 13.2602 k = 0.5000 0.5000 0.1667 ( 2356 PWs) bands (ev): -7.4512 -7.4512 -1.9184 -1.9184 -1.9178 -1.9178 -0.9521 -0.9521 0.0500 0.0500 3.3620 3.3620 3.5717 3.5717 3.5737 3.5737 4.0170 4.0170 5.8434 5.8434 5.8452 5.8452 8.3766 8.3766 8.3957 8.3957 8.5190 8.5190 13.2353 13.2353 k = 0.5000 0.5000 0.1795 ( 2348 PWs) bands (ev): -7.4445 -7.4445 -1.8958 -1.8958 -1.8952 -1.8952 -0.9210 -0.9210 -0.0450 -0.0450 3.4590 3.4590 3.4612 3.4612 3.5044 3.5044 3.8962 3.8962 5.8525 5.8525 5.8542 5.8542 8.4999 8.4999 8.5195 8.5195 8.6252 8.6252 13.2077 13.2077 k = 0.5000 0.5000 0.1923 ( 2348 PWs) bands (ev): -7.4375 -7.4375 -1.8718 -1.8718 -1.8712 -1.8712 -0.8877 -0.8877 -0.1371 -0.1371 3.3465 3.3465 3.3489 3.3489 3.6468 3.6468 3.7746 3.7746 5.8617 5.8617 5.8635 5.8635 8.6223 8.6223 8.6424 8.6424 8.7305 8.7305 13.1770 13.1770 k = 0.5000 0.5000 0.2051 ( 2348 PWs) bands (ev): -7.4302 -7.4302 -1.8466 -1.8466 -1.8460 -1.8460 -0.8523 -0.8523 -0.2264 -0.2264 3.2346 3.2346 3.2371 3.2371 3.6527 3.6527 3.7892 3.7892 5.8712 5.8712 5.8730 5.8730 8.7429 8.7429 8.7637 8.7637 8.8344 8.8344 13.1432 13.1432 k = 0.5000 0.5000 0.2179 ( 2344 PWs) bands (ev): -7.4227 -7.4227 -1.8201 -1.8201 -1.8195 -1.8195 -0.8149 -0.8149 -0.3126 -0.3126 3.1238 3.1238 3.1264 3.1264 3.5309 3.5309 3.9311 3.9311 5.8809 5.8809 5.8827 5.8827 8.8608 8.8608 8.8826 8.8826 8.9364 8.9364 13.1061 13.1061 k = 0.5000 0.5000 0.2308 ( 2344 PWs) bands (ev): -7.4150 -7.4150 -1.7925 -1.7925 -1.7920 -1.7920 -0.7754 -0.7754 -0.3958 -0.3958 3.0143 3.0143 3.0171 3.0171 3.4096 3.4096 4.0724 4.0724 5.8907 5.8907 5.8925 5.8925 8.9752 8.9752 8.9982 8.9982 9.0363 9.0363 13.0657 13.0657 k = 0.5000 0.5000 0.2436 ( 2340 PWs) bands (ev): -7.4072 -7.4072 -1.7640 -1.7640 -1.7635 -1.7635 -0.7341 -0.7341 -0.4758 -0.4758 2.9067 2.9067 2.9096 2.9096 3.2891 3.2891 4.2127 4.2127 5.9005 5.9005 5.9023 5.9023 9.0852 9.0852 9.1100 9.1100 9.1337 9.1337 13.0221 13.0221 k = 0.5000 0.5000 0.2564 ( 2340 PWs) bands (ev): -7.3994 -7.3994 -1.7345 -1.7345 -1.7341 -1.7341 -0.6909 -0.6909 -0.5525 -0.5525 2.8012 2.8012 2.8042 2.8042 3.1696 3.1696 4.3516 4.3516 5.9104 5.9104 5.9122 5.9122 9.1899 9.1899 9.2173 9.2173 9.2288 9.2288 12.9751 12.9751 k = 0.5000 0.5000 0.2692 ( 2348 PWs) bands (ev): -7.3915 -7.3915 -1.7044 -1.7044 -1.7040 -1.7040 -0.6459 -0.6459 -0.6259 -0.6259 2.6981 2.6981 2.7012 2.7012 3.0515 3.0515 4.4888 4.4888 5.9203 5.9203 5.9221 5.9221 9.2884 9.2884 9.3196 9.3196 9.3215 9.3215 12.9249 12.9249 k = 0.5000 0.5000 0.2821 ( 2352 PWs) bands (ev): -7.3836 -7.3836 -1.6736 -1.6736 -1.6733 -1.6733 -0.6959 -0.6959 -0.5993 -0.5993 2.5977 2.5977 2.6010 2.6010 2.9350 2.9350 4.6239 4.6239 5.9301 5.9301 5.9319 5.9319 9.3802 9.3802 9.4117 9.4117 9.4164 9.4164 12.8717 12.8717 k = 0.5000 0.5000 0.2949 ( 2360 PWs) bands (ev): -7.3758 -7.3758 -1.6425 -1.6425 -1.6422 -1.6422 -0.7623 -0.7623 -0.5512 -0.5512 2.5005 2.5005 2.5038 2.5038 2.8204 2.8204 4.7565 4.7565 5.9398 5.9398 5.9416 5.9416 9.4656 9.4656 9.4984 9.4984 9.5072 9.5072 12.8158 12.8158 k = 0.5000 0.5000 0.3077 ( 2352 PWs) bands (ev): -7.3681 -7.3681 -1.6111 -1.6111 -1.6109 -1.6109 -0.8252 -0.8252 -0.5017 -0.5017 2.4065 2.4065 2.4099 2.4099 2.7079 2.7079 4.8860 4.8860 5.9493 5.9493 5.9511 5.9511 9.5451 9.5451 9.5806 9.5806 9.5919 9.5919 12.7575 12.7575 k = 0.5000 0.5000 0.3205 ( 2352 PWs) bands (ev): -7.3606 -7.3606 -1.5797 -1.5797 -1.5795 -1.5795 -0.8844 -0.8844 -0.4510 -0.4510 2.3162 2.3162 2.3197 2.3197 2.5980 2.5980 5.0121 5.0121 5.9585 5.9585 5.9603 5.9603 9.6193 9.6193 9.6573 9.6573 9.6702 9.6702 12.6973 12.6973 k = 0.5000 0.5000 0.3333 ( 2336 PWs) bands (ev): -7.3534 -7.3534 -1.5486 -1.5486 -1.5484 -1.5484 -0.9399 -0.9399 -0.3994 -0.3994 2.2299 2.2299 2.2335 2.2335 2.4908 2.4908 5.1340 5.1340 5.9675 5.9675 5.9692 5.9692 9.6884 9.6884 9.7282 9.7282 9.7419 9.7419 12.6357 12.6357 k = 0.5000 0.5000 0.3462 ( 2344 PWs) bands (ev): -7.3465 -7.3465 -1.5179 -1.5179 -1.5178 -1.5178 -0.9916 -0.9916 -0.3471 -0.3471 2.1479 2.1479 2.1516 2.1516 2.3868 2.3868 5.2512 5.2512 5.9760 5.9760 5.9778 5.9778 9.7524 9.7524 9.7930 9.7930 9.8071 9.8071 12.5734 12.5734 k = 0.5000 0.5000 0.3590 ( 2344 PWs) bands (ev): -7.3399 -7.3399 -1.4879 -1.4879 -1.4879 -1.4879 -1.0394 -1.0394 -0.2945 -0.2945 2.0706 2.0706 2.0743 2.0743 2.2864 2.2864 5.3630 5.3630 5.9842 5.9842 5.9859 5.9859 9.8113 9.8113 9.8517 9.8517 9.8659 9.8659 12.5111 12.5111 k = 0.5000 0.5000 0.3718 ( 2344 PWs) bands (ev): -7.3336 -7.3336 -1.4590 -1.4590 -1.4590 -1.4590 -1.0833 -1.0833 -0.2419 -0.2419 1.9982 1.9982 2.0020 2.0020 2.1900 2.1900 5.4688 5.4688 5.9918 5.9918 5.9935 5.9935 9.8650 9.8650 9.9045 9.9045 9.9184 9.9184 12.4497 12.4497 k = 0.5000 0.5000 0.3846 ( 2336 PWs) bands (ev): -7.3278 -7.3278 -1.4315 -1.4315 -1.4314 -1.4314 -1.1233 -1.1233 -0.1899 -0.1899 1.9311 1.9311 1.9351 1.9351 2.0981 2.0981 5.5678 5.5678 5.9989 5.9989 6.0006 6.0006 9.9134 9.9134 9.9515 9.9515 9.9648 9.9648 12.3900 12.3900 k = 0.5000 0.5000 0.3974 ( 2336 PWs) bands (ev): -7.3225 -7.3225 -1.4056 -1.4056 -1.4055 -1.4055 -1.1591 -1.1591 -0.1390 -0.1390 1.8698 1.8698 1.8738 1.8738 2.0115 2.0115 5.6593 5.6593 6.0054 6.0054 6.0071 6.0071 9.9564 9.9564 9.9930 9.9930 10.0053 10.0053 12.3331 12.3331 k = 0.5000 0.5000 0.4103 ( 2336 PWs) bands (ev): -7.3177 -7.3177 -1.3817 -1.3817 -1.3815 -1.3815 -1.1909 -1.1909 -0.0901 -0.0901 1.8145 1.8145 1.8187 1.8187 1.9310 1.9310 5.7424 5.7424 6.0113 6.0113 6.0130 6.0130 9.9940 9.9940 10.0293 10.0293 10.0402 10.0402 12.2798 12.2798 k = 0.5000 0.5000 0.4231 ( 2340 PWs) bands (ev): -7.3135 -7.3135 -1.3602 -1.3602 -1.3599 -1.3599 -1.2186 -1.2186 -0.0440 -0.0440 1.7657 1.7657 1.7699 1.7699 1.8574 1.8574 5.8164 5.8164 6.0165 6.0165 6.0182 6.0182 10.0261 10.0261 10.0607 10.0607 10.0697 10.0697 12.2311 12.2311 k = 0.5000 0.5000 0.4359 ( 2332 PWs) bands (ev): -7.3098 -7.3098 -1.3413 -1.3413 -1.3410 -1.3410 -1.2420 -1.2420 -0.0017 -0.0017 1.7237 1.7237 1.7280 1.7280 1.7918 1.7918 5.8806 5.8806 6.0209 6.0209 6.0226 6.0226 10.0529 10.0529 10.0872 10.0872 10.0942 10.0942 12.1881 12.1881 k = 0.5000 0.5000 0.4487 ( 2320 PWs) bands (ev): -7.3068 -7.3068 -1.3253 -1.3253 -1.3250 -1.3250 -1.2613 -1.2613 0.0355 0.0355 1.6887 1.6887 1.6932 1.6932 1.7356 1.7356 5.9342 5.9342 6.0246 6.0246 6.0263 6.0263 10.0743 10.0743 10.1090 10.1090 10.1139 10.1139 12.1515 12.1515 k = 0.5000 0.5000 0.4615 ( 2320 PWs) bands (ev): -7.3044 -7.3044 -1.3126 -1.3126 -1.3122 -1.3122 -1.2763 -1.2763 0.0664 0.0664 1.6611 1.6611 1.6657 1.6657 1.6899 1.6899 5.9766 5.9766 6.0275 6.0275 6.0292 6.0292 10.0907 10.0907 10.1260 10.1260 10.1290 10.1290 12.1221 12.1221 k = 0.5000 0.5000 0.4744 ( 2320 PWs) bands (ev): -7.3027 -7.3027 -1.3033 -1.3033 -1.3029 -1.3029 -1.2870 -1.2870 0.0896 0.0896 1.6410 1.6410 1.6460 1.6460 1.6564 1.6564 6.0073 6.0073 6.0296 6.0296 6.0313 6.0313 10.1022 10.1022 10.1382 10.1382 10.1396 10.1396 12.1007 12.1007 k = 0.5000 0.5000 0.4872 ( 2320 PWs) bands (ev): -7.3016 -7.3016 -1.2977 -1.2977 -1.2973 -1.2973 -1.2934 -1.2934 0.1041 0.1041 1.6283 1.6283 1.6340 1.6340 1.6363 1.6363 6.0257 6.0257 6.0309 6.0309 6.0328 6.0328 10.1091 10.1091 10.1456 10.1456 10.1459 10.1459 12.0876 12.0876 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -7.3013 -7.3013 -1.2960 -1.2960 -1.2954 -1.2954 -1.2954 -1.2954 0.1090 0.1090 1.6235 1.6235 1.6300 1.6300 1.6300 1.6300 6.0313 6.0313 6.0313 6.0313 6.0338 6.0338 10.1114 10.1114 10.1480 10.1480 10.1480 10.1480 12.0832 12.0832 Writing output data file SiB6.save init_run : 0.15s CPU 0.25s WALL ( 1 calls) electrons : 44.48s CPU 45.69s 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 : 44.48s CPU 45.68s 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 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 297 calls) cegterg : 39.10s CPU 39.93s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 20.98s CPU 21.58s WALL ( 6283 calls) s_psi : 1.17s CPU 1.22s WALL ( 6283 calls) g_psi : 0.06s CPU 0.06s WALL ( 5570 calls) cdiaghg : 17.52s CPU 17.75s WALL ( 5867 calls) cegterg:over : 1.26s CPU 1.32s WALL ( 5570 calls) cegterg:upda : 0.96s CPU 0.96s WALL ( 5570 calls) cegterg:last : 0.52s CPU 0.57s WALL ( 1010 calls) cdiaghg:chol : 0.85s CPU 0.94s WALL ( 5867 calls) cdiaghg:inve : 0.33s CPU 0.33s WALL ( 5867 calls) cdiaghg:para : 1.12s CPU 1.13s WALL ( 11734 calls) Called by h_psi: h_psi:vloc : 17.78s CPU 18.25s WALL ( 6283 calls) h_psi:vnl : 3.14s CPU 3.29s WALL ( 6283 calls) add_vuspsi : 1.45s CPU 1.46s WALL ( 6283 calls) General routines calbec : 1.67s CPU 1.81s WALL ( 6283 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.58s CPU 16.96s WALL ( 389088 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.08s WALL ( 594 calls) Parallel routines fft_scatter : 8.53s CPU 8.60s WALL ( 389111 calls) PWSCF : 0m51.62s CPU 1m 0.05s WALL This run was terminated on: 13:49:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=