Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:20 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: ./WO3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 8 1291 588 101 Max 44 27 10 1296 611 104 Sum 1565 941 293 46585 21559 3695 bravais-lattice index = 14 lattice parameter (alat) = 7.2452 a.u. unit-cell volume = 380.3232 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.245209 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 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= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 46585 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21559 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 166, 40) NL pseudopotentials 0.10 Mb ( 83, 76) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1293) G-vector shells 0.00 Mb ( 307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 166, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 76, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./WO3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.0 secs Computing kpt #: 19 total cpu time spent up to now is 6.2 secs Computing kpt #: 20 total cpu time spent up to now is 6.4 secs Computing kpt #: 21 total cpu time spent up to now is 6.6 secs Computing kpt #: 22 total cpu time spent up to now is 6.8 secs Computing kpt #: 23 total cpu time spent up to now is 7.0 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.4 secs Computing kpt #: 26 total cpu time spent up to now is 7.6 secs Computing kpt #: 27 total cpu time spent up to now is 7.8 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.2 secs Computing kpt #: 30 total cpu time spent up to now is 8.4 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 8.7 secs Computing kpt #: 33 total cpu time spent up to now is 8.9 secs Computing kpt #: 34 total cpu time spent up to now is 9.1 secs Computing kpt #: 35 total cpu time spent up to now is 9.3 secs Computing kpt #: 36 total cpu time spent up to now is 9.5 secs Computing kpt #: 37 total cpu time spent up to now is 9.7 secs Computing kpt #: 38 total cpu time spent up to now is 9.9 secs Computing kpt #: 39 total cpu time spent up to now is 10.0 secs Computing kpt #: 40 total cpu time spent up to now is 10.2 secs Computing kpt #: 41 total cpu time spent up to now is 10.4 secs Computing kpt #: 42 total cpu time spent up to now is 10.6 secs Computing kpt #: 43 total cpu time spent up to now is 10.8 secs Computing kpt #: 44 total cpu time spent up to now is 11.0 secs Computing kpt #: 45 total cpu time spent up to now is 11.2 secs Computing kpt #: 46 total cpu time spent up to now is 11.4 secs Computing kpt #: 47 total cpu time spent up to now is 11.5 secs Computing kpt #: 48 total cpu time spent up to now is 11.7 secs Computing kpt #: 49 total cpu time spent up to now is 11.9 secs Computing kpt #: 50 total cpu time spent up to now is 12.1 secs Computing kpt #: 51 total cpu time spent up to now is 12.3 secs Computing kpt #: 52 total cpu time spent up to now is 12.5 secs Computing kpt #: 53 total cpu time spent up to now is 12.7 secs Computing kpt #: 54 total cpu time spent up to now is 12.9 secs Computing kpt #: 55 total cpu time spent up to now is 13.1 secs Computing kpt #: 56 total cpu time spent up to now is 13.3 secs Computing kpt #: 57 total cpu time spent up to now is 13.5 secs Computing kpt #: 58 total cpu time spent up to now is 13.7 secs Computing kpt #: 59 total cpu time spent up to now is 13.9 secs Computing kpt #: 60 total cpu time spent up to now is 14.0 secs Computing kpt #: 61 total cpu time spent up to now is 14.2 secs Computing kpt #: 62 total cpu time spent up to now is 14.4 secs Computing kpt #: 63 total cpu time spent up to now is 14.6 secs Computing kpt #: 64 total cpu time spent up to now is 14.8 secs Computing kpt #: 65 total cpu time spent up to now is 15.0 secs Computing kpt #: 66 total cpu time spent up to now is 15.2 secs Computing kpt #: 67 total cpu time spent up to now is 15.4 secs Computing kpt #: 68 total cpu time spent up to now is 15.6 secs Computing kpt #: 69 total cpu time spent up to now is 15.8 secs Computing kpt #: 70 total cpu time spent up to now is 16.0 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.3 secs Computing kpt #: 73 total cpu time spent up to now is 16.5 secs Computing kpt #: 74 total cpu time spent up to now is 16.7 secs Computing kpt #: 75 total cpu time spent up to now is 16.9 secs Computing kpt #: 76 total cpu time spent up to now is 17.1 secs Computing kpt #: 77 total cpu time spent up to now is 17.3 secs Computing kpt #: 78 total cpu time spent up to now is 17.4 secs Computing kpt #: 79 total cpu time spent up to now is 17.6 secs Computing kpt #: 80 total cpu time spent up to now is 17.8 secs Computing kpt #: 81 total cpu time spent up to now is 18.0 secs Computing kpt #: 82 total cpu time spent up to now is 18.2 secs Computing kpt #: 83 total cpu time spent up to now is 18.3 secs Computing kpt #: 84 total cpu time spent up to now is 18.5 secs Computing kpt #: 85 total cpu time spent up to now is 18.7 secs Computing kpt #: 86 total cpu time spent up to now is 18.9 secs Computing kpt #: 87 total cpu time spent up to now is 19.1 secs Computing kpt #: 88 total cpu time spent up to now is 19.3 secs Computing kpt #: 89 total cpu time spent up to now is 19.4 secs Computing kpt #: 90 total cpu time spent up to now is 19.6 secs Computing kpt #: 91 total cpu time spent up to now is 19.8 secs Computing kpt #: 92 total cpu time spent up to now is 20.0 secs Computing kpt #: 93 total cpu time spent up to now is 20.2 secs Computing kpt #: 94 total cpu time spent up to now is 20.4 secs Computing kpt #: 95 total cpu time spent up to now is 20.6 secs Computing kpt #: 96 total cpu time spent up to now is 20.7 secs Computing kpt #: 97 total cpu time spent up to now is 20.9 secs Computing kpt #: 98 total cpu time spent up to now is 21.1 secs Computing kpt #: 99 total cpu time spent up to now is 21.3 secs Computing kpt #: 100 total cpu time spent up to now is 21.5 secs Computing kpt #: 101 total cpu time spent up to now is 21.7 secs Computing kpt #: 102 total cpu time spent up to now is 21.9 secs Computing kpt #: 103 total cpu time spent up to now is 22.1 secs Computing kpt #: 104 total cpu time spent up to now is 22.3 secs Computing kpt #: 105 total cpu time spent up to now is 22.5 secs Computing kpt #: 106 total cpu time spent up to now is 22.7 secs Computing kpt #: 107 total cpu time spent up to now is 22.9 secs Computing kpt #: 108 total cpu time spent up to now is 23.0 secs Computing kpt #: 109 total cpu time spent up to now is 23.2 secs Computing kpt #: 110 total cpu time spent up to now is 23.4 secs Computing kpt #: 111 total cpu time spent up to now is 23.6 secs Computing kpt #: 112 total cpu time spent up to now is 23.8 secs Computing kpt #: 113 total cpu time spent up to now is 24.0 secs Computing kpt #: 114 total cpu time spent up to now is 24.2 secs Computing kpt #: 115 total cpu time spent up to now is 24.4 secs Computing kpt #: 116 total cpu time spent up to now is 24.6 secs Computing kpt #: 117 total cpu time spent up to now is 24.8 secs Computing kpt #: 118 total cpu time spent up to now is 25.1 secs Computing kpt #: 119 total cpu time spent up to now is 25.3 secs Computing kpt #: 120 total cpu time spent up to now is 25.5 secs Computing kpt #: 121 total cpu time spent up to now is 25.7 secs Computing kpt #: 122 total cpu time spent up to now is 25.9 secs Computing kpt #: 123 total cpu time spent up to now is 26.1 secs Computing kpt #: 124 total cpu time spent up to now is 26.3 secs Computing kpt #: 125 total cpu time spent up to now is 26.5 secs Computing kpt #: 126 total cpu time spent up to now is 26.7 secs Computing kpt #: 127 total cpu time spent up to now is 26.9 secs Computing kpt #: 128 total cpu time spent up to now is 27.1 secs Computing kpt #: 129 total cpu time spent up to now is 27.4 secs Computing kpt #: 130 total cpu time spent up to now is 27.6 secs Computing kpt #: 131 total cpu time spent up to now is 27.8 secs Computing kpt #: 132 total cpu time spent up to now is 28.0 secs Computing kpt #: 133 total cpu time spent up to now is 28.2 secs Computing kpt #: 134 total cpu time spent up to now is 28.5 secs Computing kpt #: 135 total cpu time spent up to now is 28.7 secs Computing kpt #: 136 total cpu time spent up to now is 28.9 secs Computing kpt #: 137 total cpu time spent up to now is 29.1 secs Computing kpt #: 138 total cpu time spent up to now is 29.4 secs Computing kpt #: 139 total cpu time spent up to now is 29.6 secs Computing kpt #: 140 total cpu time spent up to now is 29.8 secs Computing kpt #: 141 total cpu time spent up to now is 30.1 secs Computing kpt #: 142 total cpu time spent up to now is 30.3 secs Computing kpt #: 143 total cpu time spent up to now is 30.5 secs Computing kpt #: 144 total cpu time spent up to now is 30.7 secs Computing kpt #: 145 total cpu time spent up to now is 30.9 secs Computing kpt #: 146 total cpu time spent up to now is 31.1 secs Computing kpt #: 147 total cpu time spent up to now is 31.2 secs Computing kpt #: 148 total cpu time spent up to now is 31.5 secs Computing kpt #: 149 total cpu time spent up to now is 31.8 secs Computing kpt #: 150 total cpu time spent up to now is 32.0 secs Computing kpt #: 151 total cpu time spent up to now is 32.2 secs Computing kpt #: 152 total cpu time spent up to now is 32.5 secs Computing kpt #: 153 total cpu time spent up to now is 32.7 secs Computing kpt #: 154 total cpu time spent up to now is 32.9 secs Computing kpt #: 155 total cpu time spent up to now is 33.2 secs Computing kpt #: 156 total cpu time spent up to now is 33.4 secs Computing kpt #: 157 total cpu time spent up to now is 33.6 secs Computing kpt #: 158 total cpu time spent up to now is 33.9 secs Computing kpt #: 159 total cpu time spent up to now is 34.1 secs Computing kpt #: 160 total cpu time spent up to now is 34.4 secs Computing kpt #: 161 total cpu time spent up to now is 34.6 secs Computing kpt #: 162 total cpu time spent up to now is 34.9 secs Computing kpt #: 163 total cpu time spent up to now is 35.1 secs Computing kpt #: 164 total cpu time spent up to now is 35.3 secs Computing kpt #: 165 total cpu time spent up to now is 35.6 secs Computing kpt #: 166 total cpu time spent up to now is 35.8 secs Computing kpt #: 167 total cpu time spent up to now is 36.0 secs Computing kpt #: 168 total cpu time spent up to now is 36.3 secs Computing kpt #: 169 total cpu time spent up to now is 36.5 secs Computing kpt #: 170 total cpu time spent up to now is 36.8 secs Computing kpt #: 171 total cpu time spent up to now is 37.1 secs Computing kpt #: 172 total cpu time spent up to now is 37.4 secs Computing kpt #: 173 total cpu time spent up to now is 37.6 secs Computing kpt #: 174 total cpu time spent up to now is 37.9 secs Computing kpt #: 175 total cpu time spent up to now is 38.1 secs Computing kpt #: 176 total cpu time spent up to now is 38.4 secs Computing kpt #: 177 total cpu time spent up to now is 38.6 secs Computing kpt #: 178 total cpu time spent up to now is 38.9 secs Computing kpt #: 179 total cpu time spent up to now is 39.2 secs Computing kpt #: 180 total cpu time spent up to now is 39.4 secs Computing kpt #: 181 total cpu time spent up to now is 39.7 secs Computing kpt #: 182 total cpu time spent up to now is 40.0 secs Computing kpt #: 183 total cpu time spent up to now is 40.3 secs Computing kpt #: 184 total cpu time spent up to now is 40.5 secs Computing kpt #: 185 total cpu time spent up to now is 40.8 secs Computing kpt #: 186 total cpu time spent up to now is 41.1 secs Computing kpt #: 187 total cpu time spent up to now is 41.4 secs Computing kpt #: 188 total cpu time spent up to now is 41.6 secs Computing kpt #: 189 total cpu time spent up to now is 41.9 secs Computing kpt #: 190 total cpu time spent up to now is 42.2 secs Computing kpt #: 191 total cpu time spent up to now is 42.5 secs Computing kpt #: 192 total cpu time spent up to now is 42.7 secs Computing kpt #: 193 total cpu time spent up to now is 43.0 secs Computing kpt #: 194 total cpu time spent up to now is 43.3 secs Computing kpt #: 195 total cpu time spent up to now is 43.5 secs Computing kpt #: 196 total cpu time spent up to now is 43.8 secs Computing kpt #: 197 total cpu time spent up to now is 44.1 secs Computing kpt #: 198 total cpu time spent up to now is 44.4 secs Computing kpt #: 199 total cpu time spent up to now is 44.6 secs Computing kpt #: 200 total cpu time spent up to now is 44.9 secs Computing kpt #: 201 total cpu time spent up to now is 45.2 secs Computing kpt #: 202 total cpu time spent up to now is 45.4 secs Computing kpt #: 203 total cpu time spent up to now is 45.7 secs Computing kpt #: 204 total cpu time spent up to now is 45.9 secs Computing kpt #: 205 total cpu time spent up to now is 46.2 secs Computing kpt #: 206 total cpu time spent up to now is 46.4 secs Computing kpt #: 207 total cpu time spent up to now is 46.7 secs Computing kpt #: 208 total cpu time spent up to now is 46.9 secs Computing kpt #: 209 total cpu time spent up to now is 47.2 secs Computing kpt #: 210 total cpu time spent up to now is 47.4 secs Computing kpt #: 211 total cpu time spent up to now is 47.6 secs Computing kpt #: 212 total cpu time spent up to now is 47.9 secs Computing kpt #: 213 total cpu time spent up to now is 48.1 secs Computing kpt #: 214 total cpu time spent up to now is 48.3 secs Computing kpt #: 215 total cpu time spent up to now is 48.5 secs Computing kpt #: 216 total cpu time spent up to now is 48.7 secs Computing kpt #: 217 total cpu time spent up to now is 49.0 secs Computing kpt #: 218 total cpu time spent up to now is 49.2 secs Computing kpt #: 219 total cpu time spent up to now is 49.4 secs Computing kpt #: 220 total cpu time spent up to now is 49.7 secs Computing kpt #: 221 total cpu time spent up to now is 49.9 secs Computing kpt #: 222 total cpu time spent up to now is 50.1 secs Computing kpt #: 223 total cpu time spent up to now is 50.4 secs Computing kpt #: 224 total cpu time spent up to now is 50.6 secs Computing kpt #: 225 total cpu time spent up to now is 50.9 secs Computing kpt #: 226 total cpu time spent up to now is 51.1 secs Computing kpt #: 227 total cpu time spent up to now is 51.4 secs Computing kpt #: 228 total cpu time spent up to now is 51.7 secs Computing kpt #: 229 total cpu time spent up to now is 51.9 secs Computing kpt #: 230 total cpu time spent up to now is 52.2 secs Computing kpt #: 231 total cpu time spent up to now is 52.5 secs Computing kpt #: 232 total cpu time spent up to now is 52.8 secs Computing kpt #: 233 total cpu time spent up to now is 53.0 secs Computing kpt #: 234 total cpu time spent up to now is 53.3 secs Computing kpt #: 235 total cpu time spent up to now is 53.6 secs Computing kpt #: 236 total cpu time spent up to now is 53.8 secs Computing kpt #: 237 total cpu time spent up to now is 54.1 secs Computing kpt #: 238 total cpu time spent up to now is 54.4 secs Computing kpt #: 239 total cpu time spent up to now is 54.6 secs Computing kpt #: 240 total cpu time spent up to now is 54.9 secs Computing kpt #: 241 total cpu time spent up to now is 55.1 secs Computing kpt #: 242 total cpu time spent up to now is 55.3 secs Computing kpt #: 243 total cpu time spent up to now is 55.5 secs Computing kpt #: 244 total cpu time spent up to now is 55.7 secs Computing kpt #: 245 total cpu time spent up to now is 55.9 secs Computing kpt #: 246 total cpu time spent up to now is 56.1 secs Computing kpt #: 247 total cpu time spent up to now is 56.3 secs Computing kpt #: 248 total cpu time spent up to now is 56.5 secs Computing kpt #: 249 total cpu time spent up to now is 56.7 secs Computing kpt #: 250 total cpu time spent up to now is 56.9 secs Computing kpt #: 251 total cpu time spent up to now is 57.1 secs Computing kpt #: 252 total cpu time spent up to now is 57.3 secs Computing kpt #: 253 total cpu time spent up to now is 57.5 secs Computing kpt #: 254 total cpu time spent up to now is 57.7 secs Computing kpt #: 255 total cpu time spent up to now is 57.9 secs Computing kpt #: 256 total cpu time spent up to now is 58.1 secs Computing kpt #: 257 total cpu time spent up to now is 58.3 secs Computing kpt #: 258 total cpu time spent up to now is 58.5 secs Computing kpt #: 259 total cpu time spent up to now is 58.7 secs Computing kpt #: 260 total cpu time spent up to now is 58.9 secs Computing kpt #: 261 total cpu time spent up to now is 59.1 secs Computing kpt #: 262 total cpu time spent up to now is 59.3 secs Computing kpt #: 263 total cpu time spent up to now is 59.5 secs Computing kpt #: 264 total cpu time spent up to now is 59.7 secs Computing kpt #: 265 total cpu time spent up to now is 59.9 secs Computing kpt #: 266 total cpu time spent up to now is 60.1 secs Computing kpt #: 267 total cpu time spent up to now is 60.4 secs Computing kpt #: 268 total cpu time spent up to now is 60.6 secs Computing kpt #: 269 total cpu time spent up to now is 60.9 secs Computing kpt #: 270 total cpu time spent up to now is 61.1 secs Computing kpt #: 271 total cpu time spent up to now is 61.3 secs Computing kpt #: 272 total cpu time spent up to now is 61.6 secs Computing kpt #: 273 total cpu time spent up to now is 61.8 secs Computing kpt #: 274 total cpu time spent up to now is 61.9 secs Computing kpt #: 275 total cpu time spent up to now is 62.1 secs Computing kpt #: 276 total cpu time spent up to now is 62.3 secs Computing kpt #: 277 total cpu time spent up to now is 62.5 secs Computing kpt #: 278 total cpu time spent up to now is 62.7 secs Computing kpt #: 279 total cpu time spent up to now is 62.9 secs Computing kpt #: 280 total cpu time spent up to now is 63.0 secs Computing kpt #: 281 total cpu time spent up to now is 63.2 secs Computing kpt #: 282 total cpu time spent up to now is 63.4 secs Computing kpt #: 283 total cpu time spent up to now is 63.6 secs Computing kpt #: 284 total cpu time spent up to now is 63.8 secs Computing kpt #: 285 total cpu time spent up to now is 63.9 secs Computing kpt #: 286 total cpu time spent up to now is 64.1 secs Computing kpt #: 287 total cpu time spent up to now is 64.3 secs Computing kpt #: 288 total cpu time spent up to now is 64.5 secs Computing kpt #: 289 total cpu time spent up to now is 64.7 secs Computing kpt #: 290 total cpu time spent up to now is 64.9 secs Computing kpt #: 291 total cpu time spent up to now is 65.1 secs Computing kpt #: 292 total cpu time spent up to now is 65.3 secs Computing kpt #: 293 total cpu time spent up to now is 65.5 secs Computing kpt #: 294 total cpu time spent up to now is 65.7 secs Computing kpt #: 295 total cpu time spent up to now is 65.9 secs Computing kpt #: 296 total cpu time spent up to now is 66.2 secs Computing kpt #: 297 total cpu time spent up to now is 66.4 secs Computing kpt #: 298 total cpu time spent up to now is 66.7 secs Computing kpt #: 299 total cpu time spent up to now is 67.0 secs Computing kpt #: 300 total cpu time spent up to now is 67.3 secs Computing kpt #: 301 total cpu time spent up to now is 67.5 secs Computing kpt #: 302 total cpu time spent up to now is 67.8 secs Computing kpt #: 303 total cpu time spent up to now is 68.1 secs Computing kpt #: 304 total cpu time spent up to now is 68.4 secs Computing kpt #: 305 total cpu time spent up to now is 68.6 secs Computing kpt #: 306 total cpu time spent up to now is 68.9 secs Computing kpt #: 307 total cpu time spent up to now is 69.1 secs Computing kpt #: 308 total cpu time spent up to now is 69.4 secs Computing kpt #: 309 total cpu time spent up to now is 69.6 secs Computing kpt #: 310 total cpu time spent up to now is 69.9 secs Computing kpt #: 311 total cpu time spent up to now is 70.1 secs Computing kpt #: 312 total cpu time spent up to now is 70.3 secs Computing kpt #: 313 total cpu time spent up to now is 70.6 secs Computing kpt #: 314 total cpu time spent up to now is 70.8 secs Computing kpt #: 315 total cpu time spent up to now is 71.0 secs Computing kpt #: 316 total cpu time spent up to now is 71.2 secs ethr = 3.13E-08, avg # of iterations = 16.2 total cpu time spent up to now is 71.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5648 -30.5648 -30.5648 -30.5648 -12.5447 -12.5447 -11.7648 -11.7648 -11.7648 -11.7648 2.0550 2.0550 2.9826 2.9826 2.9826 2.9826 4.6063 4.6063 4.6207 4.6207 4.6207 4.6207 4.6379 4.6379 4.7578 4.7578 4.7578 4.7578 6.2185 6.2185 6.2185 6.2185 6.7685 6.7685 11.2474 11.2474 k = 0.0000 0.0122-0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5649 -30.5649 -30.5648 -30.5648 -12.5439 -12.5439 -11.7648 -11.7648 -11.7638 -11.7638 2.0535 2.0535 2.9795 2.9795 2.9823 2.9823 4.6023 4.6023 4.6166 4.6166 4.6187 4.6187 4.6352 4.6352 4.7519 4.7519 4.7556 4.7556 6.2218 6.2218 6.2286 6.2286 6.7740 6.7740 11.2474 11.2474 k = 0.0000 0.0244-0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5653 -30.5653 -30.5648 -30.5648 -12.5416 -12.5416 -11.7647 -11.7647 -11.7610 -11.7610 2.0490 2.0490 2.9703 2.9703 2.9814 2.9814 4.5850 4.5850 4.6093 4.6093 4.6097 4.6097 4.6294 4.6294 4.7350 4.7350 4.7500 4.7500 6.2313 6.2313 6.2581 6.2581 6.7903 6.7903 11.2475 11.2475 k = 0.0000 0.0366-0.0000 ( 2701 PWs) bands (ev): -68.9930 -68.9930 -40.3480 -40.3480 -30.5657 -30.5657 -30.5648 -30.5648 -12.5377 -12.5377 -11.7645 -11.7645 -11.7563 -11.7563 2.0414 2.0414 2.9550 2.9550 2.9798 2.9798 4.5525 4.5525 4.5883 4.5883 4.5998 4.5998 4.6249 4.6249 4.7108 4.7108 4.7432 4.7432 6.2454 6.2454 6.3054 6.3054 6.8181 6.8181 11.2477 11.2477 k = 0.0000 0.0488-0.0000 ( 2705 PWs) bands (ev): -68.9930 -68.9930 -40.3481 -40.3481 -30.5664 -30.5664 -30.5647 -30.5647 -12.5323 -12.5323 -11.7643 -11.7643 -11.7496 -11.7496 2.0301 2.0301 2.9337 2.9337 2.9775 2.9775 4.5076 4.5076 4.5547 4.5547 4.5821 4.5821 4.6210 4.6210 4.6856 4.6856 4.7371 4.7371 6.2622 6.2622 6.3679 6.3679 6.8574 6.8574 11.2479 11.2479 k = 0.0000 0.0610-0.0000 ( 2709 PWs) bands (ev): -68.9930 -68.9930 -40.3482 -40.3482 -30.5674 -30.5674 -30.5647 -30.5647 -12.5256 -12.5256 -11.7640 -11.7640 -11.7409 -11.7409 2.0148 2.0148 2.9067 2.9067 2.9746 2.9746 4.4529 4.4529 4.5111 4.5111 4.5506 4.5506 4.6169 4.6169 4.6668 4.6668 4.7324 4.7324 6.2799 6.2799 6.4432 6.4432 6.9084 6.9084 11.2482 11.2482 k = 0.0000 0.0732-0.0000 ( 2709 PWs) bands (ev): -68.9930 -68.9930 -40.3483 -40.3483 -30.5684 -30.5684 -30.5646 -30.5646 -12.5176 -12.5176 -11.7637 -11.7637 -11.7302 -11.7302 1.9947 1.9947 2.8745 2.8745 2.9708 2.9708 4.3903 4.3903 4.4595 4.4595 4.5054 4.5054 4.6121 4.6121 4.6560 4.6560 4.7292 4.7292 6.2969 6.2969 6.5289 6.5289 6.9708 6.9708 11.2486 11.2486 k = 0.0000 0.0854-0.0000 ( 2693 PWs) bands (ev): -68.9930 -68.9930 -40.3484 -40.3484 -30.5697 -30.5697 -30.5645 -30.5645 -12.5085 -12.5085 -11.7633 -11.7633 -11.7174 -11.7174 1.9690 1.9690 2.8378 2.8378 2.9664 2.9664 4.3218 4.3218 4.4021 4.4021 4.4513 4.4513 4.6068 4.6068 4.6502 4.6502 4.7270 4.7270 6.3124 6.3124 6.6230 6.6230 7.0436 7.0436 11.2491 11.2491 k = 0.0000 0.0976-0.0000 ( 2689 PWs) bands (ev): -68.9930 -68.9930 -40.3486 -40.3486 -30.5711 -30.5711 -30.5644 -30.5644 -12.4984 -12.4984 -11.7629 -11.7629 -11.7024 -11.7024 1.9366 1.9366 2.7975 2.7975 2.9610 2.9610 4.2490 4.2490 4.3408 4.3408 4.3924 4.3924 4.6007 4.6007 4.6471 4.6471 4.7256 4.7256 6.3261 6.3261 6.7237 6.7237 7.1257 7.1257 11.2496 11.2496 k = 0.0000 0.1098-0.0000 ( 2689 PWs) bands (ev): -68.9930 -68.9930 -40.3487 -40.3487 -30.5728 -30.5728 -30.5643 -30.5643 -12.4875 -12.4875 -11.7625 -11.7625 -11.6851 -11.6851 1.8961 1.8961 2.7547 2.7547 2.9547 2.9547 4.1734 4.1734 4.2771 4.2771 4.3314 4.3314 4.5940 4.5940 4.6454 4.6454 4.7247 4.7247 6.3380 6.3380 6.8298 6.8298 7.2158 7.2158 11.2502 11.2502 k = 0.0000 0.1220-0.0000 ( 2681 PWs) bands (ev): -68.9930 -68.9930 -40.3489 -40.3489 -30.5745 -30.5745 -30.5642 -30.5642 -12.4759 -12.4759 -11.7619 -11.7619 -11.6656 -11.6656 1.8464 1.8464 2.7112 2.7112 2.9473 2.9473 4.0961 4.0961 4.2123 4.2123 4.2701 4.2701 4.5867 4.5867 4.6445 4.6445 4.7242 4.7242 6.3482 6.3482 6.9401 6.9401 7.3126 7.3126 11.2508 11.2508 k = 0.0000 0.1341-0.0000 ( 2689 PWs) bands (ev): -68.9929 -68.9929 -40.3491 -40.3491 -30.5765 -30.5765 -30.5640 -30.5640 -12.4638 -12.4638 -11.7614 -11.7614 -11.6436 -11.6436 1.7862 1.7862 2.6682 2.6682 2.9388 2.9388 4.0180 4.0180 4.1472 4.1472 4.2098 4.2098 4.5788 4.5788 4.6440 4.6440 4.7239 4.7239 6.3570 6.3570 7.0537 7.0537 7.4149 7.4149 11.2515 11.2515 k = 0.0000 0.1463-0.0000 ( 2689 PWs) bands (ev): -68.9929 -68.9929 -40.3493 -40.3493 -30.5785 -30.5785 -30.5639 -30.5639 -12.4514 -12.4514 -11.7608 -11.7608 -11.6193 -11.6193 1.7146 1.7146 2.6274 2.6274 2.9291 2.9291 3.9399 3.9399 4.0829 4.0829 4.1514 4.1514 4.5704 4.5704 4.6439 4.6439 4.7239 4.7239 6.3646 6.3646 7.1698 7.1698 7.5217 7.5217 11.2523 11.2523 k = 0.0000 0.1585-0.0000 ( 2685 PWs) bands (ev): -68.9929 -68.9929 -40.3496 -40.3496 -30.5807 -30.5807 -30.5638 -30.5638 -12.4388 -12.4388 -11.7602 -11.7602 -11.5925 -11.5925 1.6314 1.6314 2.5899 2.5899 2.9180 2.9180 3.8625 3.8625 4.0199 4.0199 4.0955 4.0955 4.5614 4.5614 4.6440 4.6440 4.7240 4.7240 6.3713 6.3713 7.2879 7.2879 7.6319 7.6319 11.2531 11.2531 k = 0.0000 0.1707-0.0000 ( 2693 PWs) bands (ev): -68.9929 -68.9929 -40.3498 -40.3498 -30.5830 -30.5830 -30.5636 -30.5636 -12.4262 -12.4262 -11.7595 -11.7595 -11.5632 -11.5632 1.5368 1.5368 2.5561 2.5561 2.9055 2.9055 3.7861 3.7861 3.9590 3.9590 4.0424 4.0424 4.5520 4.5520 4.6442 4.6442 4.7242 4.7242 6.3772 6.3772 7.4072 7.4072 7.7447 7.7447 11.2540 11.2540 k = 0.0000 0.1829-0.0000 ( 2693 PWs) bands (ev): -68.9929 -68.9929 -40.3501 -40.3501 -30.5854 -30.5854 -30.5635 -30.5635 -12.4138 -12.4138 -11.7588 -11.7588 -11.5316 -11.5316 1.4317 1.4317 2.5264 2.5264 2.8914 2.8914 3.7113 3.7113 3.9005 3.9005 3.9922 3.9922 4.5423 4.5423 4.6446 4.6446 4.7246 4.7246 6.3826 6.3826 7.5275 7.5275 7.8595 7.8595 11.2550 11.2550 k = 0.0000 0.1951-0.0000 ( 2693 PWs) bands (ev): -68.9929 -68.9929 -40.3503 -40.3503 -30.5878 -30.5878 -30.5633 -30.5633 -12.4016 -12.4016 -11.7581 -11.7581 -11.4977 -11.4977 1.3173 1.3173 2.5006 2.5006 2.8756 2.8756 3.6383 3.6383 3.8450 3.8450 3.9449 3.9449 4.5322 4.5322 4.6451 4.6451 4.7250 4.7250 6.3874 6.3874 7.6480 7.6480 7.9756 7.9756 11.2560 11.2560 k = 0.0000 0.2073-0.0000 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3506 -40.3506 -30.5904 -30.5904 -30.5632 -30.5632 -12.3898 -12.3898 -11.7574 -11.7574 -11.4615 -11.4615 1.1951 1.1951 2.4782 2.4782 2.8582 2.8582 3.5674 3.5674 3.7928 3.7928 3.9004 3.9004 4.5219 4.5219 4.6457 4.6457 4.7255 4.7255 6.3918 6.3918 7.7686 7.7686 8.0924 8.0924 11.2572 11.2572 k = 0.0000 0.2195-0.0000 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3508 -40.3508 -30.5930 -30.5930 -30.5630 -30.5630 -12.3785 -12.3785 -11.7566 -11.7566 -11.4232 -11.4232 1.0667 1.0667 2.4589 2.4589 2.8391 2.8391 3.4987 3.4987 3.7441 3.7441 3.8587 3.8587 4.5114 4.5114 4.6463 4.6463 4.7260 4.7260 6.3959 6.3959 7.8886 7.8886 8.2092 8.2092 11.2583 11.2583 k = 0.0000 0.2317-0.0000 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3511 -40.3511 -30.5956 -30.5956 -30.5628 -30.5628 -12.3676 -12.3676 -11.7559 -11.7559 -11.3829 -11.3829 0.9336 0.9336 2.4421 2.4421 2.8182 2.8182 3.4325 3.4325 3.6990 3.6990 3.8195 3.8195 4.5008 4.5008 4.6470 4.6470 4.7266 4.7266 6.3997 6.3997 8.0077 8.0077 8.3257 8.3257 11.2596 11.2596 k = 0.0000 0.2439-0.0000 ( 2685 PWs) bands (ev): -68.9928 -68.9928 -40.3514 -40.3514 -30.5982 -30.5982 -30.5627 -30.5627 -12.3573 -12.3573 -11.7551 -11.7551 -11.3410 -11.3410 0.7974 0.7974 2.4274 2.4274 2.7957 2.7957 3.3690 3.3690 3.6578 3.6578 3.7826 3.7826 4.4901 4.4901 4.6477 4.6477 4.7272 4.7272 6.4033 6.4033 8.1256 8.1256 8.4414 8.4414 11.2609 11.2609 k = 0.0000 0.2561-0.0000 ( 2685 PWs) bands (ev): -68.9928 -68.9928 -40.3517 -40.3517 -30.6008 -30.6008 -30.5625 -30.5625 -12.3476 -12.3476 -11.7543 -11.7543 -11.2975 -11.2975 0.6594 0.6594 2.4144 2.4144 2.7717 2.7717 3.3081 3.3081 3.6203 3.6203 3.7480 3.7480 4.4794 4.4794 4.6484 4.6484 4.7278 4.7278 6.4067 6.4067 8.2417 8.2417 8.5557 8.5557 11.2622 11.2622 k = 0.0000 0.2683-0.0000 ( 2701 PWs) bands (ev): -68.9928 -68.9928 -40.3520 -40.3520 -30.6035 -30.6035 -30.5623 -30.5623 -12.3385 -12.3385 -11.7536 -11.7536 -11.2529 -11.2529 0.5208 0.5208 2.4027 2.4027 2.7465 2.7465 3.2500 3.2500 3.5866 3.5866 3.7155 3.7155 4.4688 4.4688 4.6491 4.6491 4.7284 4.7284 6.4099 6.4099 8.3558 8.3558 8.6682 8.6682 11.2637 11.2637 k = 0.0000 0.2805-0.0000 ( 2701 PWs) bands (ev): -68.9927 -68.9927 -40.3523 -40.3523 -30.6061 -30.6061 -30.5622 -30.5622 -12.3299 -12.3299 -11.7528 -11.7528 -11.2073 -11.2073 0.3828 0.3828 2.3922 2.3922 2.7202 2.7202 3.1949 3.1949 3.5564 3.5564 3.6850 3.6850 4.4583 4.4583 4.6499 4.6499 4.7291 4.7291 6.4129 6.4129 8.4674 8.4674 8.7784 8.7784 11.2652 11.2652 k = 0.0000 0.2927-0.0000 ( 2701 PWs) bands (ev): -68.9927 -68.9927 -40.3525 -40.3525 -30.6087 -30.6087 -30.5620 -30.5620 -12.3220 -12.3220 -11.7521 -11.7521 -11.1611 -11.1611 0.2464 0.2464 2.3825 2.3825 2.6933 2.6933 3.1427 3.1427 3.5295 3.5295 3.6564 3.6564 4.4480 4.4480 4.6506 4.6506 4.7297 4.7297 6.4157 6.4157 8.5761 8.5761 8.8860 8.8860 11.2667 11.2667 k = 0.0000 0.3049-0.0000 ( 2701 PWs) bands (ev): -68.9927 -68.9927 -40.3528 -40.3528 -30.6112 -30.6112 -30.5618 -30.5618 -12.3146 -12.3146 -11.7514 -11.7514 -11.1146 -11.1146 0.1126 0.1126 2.3736 2.3736 2.6659 2.6659 3.0937 3.0937 3.5058 3.5058 3.6296 3.6296 4.4379 4.4379 4.6513 4.6513 4.7304 4.7304 6.4184 6.4184 8.6816 8.6816 8.9903 8.9903 11.2683 11.2683 k = 0.0000 0.3171-0.0000 ( 2701 PWs) bands (ev): -68.9927 -68.9927 -40.3531 -40.3531 -30.6136 -30.6136 -30.5617 -30.5617 -12.3078 -12.3078 -11.7506 -11.7506 -11.0683 -11.0683 -0.0177 -0.0177 2.3652 2.3652 2.6385 2.6385 3.0477 3.0477 3.4850 3.4850 3.6046 3.6046 4.4281 4.4281 4.6521 4.6521 4.7310 4.7310 6.4210 6.4210 8.7834 8.7834 9.0912 9.0912 11.2700 11.2700 k = 0.0000 0.3293-0.0000 ( 2709 PWs) bands (ev): -68.9927 -68.9927 -40.3533 -40.3533 -30.6160 -30.6160 -30.5616 -30.5616 -12.3015 -12.3015 -11.7499 -11.7499 -11.0224 -11.0224 -0.1436 -0.1436 2.3573 2.3573 2.6113 2.6113 3.0049 3.0049 3.4667 3.4667 3.5812 3.5812 4.4187 4.4187 4.6527 4.6527 4.7316 4.7316 6.4234 6.4234 8.8811 8.8811 9.1879 9.1879 11.2717 11.2717 k = 0.0000 0.3415-0.0000 ( 2709 PWs) bands (ev): -68.9926 -68.9926 -40.3536 -40.3536 -30.6182 -30.6182 -30.5614 -30.5614 -12.2958 -12.2958 -11.7493 -11.7493 -10.9773 -10.9773 -0.2645 -0.2645 2.3497 2.3497 2.5847 2.5847 2.9653 2.9653 3.4507 3.4507 3.5595 3.5595 4.4098 4.4098 4.6534 4.6534 4.7322 4.7322 6.4256 6.4256 8.9744 8.9744 9.2803 9.2803 11.2735 11.2735 k = 0.0000 0.3537-0.0000 ( 2709 PWs) bands (ev): -68.9926 -68.9926 -40.3538 -40.3538 -30.6204 -30.6204 -30.5613 -30.5613 -12.2906 -12.2906 -11.7487 -11.7487 -10.9334 -10.9334 -0.3796 -0.3796 2.3425 2.3425 2.5590 2.5590 2.9289 2.9289 3.4369 3.4369 3.5395 3.5395 4.4012 4.4012 4.6541 4.6541 4.7327 4.7327 6.4277 6.4277 9.0627 9.0627 9.3677 9.3677 11.2753 11.2753 k = 0.0000 0.3659-0.0000 ( 2705 PWs) bands (ev): -68.9926 -68.9926 -40.3540 -40.3540 -30.6224 -30.6224 -30.5612 -30.5612 -12.2859 -12.2859 -11.7481 -11.7481 -10.8912 -10.8912 -0.4882 -0.4882 2.3356 2.3356 2.5345 2.5345 2.8958 2.8958 3.4249 3.4249 3.5210 3.5210 4.3932 4.3932 4.6547 4.6547 4.7333 4.7333 6.4297 6.4297 9.1458 9.1458 9.4499 9.4499 11.2772 11.2772 k = 0.0000 0.3780-0.0000 ( 2714 PWs) bands (ev): -68.9926 -68.9926 -40.3542 -40.3542 -30.6243 -30.6243 -30.5611 -30.5611 -12.2816 -12.2816 -11.7475 -11.7475 -10.8510 -10.8510 -0.5897 -0.5897 2.3290 2.3290 2.5114 2.5114 2.8658 2.8658 3.4145 3.4145 3.5042 3.5042 4.3857 4.3857 4.6553 4.6553 4.7338 4.7338 6.4315 6.4315 9.2232 9.2232 9.5264 9.5264 11.2790 11.2790 k = 0.0000 0.3902-0.0000 ( 2706 PWs) bands (ev): -68.9926 -68.9926 -40.3544 -40.3544 -30.6260 -30.6260 -30.5610 -30.5610 -12.2778 -12.2778 -11.7470 -11.7470 -10.8132 -10.8132 -0.6835 -0.6835 2.3228 2.3228 2.4900 2.4900 2.8390 2.8390 3.4056 3.4056 3.4890 3.4890 4.3788 4.3788 4.6558 4.6558 4.7343 4.7343 6.4331 6.4331 9.2946 9.2946 9.5969 9.5969 11.2808 11.2808 k = 0.0000 0.4024-0.0000 ( 2702 PWs) bands (ev): -68.9926 -68.9926 -40.3545 -40.3545 -30.6276 -30.6276 -30.5608 -30.5608 -12.2744 -12.2744 -11.7465 -11.7465 -10.7782 -10.7782 -0.7690 -0.7690 2.3169 2.3169 2.4703 2.4703 2.8153 2.8153 3.3980 3.3980 3.4754 3.4754 4.3725 4.3725 4.6563 4.6563 4.7347 4.7347 6.4346 6.4346 9.3595 9.3595 9.6609 9.6609 11.2826 11.2826 k = 0.0000 0.4146-0.0000 ( 2702 PWs) bands (ev): -68.9926 -68.9926 -40.3547 -40.3547 -30.6290 -30.6290 -30.5608 -30.5608 -12.2715 -12.2715 -11.7461 -11.7461 -10.7464 -10.7464 -0.8458 -0.8458 2.3114 2.3114 2.4526 2.4526 2.7946 2.7946 3.3916 3.3916 3.4633 3.4633 4.3668 4.3668 4.6568 4.6568 4.7351 4.7351 6.4359 6.4359 9.4177 9.4177 9.7182 9.7182 11.2843 11.2843 k = 0.0000 0.4268-0.0000 ( 2710 PWs) bands (ev): -68.9925 -68.9925 -40.3548 -40.3548 -30.6302 -30.6302 -30.5607 -30.5607 -12.2690 -12.2690 -11.7458 -11.7458 -10.7180 -10.7180 -0.9133 -0.9133 2.3065 2.3065 2.4370 2.4370 2.7769 2.7769 3.3863 3.3863 3.4529 3.4529 4.3618 4.3618 4.6572 4.6572 4.7354 4.7354 6.4371 6.4371 9.4688 9.4688 9.7685 9.7685 11.2858 11.2858 k = 0.0000 0.4390-0.0000 ( 2710 PWs) bands (ev): -68.9925 -68.9925 -40.3550 -40.3550 -30.6313 -30.6313 -30.5606 -30.5606 -12.2669 -12.2669 -11.7454 -11.7454 -10.6934 -10.6934 -0.9713 -0.9713 2.3021 2.3021 2.4237 2.4237 2.7621 2.7621 3.3820 3.3820 3.4441 3.4441 4.3576 4.3576 4.6575 4.6575 4.7357 4.7357 6.4380 6.4380 9.5126 9.5126 9.8115 9.8115 11.2873 11.2873 k = 0.0000 0.4512-0.0000 ( 2710 PWs) bands (ev): -68.9925 -68.9925 -40.3551 -40.3551 -30.6322 -30.6322 -30.5605 -30.5605 -12.2652 -12.2652 -11.7452 -11.7452 -10.6729 -10.6729 -1.0191 -1.0191 2.2984 2.2984 2.4126 2.4126 2.7501 2.7501 3.3785 3.3785 3.4368 3.4368 4.3541 4.3541 4.6578 4.6578 4.7359 4.7359 6.4389 6.4389 9.5488 9.5488 9.8470 9.8470 11.2885 11.2885 k = 0.0000 0.4634-0.0000 ( 2718 PWs) bands (ev): -68.9925 -68.9925 -40.3551 -40.3551 -30.6329 -30.6329 -30.5605 -30.5605 -12.2639 -12.2639 -11.7450 -11.7450 -10.6567 -10.6567 -1.0567 -1.0567 2.2955 2.2955 2.4039 2.4039 2.7409 2.7409 3.3758 3.3758 3.4312 3.4312 4.3514 4.3514 4.6579 4.6579 4.7361 4.7361 6.4395 6.4395 9.5772 9.5772 9.8747 9.8747 11.2895 11.2895 k = 0.0000 0.4756-0.0000 ( 2718 PWs) bands (ev): -68.9925 -68.9925 -40.3552 -40.3552 -30.6334 -30.6334 -30.5605 -30.5605 -12.2629 -12.2629 -11.7448 -11.7448 -10.6450 -10.6450 -1.0837 -1.0837 2.2933 2.2933 2.3977 2.3977 2.7344 2.7344 3.3740 3.3740 3.4271 3.4271 4.3494 4.3494 4.6581 4.6581 4.7362 4.7362 6.4399 6.4399 9.5975 9.5975 9.8947 9.8947 11.2902 11.2902 k = 0.0000 0.4878-0.0000 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6337 -30.6337 -30.5605 -30.5605 -12.2624 -12.2624 -11.7447 -11.7447 -10.6379 -10.6379 -1.1000 -1.1000 2.2920 2.2920 2.3939 2.3939 2.7305 2.7305 3.3729 3.3729 3.4246 3.4246 4.3482 4.3482 4.6582 4.6582 4.7363 4.7363 6.4402 6.4402 9.6098 9.6098 9.9067 9.9067 11.2907 11.2907 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6338 -30.6338 -30.5605 -30.5605 -12.2622 -12.2622 -11.7447 -11.7447 -10.6356 -10.6356 -1.1054 -1.1054 2.2915 2.2915 2.3926 2.3926 2.7292 2.7292 3.3725 3.3725 3.4238 3.4238 4.3478 4.3478 4.6582 4.6582 4.7363 4.7363 6.4403 6.4403 9.6139 9.6139 9.9107 9.9107 11.2908 11.2908 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6338 -30.6338 -30.5605 -30.5605 -12.2622 -12.2622 -11.7447 -11.7447 -10.6356 -10.6356 -1.1054 -1.1054 2.2915 2.2915 2.3926 2.3926 2.7292 2.7292 3.3725 3.3725 3.4238 3.4238 4.3478 4.3478 4.6582 4.6582 4.7363 4.7363 6.4403 6.4403 9.6139 9.6139 9.9107 9.9107 11.2908 11.2908 k = 0.0122 0.5000-0.0000 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6338 -30.6338 -30.5605 -30.5605 -12.2612 -12.2612 -11.7440 -11.7440 -10.6355 -10.6355 -1.1054 -1.1054 2.2876 2.2876 2.3887 2.3887 2.7271 2.7271 3.3692 3.3692 3.4286 3.4286 4.3503 4.3503 4.6535 4.6535 4.7305 4.7305 6.4492 6.4492 9.6145 9.6145 9.9115 9.9115 11.2971 11.2971 k = 0.0244 0.5000-0.0000 ( 2714 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6339 -30.6339 -30.5607 -30.5607 -12.2581 -12.2581 -11.7419 -11.7419 -10.6352 -10.6352 -1.1054 -1.1054 2.2746 2.2746 2.3789 2.3789 2.7203 2.7203 3.3592 3.3592 3.4426 3.4426 4.3578 4.3578 4.6396 4.6396 4.7141 4.7141 6.4754 6.4754 9.6163 9.6163 9.9140 9.9140 11.3158 11.3158 k = 0.0366 0.5000-0.0000 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6339 -30.6339 -30.5611 -30.5611 -12.2532 -12.2532 -11.7383 -11.7383 -10.6348 -10.6348 -1.1053 -1.1053 2.2494 2.2494 2.3683 2.3683 2.7077 2.7077 3.3430 3.3430 3.4646 3.4646 4.3704 4.3704 4.6161 4.6161 4.6887 4.6887 6.5177 6.5177 9.6191 9.6191 9.9182 9.9182 11.3463 11.3463 k = 0.0488 0.5000-0.0000 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3554 -40.3554 -30.6341 -30.6341 -30.5616 -30.5616 -12.2464 -12.2464 -11.7332 -11.7332 -10.6343 -10.6343 -1.1051 -1.1051 2.2109 2.2109 2.3604 2.3604 2.6877 2.6877 3.3212 3.3212 3.4924 3.4924 4.3882 4.3882 4.5830 4.5830 4.6574 4.6574 6.5742 6.5742 9.6230 9.6230 9.9240 9.9240 11.3877 11.3877 k = 0.0610 0.5000-0.0000 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3555 -40.3555 -30.6343 -30.6343 -30.5622 -30.5622 -12.2379 -12.2379 -11.7265 -11.7265 -10.6336 -10.6336 -1.1050 -1.1050 2.1610 2.1610 2.3556 2.3556 2.6589 2.6589 3.2948 3.2948 3.5240 3.5240 4.4113 4.4113 4.5407 4.5407 4.6227 4.6227 6.6432 6.6432 9.6279 9.6279 9.9315 9.9315 11.4385 11.4385 k = 0.0732 0.5000-0.0000 ( 2710 PWs) bands (ev): -68.9925 -68.9925 -40.3556 -40.3556 -30.6345 -30.6345 -30.5630 -30.5630 -12.2278 -12.2278 -11.7181 -11.7181 -10.6327 -10.6327 -1.1048 -1.1048 2.1028 2.1028 2.3529 2.3529 2.6198 2.6198 3.2650 3.2650 3.5574 3.5574 4.4395 4.4395 4.4909 4.4909 4.5865 4.5865 6.7225 6.7225 9.6336 9.6336 9.9408 9.9408 11.4974 11.4974 k = 0.0854 0.5000-0.0000 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3557 -40.3557 -30.6348 -30.6348 -30.5639 -30.5639 -12.2164 -12.2164 -11.7078 -11.7078 -10.6317 -10.6317 -1.1046 -1.1046 2.0388 2.0388 2.3513 2.3513 2.5692 2.5692 3.2333 3.2333 3.5910 3.5910 4.4327 4.4327 4.4755 4.4755 4.5497 4.5497 6.8105 6.8105 9.6400 9.6400 9.9521 9.9521 11.5626 11.5626 k = 0.0976 0.5000-0.0000 ( 2702 PWs) bands (ev): -68.9925 -68.9925 -40.3558 -40.3558 -30.6351 -30.6351 -30.5649 -30.5649 -12.2039 -12.2039 -11.6956 -11.6956 -10.6305 -10.6305 -1.1044 -1.1044 1.9708 1.9708 2.3503 2.3503 2.5061 2.5061 3.2010 3.2010 3.6234 3.6234 4.3734 4.3734 4.5125 4.5125 4.5147 4.5147 6.9056 6.9056 9.6470 9.6470 9.9653 9.9653 11.6323 11.6323 k = 0.1098 0.5000-0.0000 ( 2694 PWs) bands (ev): -68.9924 -68.9924 -40.3560 -40.3560 -30.6355 -30.6355 -30.5660 -30.5660 -12.1905 -12.1905 -11.6811 -11.6811 -10.6291 -10.6291 -1.1041 -1.1041 1.9001 1.9001 2.3486 2.3486 2.4310 2.4310 3.1691 3.1691 3.6537 3.6537 4.3114 4.3114 4.4769 4.4769 4.5584 4.5584 7.0065 7.0065 9.6544 9.6544 9.9808 9.9808 11.7049 11.7049 k = 0.1220 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9924 -68.9924 -40.3562 -40.3562 -30.6359 -30.6359 -30.5672 -30.5672 -12.1765 -12.1765 -11.6644 -11.6644 -10.6276 -10.6276 -1.1038 -1.1038 1.8277 1.8277 2.3262 2.3262 2.3641 2.3641 3.1384 3.1384 3.6813 3.6813 4.2486 4.2486 4.4417 4.4417 4.6071 4.6071 7.1121 7.1121 9.6621 9.6621 9.9986 9.9986 11.7785 11.7785 k = 0.1341 0.5000-0.0000 ( 2696 PWs) bands (ev): -68.9924 -68.9924 -40.3564 -40.3564 -30.6364 -30.6364 -30.5685 -30.5685 -12.1622 -12.1622 -11.6451 -11.6451 -10.6259 -10.6259 -1.1035 -1.1035 1.7542 1.7542 2.2327 2.2327 2.3562 2.3562 3.1089 3.1089 3.7059 3.7059 4.1862 4.1862 4.4078 4.4078 4.6597 4.6597 7.2214 7.2214 9.6699 9.6699 10.0189 10.0189 11.8519 11.8519 k = 0.1463 0.5000-0.0000 ( 2704 PWs) bands (ev): -68.9924 -68.9924 -40.3566 -40.3566 -30.6370 -30.6370 -30.5698 -30.5698 -12.1478 -12.1478 -11.6233 -11.6233 -10.6241 -10.6241 -1.1032 -1.1032 1.6802 1.6802 2.1207 2.1207 2.3561 2.3561 3.0805 3.0805 3.7275 3.7275 4.1254 4.1254 4.3752 4.3752 4.7153 4.7153 7.3336 7.3336 9.6777 9.6777 10.0419 10.0419 11.9236 11.9236 k = 0.1585 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9924 -68.9924 -40.3568 -40.3568 -30.6376 -30.6376 -30.5712 -30.5712 -12.1337 -12.1337 -11.5988 -11.5988 -10.6220 -10.6220 -1.1030 -1.1030 1.6060 1.6060 1.9986 1.9986 2.3568 2.3568 3.0530 3.0530 3.7458 3.7458 4.0670 4.0670 4.3442 4.3442 4.7734 4.7734 7.4481 7.4481 9.6853 9.6853 10.0677 10.0677 11.9926 11.9926 k = 0.1707 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9924 -68.9924 -40.3570 -40.3570 -30.6383 -30.6383 -30.5726 -30.5726 -12.1200 -12.1200 -11.5715 -11.5715 -10.6197 -10.6197 -1.1027 -1.1027 1.5316 1.5316 1.8688 1.8688 2.3579 2.3579 3.0259 3.0259 3.7607 3.7607 4.0120 4.0120 4.3147 4.3147 4.8330 4.8330 7.5643 7.5643 9.6928 9.6928 10.0964 10.0964 12.0582 12.0582 k = 0.1829 0.5000-0.0000 ( 2704 PWs) bands (ev): -68.9924 -68.9924 -40.3573 -40.3573 -30.6391 -30.6391 -30.5741 -30.5741 -12.1069 -12.1069 -11.5415 -11.5415 -10.6173 -10.6173 -1.1025 -1.1025 1.4566 1.4566 1.7335 1.7335 2.3593 2.3593 2.9988 2.9988 3.7716 3.7716 3.9619 3.9619 4.2866 4.2866 4.8935 4.8935 7.6815 7.6815 9.6999 9.6999 10.1281 10.1281 12.1199 12.1199 k = 0.1951 0.5000-0.0000 ( 2704 PWs) bands (ev): -68.9923 -68.9923 -40.3576 -40.3576 -30.6400 -30.6400 -30.5755 -30.5755 -12.0945 -12.0945 -11.5088 -11.5088 -10.6146 -10.6146 -1.1023 -1.1023 1.3798 1.3798 1.5961 1.5961 2.3607 2.3607 2.9714 2.9714 3.7766 3.7766 3.9191 3.9191 4.2599 4.2599 4.9542 4.9542 7.7993 7.7993 9.7067 9.7067 10.1627 10.1627 12.1774 12.1774 k = 0.2073 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9923 -68.9923 -40.3578 -40.3578 -30.6409 -30.6409 -30.5769 -30.5769 -12.0829 -12.0829 -11.4736 -11.4736 -10.6117 -10.6117 -1.1021 -1.1021 1.2971 1.2971 1.4621 1.4621 2.3622 2.3622 2.9434 2.9435 3.7720 3.7720 3.8877 3.8877 4.2345 4.2345 5.0146 5.0146 7.9171 7.9171 9.7132 9.7132 10.2002 10.2002 12.2306 12.2306 k = 0.2195 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9923 -68.9923 -40.3581 -40.3581 -30.6419 -30.6419 -30.5783 -30.5783 -12.0722 -12.0722 -11.4361 -11.4361 -10.6085 -10.6085 -1.1020 -1.1020 1.1990 1.1990 1.3426 1.3426 2.3638 2.3638 2.9147 2.9147 3.7546 3.7546 3.8713 3.8713 4.2104 4.2104 5.0741 5.0741 8.0346 8.0346 9.7194 9.7194 10.2405 10.2405 12.2795 12.2795 k = 0.2317 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9923 -68.9923 -40.3584 -40.3584 -30.6430 -30.6430 -30.5796 -30.5796 -12.0624 -12.0624 -11.3966 -11.3966 -10.6050 -10.6050 -1.1019 -1.1019 1.0770 1.0770 1.2474 1.2474 2.3654 2.3654 2.8852 2.8852 3.7279 3.7279 3.8668 3.8668 4.1873 4.1873 5.1323 5.1323 8.1513 8.1513 9.7252 9.7252 10.2835 10.2835 12.3243 12.3243 k = 0.2439 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9923 -68.9923 -40.3586 -40.3586 -30.6442 -30.6442 -30.5809 -30.5809 -12.0534 -12.0534 -11.3553 -11.3553 -10.6012 -10.6012 -1.1020 -1.1020 0.9382 0.9382 1.1705 1.1705 2.3670 2.3670 2.8550 2.8550 3.6979 3.6979 3.8683 3.8683 4.1654 4.1654 5.1889 5.1889 8.2667 8.2667 9.7307 9.7307 10.3289 10.3289 12.3651 12.3651 k = 0.2561 0.5000-0.0000 ( 2700 PWs) bands (ev): -68.9922 -68.9922 -40.3589 -40.3589 -30.6454 -30.6454 -30.5821 -30.5821 -12.0451 -12.0451 -11.3127 -11.3127 -10.5970 -10.5970 -1.1022 -1.1022 0.7928 0.7928 1.1031 1.1031 2.3686 2.3686 2.8241 2.8241 3.6682 3.6682 3.8721 3.8721 4.1444 4.1444 5.2435 5.2435 8.3805 8.3805 9.7361 9.7361 10.3765 10.3765 12.4023 12.4023 k = 0.2683 0.5000-0.0000 ( 2688 PWs) bands (ev): -68.9922 -68.9922 -40.3591 -40.3591 -30.6466 -30.6466 -30.5833 -30.5833 -12.0377 -12.0377 -11.2691 -11.2691 -10.5924 -10.5924 -1.1024 -1.1024 0.6459 0.6459 1.0411 1.0411 2.3701 2.3701 2.7927 2.7927 3.6404 3.6404 3.8767 3.8767 4.1245 4.1245 5.2958 5.2958 8.4921 8.4921 9.7412 9.7412 10.4261 10.4261 12.4362 12.4362 k = 0.2805 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9922 -68.9922 -40.3594 -40.3594 -30.6479 -30.6479 -30.5844 -30.5844 -12.0309 -12.0309 -11.2250 -11.2250 -10.5873 -10.5873 -1.1029 -1.1029 0.4998 0.4998 0.9830 0.9830 2.3715 2.3715 2.7612 2.7612 3.6150 3.6150 3.8816 3.8816 4.1056 4.1056 5.3457 5.3457 8.6012 8.6012 9.7463 9.7463 10.4773 10.4773 12.4669 12.4669 k = 0.2927 0.5000-0.0000 ( 2688 PWs) bands (ev): -68.9922 -68.9922 -40.3597 -40.3597 -30.6493 -30.6493 -30.5854 -30.5854 -12.0248 -12.0248 -11.1808 -11.1808 -10.5816 -10.5816 -1.1036 -1.1036 0.3562 0.3562 0.9283 0.9283 2.3728 2.3728 2.7298 2.7298 3.5920 3.5920 3.8863 3.8863 4.0876 4.0876 5.3929 5.3929 8.7072 8.7072 9.7513 9.7513 10.5297 10.5297 12.4947 12.4947 k = 0.3049 0.5000-0.0000 ( 2680 PWs) bands (ev): -68.9921 -68.9921 -40.3599 -40.3599 -30.6506 -30.6506 -30.5863 -30.5863 -12.0192 -12.0192 -11.1370 -11.1370 -10.5752 -10.5752 -1.1046 -1.1046 0.2162 0.2162 0.8768 0.8768 2.3740 2.3740 2.6987 2.6987 3.5714 3.5714 3.8908 3.8908 4.0706 4.0706 5.4375 5.4375 8.8097 8.8097 9.7564 9.7564 10.5830 10.5830 12.5199 12.5199 k = 0.3171 0.5000-0.0000 ( 2680 PWs) bands (ev): -68.9921 -68.9921 -40.3602 -40.3602 -30.6520 -30.6520 -30.5872 -30.5872 -12.0142 -12.0142 -11.0941 -11.0941 -10.5680 -10.5680 -1.1058 -1.1058 0.0806 0.0806 0.8282 0.8282 2.3750 2.3750 2.6683 2.6683 3.5531 3.5531 3.8950 3.8950 4.0545 4.0545 5.4792 5.4792 8.9082 8.9082 9.7616 9.7616 10.6367 10.6367 12.5427 12.5427 k = 0.3293 0.5000-0.0000 ( 2686 PWs) bands (ev): -68.9921 -68.9921 -40.3604 -40.3604 -30.6534 -30.6534 -30.5880 -30.5880 -12.0097 -12.0097 -11.0526 -11.0526 -10.5600 -10.5600 -1.1076 -1.1076 -0.0495 -0.0495 0.7827 0.7827 2.3758 2.3758 2.6390 2.6390 3.5369 3.5369 3.8988 3.8988 4.0394 4.0394 5.5180 5.5180 9.0021 9.0021 9.7671 9.7671 10.6903 10.6903 12.5634 12.5634 k = 0.3415 0.5000-0.0000 ( 2682 PWs) bands (ev): -68.9921 -68.9921 -40.3606 -40.3606 -30.6548 -30.6548 -30.5887 -30.5887 -12.0057 -12.0057 -11.0131 -11.0131 -10.5510 -10.5510 -1.1098 -1.1098 -0.1734 -0.1734 0.7401 0.7401 2.3762 2.3762 2.6110 2.6110 3.5226 3.5226 3.9023 3.9023 4.0253 4.0253 5.5540 5.5540 9.0911 9.0911 9.7731 9.7731 10.7434 10.7434 12.5820 12.5820 k = 0.3537 0.5000-0.0000 ( 2684 PWs) bands (ev): -68.9921 -68.9921 -40.3609 -40.3609 -30.6561 -30.6561 -30.5893 -30.5893 -12.0020 -12.0020 -10.9760 -10.9760 -10.5409 -10.5409 -1.1127 -1.1127 -0.2902 -0.2902 0.7005 0.7005 2.3763 2.3763 2.5845 2.5845 3.5101 3.5101 3.9054 3.9054 4.0123 4.0123 5.5871 5.5871 9.1744 9.1744 9.7796 9.7796 10.7954 10.7954 12.5987 12.5987 k = 0.3659 0.5000-0.0000 ( 2686 PWs) bands (ev): -68.9921 -68.9921 -40.3611 -40.3611 -30.6574 -30.6574 -30.5899 -30.5899 -11.9988 -11.9988 -10.9418 -10.9418 -10.5297 -10.5297 -1.1165 -1.1165 -0.3992 -0.3992 0.6640 0.6640 2.3760 2.3760 2.5600 2.5600 3.4991 3.4991 3.9081 3.9081 4.0004 4.0004 5.6174 5.6174 9.2515 9.2515 9.7869 9.7869 10.8458 10.8458 12.6137 12.6137 k = 0.3780 0.5000-0.0000 ( 2694 PWs) bands (ev): -68.9920 -68.9920 -40.3613 -40.3613 -30.6587 -30.6587 -30.5904 -30.5904 -11.9959 -11.9959 -10.9109 -10.9109 -10.5175 -10.5175 -1.1214 -1.1214 -0.4995 -0.4995 0.6305 0.6305 2.3751 2.3751 2.5376 2.5376 3.4895 3.4895 3.9103 3.9103 3.9897 3.9897 5.6447 5.6447 9.3217 9.3217 9.7953 9.7953 10.8941 10.8941 12.6270 12.6270 k = 0.3902 0.5000-0.0000 ( 2684 PWs) bands (ev): -68.9920 -68.9920 -40.3615 -40.3615 -30.6598 -30.6598 -30.5908 -30.5908 -11.9933 -11.9933 -10.8834 -10.8834 -10.5043 -10.5043 -1.1277 -1.1277 -0.5902 -0.5902 0.6001 0.6001 2.3736 2.3736 2.5176 2.5176 3.4812 3.4812 3.9121 3.9121 3.9801 3.9801 5.6693 5.6693 9.3846 9.3846 9.8050 9.8050 10.9398 10.9398 12.6389 12.6389 k = 0.4024 0.5000-0.0000 ( 2684 PWs) bands (ev): -68.9920 -68.9920 -40.3616 -40.3616 -30.6609 -30.6609 -30.5912 -30.5912 -11.9911 -11.9911 -10.8596 -10.8596 -10.4906 -10.4906 -1.1357 -1.1357 -0.6705 -0.6705 0.5728 0.5728 2.3714 2.3714 2.5003 2.5003 3.4740 3.4740 3.9134 3.9134 3.9719 3.9719 5.6911 5.6911 9.4394 9.4394 9.8161 9.8161 10.9823 10.9823 12.6493 12.6493 k = 0.4146 0.5000-0.0000 ( 2684 PWs) bands (ev): -68.9920 -68.9920 -40.3618 -40.3618 -30.6619 -30.6619 -30.5915 -30.5915 -11.9891 -11.9891 -10.8394 -10.8394 -10.4768 -10.4768 -1.1459 -1.1459 -0.7396 -0.7396 0.5487 0.5487 2.3686 2.3686 2.4857 2.4857 3.4679 3.4679 3.9140 3.9140 3.9650 3.9650 5.7102 5.7102 9.4859 9.4859 9.8287 9.8287 11.0212 11.0212 12.6583 12.6583 k = 0.4268 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3619 -40.3619 -30.6628 -30.6628 -30.5918 -30.5918 -11.9875 -11.9875 -10.8226 -10.8226 -10.4632 -10.4632 -1.1581 -1.1581 -0.7970 -0.7970 0.5277 0.5277 2.3651 2.3651 2.4738 2.4738 3.4628 3.4628 3.9141 3.9141 3.9594 3.9594 5.7266 5.7266 9.5240 9.5240 9.8425 9.8425 11.0559 11.0559 12.6661 12.6661 k = 0.4390 0.5000-0.0000 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3620 -40.3620 -30.6635 -30.6635 -30.5921 -30.5921 -11.9861 -11.9861 -10.8090 -10.8090 -10.4505 -10.4505 -1.1721 -1.1721 -0.8425 -0.8425 0.5100 0.5100 2.3613 2.3613 2.4645 2.4645 3.4585 3.4585 3.9137 3.9137 3.9552 3.9552 5.7404 5.7404 9.5541 9.5541 9.8568 9.8568 11.0861 11.0861 12.6726 12.6726 k = 0.4512 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3621 -40.3621 -30.6641 -30.6641 -30.5923 -30.5923 -11.9850 -11.9850 -10.7983 -10.7983 -10.4392 -10.4392 -1.1870 -1.1870 -0.8770 -0.8770 0.4954 0.4954 2.3574 2.3574 2.4576 2.4576 3.4551 3.4551 3.9130 3.9130 3.9521 3.9521 5.7516 5.7516 9.5769 9.5769 9.8706 9.8706 11.1113 11.1113 12.6778 12.6778 k = 0.4634 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3622 -40.3622 -30.6646 -30.6646 -30.5924 -30.5924 -11.9841 -11.9841 -10.7904 -10.7904 -10.4299 -10.4299 -1.2011 -1.2011 -0.9016 -0.9016 0.4841 0.4841 2.3539 2.3539 2.4527 2.4527 3.4525 3.4525 3.9120 3.9120 3.9500 3.9500 5.7603 5.7603 9.5934 9.5934 9.8829 9.8829 11.1313 11.1313 12.6819 12.6819 k = 0.4756 0.5000-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6650 -30.6650 -30.5925 -30.5925 -11.9835 -11.9835 -10.7848 -10.7848 -10.4229 -10.4229 -1.2127 -1.2127 -0.9178 -0.9178 0.4760 0.4760 2.3510 2.3510 2.4494 2.4494 3.4507 3.4507 3.9112 3.9112 3.9488 3.9488 5.7665 5.7665 9.6044 9.6044 9.8926 9.8926 11.1458 11.1458 12.6847 12.6847 k = 0.4878 0.5000-0.0000 ( 2686 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5925 -30.5925 -11.9831 -11.9831 -10.7816 -10.7816 -10.4186 -10.4186 -1.2203 -1.2203 -0.9269 -0.9269 0.4711 0.4711 2.3492 2.3492 2.4476 2.4476 3.4496 3.4496 3.9106 3.9106 3.9481 3.9481 5.7703 5.7703 9.6107 9.6107 9.8987 9.8987 11.1546 11.1546 12.6865 12.6865 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5926 -30.5926 -11.9830 -11.9830 -10.7805 -10.7805 -10.4171 -10.4171 -1.2229 -1.2229 -0.9298 -0.9298 0.4695 0.4695 2.3486 2.3486 2.4470 2.4470 3.4493 3.4493 3.9104 3.9104 3.9479 3.9479 5.7715 5.7715 9.6128 9.6128 9.9008 9.9008 11.1575 11.1575 12.6870 12.6870 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5926 -30.5926 -11.9830 -11.9830 -10.7805 -10.7805 -10.4171 -10.4171 -1.2229 -1.2229 -0.9298 -0.9298 0.4695 0.4695 2.3486 2.3486 2.4470 2.4470 3.4493 3.4493 3.9104 3.9104 3.9479 3.9479 5.7715 5.7715 9.6128 9.6128 9.9008 9.9008 11.1575 11.1575 12.6870 12.6870 k = 0.4914 0.4914-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5926 -30.5926 -11.9831 -11.9831 -10.7816 -10.7816 -10.4186 -10.4186 -1.2203 -1.2203 -0.9269 -0.9269 0.4711 0.4711 2.3492 2.3492 2.4476 2.4476 3.4496 3.4496 3.9106 3.9106 3.9481 3.9481 5.7702 5.7702 9.6108 9.6108 9.8987 9.8987 11.1546 11.1546 12.6865 12.6865 k = 0.4828 0.4828-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6650 -30.6650 -30.5925 -30.5925 -11.9835 -11.9835 -10.7848 -10.7848 -10.4230 -10.4230 -1.2122 -1.2122 -0.9182 -0.9182 0.4760 0.4760 2.3511 2.3511 2.4494 2.4494 3.4507 3.4507 3.9112 3.9112 3.9487 3.9487 5.7666 5.7666 9.6046 9.6046 9.8924 9.8924 11.1458 11.1458 12.6848 12.6848 k = 0.4741 0.4741-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3622 -40.3622 -30.6646 -30.6646 -30.5924 -30.5924 -11.9841 -11.9841 -10.7901 -10.7901 -10.4303 -10.4303 -1.1989 -1.1989 -0.9037 -0.9037 0.4841 0.4841 2.3542 2.3542 2.4524 2.4524 3.4525 3.4525 3.9123 3.9123 3.9498 3.9498 5.7604 5.7604 9.5945 9.5945 9.8818 9.8818 11.1312 11.1312 12.6819 12.6819 k = 0.4655 0.4655-0.0000 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3621 -40.3621 -30.6641 -30.6641 -30.5923 -30.5923 -11.9850 -11.9850 -10.7975 -10.7975 -10.4404 -10.4404 -1.1803 -1.1803 -0.8835 -0.8835 0.4954 0.4954 2.3584 2.3584 2.4567 2.4567 3.4551 3.4551 3.9138 3.9138 3.9513 3.9513 5.7519 5.7519 9.5803 9.5803 9.8671 9.8671 11.1108 11.1108 12.6779 12.6779 k = 0.4569 0.4569-0.0000 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3620 -40.3620 -30.6635 -30.6635 -30.5921 -30.5921 -11.9861 -11.9861 -10.8070 -10.8070 -10.4532 -10.4532 -1.1564 -1.1564 -0.8575 -0.8575 0.5100 0.5100 2.3636 2.3636 2.4625 2.4625 3.4583 3.4583 3.9158 3.9158 3.9532 3.9532 5.7410 5.7410 9.5621 9.5621 9.8482 9.8482 11.0848 11.0848 12.6727 12.6727 k = 0.4483 0.4483-0.0000 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3619 -40.3619 -30.6627 -30.6627 -30.5919 -30.5919 -11.9875 -11.9875 -10.8185 -10.8185 -10.4687 -10.4687 -1.1275 -1.1275 -0.8260 -0.8260 0.5279 0.5279 2.3697 2.3697 2.4697 2.4697 3.4624 3.4624 3.9181 3.9181 3.9556 3.9556 5.7279 5.7279 9.5399 9.5399 9.8253 9.8253 11.0533 11.0533 12.6664 12.6664 k = 0.4397 0.4397-0.0000 ( 2684 PWs) bands (ev): -68.9920 -68.9920 -40.3618 -40.3618 -30.6618 -30.6618 -30.5916 -30.5916 -11.9891 -11.9891 -10.8319 -10.8319 -10.4868 -10.4868 -1.0936 -1.0936 -0.7890 -0.7890 0.5490 0.5490 2.3766 2.3766 2.4785 2.4785 3.4671 3.4671 3.9209 3.9209 3.9583 3.9583 5.7124 5.7124 9.5138 9.5138 9.7985 9.7985 11.0164 11.0164 12.6589 12.6589 k = 0.4310 0.4310-0.0000 ( 2682 PWs) bands (ev): -68.9920 -68.9920 -40.3616 -40.3616 -30.6607 -30.6607 -30.5913 -30.5913 -11.9910 -11.9910 -10.8473 -10.8473 -10.5074 -10.5074 -1.0548 -1.0548 -0.7466 -0.7466 0.5734 0.5734 2.3842 2.3842 2.4891 2.4891 3.4727 3.4727 3.9241 3.9241 3.9615 3.9615 5.6949 5.6949 9.4839 9.4839 9.7678 9.7678 10.9743 10.9743 12.6502 12.6502 k = 0.4224 0.4224-0.0000 ( 2690 PWs) bands (ev): -68.9920 -68.9920 -40.3615 -40.3615 -30.6595 -30.6595 -30.5910 -30.5910 -11.9932 -11.9932 -10.8645 -10.8645 -10.5302 -10.5302 -1.0113 -1.0113 -0.6990 -0.6990 0.6010 0.6010 2.3922 2.3922 2.5016 2.5016 3.4790 3.4790 3.9277 3.9277 3.9652 3.9652 5.6752 5.6752 9.4502 9.4502 9.7334 9.7334 10.9271 10.9271 12.6404 12.6404 k = 0.4138 0.4138-0.0000 ( 2694 PWs) bands (ev): -68.9920 -68.9920 -40.3613 -40.3613 -30.6582 -30.6582 -30.5906 -30.5906 -11.9957 -11.9957 -10.8835 -10.8835 -10.5552 -10.5552 -0.9632 -0.9632 -0.6462 -0.6462 0.6319 0.6319 2.4005 2.4005 2.5161 2.5161 3.4862 3.4862 3.9317 3.9317 3.9692 3.9692 5.6536 5.6536 9.4127 9.4127 9.6953 9.6953 10.8750 10.8750 12.6294 12.6294 k = 0.4052 0.4052-0.0000 ( 2692 PWs) bands (ev): -68.9921 -68.9921 -40.3611 -40.3611 -30.6568 -30.6568 -30.5902 -30.5902 -11.9985 -11.9985 -10.9042 -10.9042 -10.5822 -10.5822 -0.9106 -0.9106 -0.5885 -0.5885 0.6660 0.6660 2.4091 2.4091 2.5326 2.5326 3.4941 3.4941 3.9362 3.9362 3.9737 3.9737 5.6302 5.6302 9.3717 9.3717 9.6537 9.6537 10.8183 10.8183 12.6172 12.6172 k = 0.3966 0.3966-0.0000 ( 2692 PWs) bands (ev): -68.9921 -68.9921 -40.3608 -40.3608 -30.6552 -30.6552 -30.5898 -30.5898 -12.0016 -12.0016 -10.9264 -10.9264 -10.6109 -10.6109 -0.8538 -0.8538 -0.5261 -0.5261 0.7034 0.7034 2.4180 2.4180 2.5512 2.5512 3.5029 3.5029 3.9410 3.9410 3.9786 3.9786 5.6050 5.6050 9.3271 9.3271 9.6087 9.6087 10.7571 10.7571 12.6038 12.6038 k = 0.3879 0.3879-0.0000 ( 2690 PWs) bands (ev): -68.9921 -68.9921 -40.3606 -40.3606 -30.6535 -30.6535 -30.5893 -30.5893 -12.0050 -12.0050 -10.9502 -10.9502 -10.6414 -10.6414 -0.7928 -0.7928 -0.4591 -0.4591 0.7442 0.7442 2.4269 2.4269 2.5720 2.5720 3.5126 3.5126 3.9462 3.9462 3.9840 3.9840 5.5783 5.5783 9.2791 9.2791 9.5605 9.5605 10.6917 10.6917 12.5892 12.5892 k = 0.3793 0.3793-0.0000 ( 2692 PWs) bands (ev): -68.9921 -68.9921 -40.3603 -40.3603 -30.6518 -30.6518 -30.5888 -30.5888 -12.0089 -12.0089 -10.9754 -10.9754 -10.6733 -10.6733 -0.7280 -0.7280 -0.3877 -0.3877 0.7882 0.7882 2.4360 2.4360 2.5949 2.5949 3.5232 3.5232 3.9518 3.9518 3.9897 3.9897 5.5500 5.5500 9.2278 9.2278 9.5092 9.5092 10.6223 10.6223 12.5735 12.5735 k = 0.3707 0.3707-0.0000 ( 2686 PWs) bands (ev): -68.9921 -68.9921 -40.3601 -40.3601 -30.6499 -30.6499 -30.5883 -30.5883 -12.0130 -12.0130 -11.0019 -11.0019 -10.7064 -10.7064 -0.6595 -0.6595 -0.3123 -0.3123 0.8355 0.8355 2.4453 2.4453 2.6198 2.6198 3.5347 3.5347 3.9578 3.9578 3.9960 3.9960 5.5205 5.5205 9.1734 9.1734 9.4549 9.4549 10.5491 10.5491 12.5565 12.5565 k = 0.3621 0.3621-0.0000 ( 2682 PWs) bands (ev): -68.9922 -68.9922 -40.3598 -40.3598 -30.6479 -30.6479 -30.5877 -30.5877 -12.0176 -12.0176 -11.0296 -11.0296 -10.7407 -10.7407 -0.5874 -0.5874 -0.2329 -0.2329 0.8862 0.8862 2.4548 2.4548 2.6468 2.6468 3.5471 3.5471 3.9642 3.9642 4.0027 4.0027 5.4897 5.4897 9.1159 9.1159 9.3977 9.3977 10.4723 10.4723 12.5383 12.5383 k = 0.3534 0.3534-0.0000 ( 2682 PWs) bands (ev): -68.9922 -68.9922 -40.3595 -40.3595 -30.6458 -30.6458 -30.5872 -30.5872 -12.0226 -12.0226 -11.0583 -11.0583 -10.7758 -10.7758 -0.5121 -0.5121 -0.1499 -0.1499 0.9402 0.9402 2.4644 2.4644 2.6757 2.6757 3.5605 3.5605 3.9709 3.9709 4.0099 4.0099 5.4579 5.4579 9.0555 9.0555 9.3378 9.3378 10.3922 10.3922 12.5188 12.5188 k = 0.3448 0.3448-0.0000 ( 2682 PWs) bands (ev): -68.9922 -68.9922 -40.3591 -40.3591 -30.6436 -30.6436 -30.5866 -30.5866 -12.0281 -12.0281 -11.0880 -11.0880 -10.8117 -10.8117 -0.4337 -0.4337 -0.0635 -0.0635 0.9976 0.9976 2.4742 2.4742 2.7066 2.7066 3.5749 3.5749 3.9779 3.9779 4.0176 4.0176 5.4252 5.4252 8.9924 8.9924 9.2754 9.2754 10.3090 10.3090 12.4982 12.4982 k = 0.3362 0.3362-0.0000 ( 2682 PWs) bands (ev): -68.9922 -68.9922 -40.3588 -40.3588 -30.6413 -30.6413 -30.5859 -30.5859 -12.0341 -12.0341 -11.1184 -11.1184 -10.8482 -10.8482 -0.3524 -0.3524 0.0260 0.0260 1.0584 1.0584 2.4842 2.4842 2.7393 2.7393 3.5903 3.5903 3.9852 3.9852 4.0258 4.0258 5.3918 5.3918 8.9266 8.9266 9.2104 9.2104 10.2228 10.2228 12.4763 12.4763 k = 0.3276 0.3276-0.0000 ( 2682 PWs) bands (ev): -68.9922 -68.9922 -40.3585 -40.3585 -30.6390 -30.6390 -30.5853 -30.5853 -12.0406 -12.0406 -11.1495 -11.1495 -10.8851 -10.8851 -0.2686 -0.2686 0.1183 0.1183 1.1226 1.1226 2.4944 2.4944 2.7739 2.7739 3.6067 3.6067 3.9928 3.9928 4.0345 4.0345 5.3577 5.3577 8.8585 8.8585 9.1431 9.1431 10.1339 10.1339 12.4532 12.4532 k = 0.3190 0.3190-0.0000 ( 2682 PWs) bands (ev): -68.9923 -68.9923 -40.3581 -40.3581 -30.6366 -30.6366 -30.5846 -30.5846 -12.0477 -12.0477 -11.1811 -11.1811 -10.9222 -10.9222 -0.1824 -0.1824 0.2132 0.2132 1.1903 1.1903 2.5048 2.5048 2.8103 2.8103 3.6243 3.6243 4.0006 4.0006 4.0438 4.0438 5.3232 5.3232 8.7881 8.7881 9.0736 9.0736 10.0425 10.0425 12.4288 12.4288 k = 0.3103 0.3103-0.0000 ( 2688 PWs) bands (ev): -68.9923 -68.9923 -40.3578 -40.3578 -30.6341 -30.6341 -30.5840 -30.5840 -12.0554 -12.0554 -11.2130 -11.2130 -10.9594 -10.9594 -0.0942 -0.0942 0.3104 0.3104 1.2614 1.2614 2.5155 2.5155 2.8485 2.8485 3.6429 3.6429 4.0087 4.0087 4.0537 4.0537 5.2884 5.2884 8.7155 8.7155 9.0020 9.0020 9.9488 9.9488 12.4033 12.4033 k = 0.3017 0.3017-0.0000 ( 2684 PWs) bands (ev): -68.9923 -68.9923 -40.3574 -40.3574 -30.6316 -30.6316 -30.5832 -30.5832 -12.0637 -12.0637 -11.2451 -11.2451 -10.9966 -10.9966 -0.0041 -0.0041 0.4095 0.4095 1.3360 1.3360 2.5263 2.5263 2.8883 2.8883 3.6627 3.6627 4.0171 4.0171 4.0641 4.0641 5.2535 5.2535 8.6411 8.6411 8.9285 8.9285 9.8530 9.8530 12.3765 12.3765 k = 0.2931 0.2931-0.0000 ( 2692 PWs) bands (ev): -68.9924 -68.9924 -40.3571 -40.3571 -30.6290 -30.6290 -30.5825 -30.5825 -12.0728 -12.0728 -11.2772 -11.2772 -11.0336 -11.0336 0.0874 0.0874 0.5104 0.5104 1.4141 1.4141 2.5375 2.5375 2.9299 2.9299 3.6836 3.6836 4.0256 4.0256 4.0752 4.0752 5.2186 5.2186 8.5648 8.5648 8.8531 8.8531 9.7551 9.7551 12.3485 12.3485 k = 0.2845 0.2845-0.0000 ( 2694 PWs) bands (ev): -68.9924 -68.9924 -40.3567 -40.3567 -30.6264 -30.6264 -30.5818 -30.5818 -12.0826 -12.0826 -11.3090 -11.3090 -11.0704 -11.0704 0.1802 0.1802 0.6128 0.6128 1.4957 1.4957 2.5488 2.5488 2.9731 2.9731 3.7056 3.7056 4.0345 4.0345 4.0869 4.0869 5.1839 5.1839 8.4870 8.4870 8.7759 8.7759 9.6555 9.6555 12.3193 12.3193 k = 0.2759 0.2759-0.0000 ( 2688 PWs) bands (ev): -68.9924 -68.9924 -40.3563 -40.3563 -30.6237 -30.6237 -30.5811 -30.5811 -12.0932 -12.0932 -11.3405 -11.3405 -11.1068 -11.1068 0.2738 0.2738 0.7164 0.7164 1.5808 1.5808 2.5605 2.5605 3.0179 3.0179 3.7289 3.7289 4.0435 4.0435 4.0993 4.0993 5.1494 5.1494 8.4077 8.4077 8.6972 8.6972 9.5543 9.5543 12.2889 12.2889 k = 0.2672 0.2672-0.0000 ( 2684 PWs) bands (ev): -68.9924 -68.9924 -40.3559 -40.3559 -30.6210 -30.6210 -30.5803 -30.5803 -12.1046 -12.1046 -11.3714 -11.3714 -11.1427 -11.1427 0.3680 0.3680 0.8209 0.8209 1.6693 1.6693 2.5723 2.5723 3.0643 3.0643 3.7534 3.7534 4.0529 4.0529 4.1123 4.1123 5.1155 5.1155 8.3271 8.3271 8.6169 8.6169 9.4515 9.4515 12.2574 12.2574 k = 0.2586 0.2586-0.0000 ( 2684 PWs) bands (ev): -68.9925 -68.9925 -40.3555 -40.3555 -30.6183 -30.6183 -30.5796 -30.5796 -12.1170 -12.1170 -11.4016 -11.4016 -11.1781 -11.1781 0.4623 0.4623 0.9260 0.9260 1.7610 1.7610 2.5845 2.5845 3.1123 3.1123 3.7791 3.7791 4.0625 4.0625 4.1260 4.1260 5.0821 5.0821 8.2454 8.2454 8.5353 8.5353 9.3475 9.3475 12.2248 12.2248 k = 0.2500 0.2500-0.0000 ( 2684 PWs) bands (ev): -68.9925 -68.9925 -40.3551 -40.3551 -30.6156 -30.6156 -30.5788 -30.5788 -12.1302 -12.1302 -11.4308 -11.4308 -11.2129 -11.2129 0.5566 0.5566 1.0316 1.0316 1.8561 1.8561 2.5971 2.5971 3.1617 3.1617 3.8060 3.8060 4.0724 4.0724 4.1404 4.1404 5.0494 5.0494 8.1628 8.1628 8.4524 8.4524 9.2422 9.2422 12.1911 12.1911 k = 0.2414 0.2414-0.0000 ( 2688 PWs) bands (ev): -68.9925 -68.9925 -40.3548 -40.3548 -30.6129 -30.6129 -30.5781 -30.5781 -12.1443 -12.1443 -11.4590 -11.4590 -11.2470 -11.2470 0.6503 0.6503 1.1373 1.1373 1.9542 1.9542 2.6100 2.6100 3.2125 3.2125 3.8341 3.8341 4.0828 4.0828 4.1554 4.1554 5.0175 5.0175 8.0793 8.0793 8.3683 8.3683 9.1359 9.1359 12.1563 12.1563 k = 0.2328 0.2328-0.0000 ( 2690 PWs) bands (ev): -68.9926 -68.9926 -40.3544 -40.3544 -30.6102 -30.6102 -30.5773 -30.5773 -12.1594 -12.1594 -11.4860 -11.4860 -11.2804 -11.2804 0.7432 0.7432 1.2431 1.2431 2.0552 2.0552 2.6234 2.6234 3.2646 3.2646 3.8635 3.8635 4.0936 4.0936 4.1712 4.1712 4.9866 4.9866 7.9952 7.9952 8.2832 8.2832 9.0287 9.0287 12.1205 12.1205 k = 0.2241 0.2241-0.0000 ( 2694 PWs) bands (ev): -68.9926 -68.9926 -40.3540 -40.3540 -30.6075 -30.6075 -30.5766 -30.5766 -12.1754 -12.1754 -11.5117 -11.5117 -11.3130 -11.3130 0.8348 0.8348 1.3485 1.3485 2.1588 2.1588 2.6374 2.6374 3.3181 3.3181 3.8940 3.8940 4.1049 4.1049 4.1876 4.1876 4.9568 4.9568 7.9107 7.9107 8.1972 8.1972 8.9207 8.9207 12.0837 12.0837 k = 0.2155 0.2155-0.0000 ( 2690 PWs) bands (ev): -68.9926 -68.9926 -40.3536 -40.3536 -30.6048 -30.6048 -30.5758 -30.5758 -12.1922 -12.1922 -11.5359 -11.5359 -11.3447 -11.3447 0.9250 0.9250 1.4535 1.4535 2.2645 2.2645 2.6521 2.6521 3.3728 3.3728 3.9258 3.9258 4.1169 4.1169 4.2048 4.2048 4.9281 4.9281 7.8257 7.8257 8.1104 8.1104 8.8122 8.8122 12.0461 12.0461 k = 0.2069 0.2069-0.0000 ( 2690 PWs) bands (ev): -68.9926 -68.9926 -40.3532 -40.3532 -30.6021 -30.6021 -30.5751 -30.5751 -12.2098 -12.2098 -11.5587 -11.5587 -11.3756 -11.3756 1.0132 1.0132 1.5576 1.5576 2.3718 2.3718 2.6681 2.6681 3.4288 3.4288 3.9588 3.9588 4.1296 4.1296 4.2226 4.2226 4.9007 4.9007 7.7406 7.7406 8.0229 8.0229 8.7031 8.7031 12.0075 12.0075 k = 0.1983 0.1983-0.0000 ( 2694 PWs) bands (ev): -68.9927 -68.9927 -40.3529 -40.3529 -30.5995 -30.5995 -30.5744 -30.5744 -12.2281 -12.2281 -11.5800 -11.5800 -11.4055 -11.4055 1.0991 1.0991 1.6607 1.6607 2.4791 2.4791 2.6865 2.6865 3.4859 3.4859 3.9929 3.9929 4.1432 4.1432 4.2412 4.2412 4.8746 4.8746 7.6554 7.6554 7.9348 7.9348 8.5937 8.5937 11.9683 11.9683 k = 0.1897 0.1897-0.0000 ( 2698 PWs) bands (ev): -68.9927 -68.9927 -40.3525 -40.3525 -30.5970 -30.5970 -30.5737 -30.5737 -12.2471 -12.2471 -11.5998 -11.5998 -11.4345 -11.4345 1.1825 1.1825 1.7624 1.7624 2.5819 2.5819 2.7117 2.7117 3.5439 3.5439 4.0281 4.0281 4.1578 4.1578 4.2605 4.2605 4.8498 4.8498 7.5704 7.5704 7.8462 7.8462 8.4841 8.4841 11.9283 11.9283 k = 0.1810 0.1810-0.0000 ( 2698 PWs) bands (ev): -68.9927 -68.9927 -40.3521 -40.3521 -30.5944 -30.5944 -30.5730 -30.5730 -12.2665 -12.2665 -11.6181 -11.6181 -11.4625 -11.4625 1.2631 1.2631 1.8623 1.8623 2.6615 2.6615 2.7620 2.7620 3.6030 3.6030 4.0643 4.0643 4.1737 4.1737 4.2805 4.2805 4.8265 4.8265 7.4856 7.4856 7.7573 7.7573 8.3746 8.3746 11.8877 11.8877 k = 0.1724 0.1724-0.0000 ( 2698 PWs) bands (ev): -68.9928 -68.9928 -40.3518 -40.3518 -30.5920 -30.5920 -30.5723 -30.5723 -12.2862 -12.2862 -11.6349 -11.6349 -11.4894 -11.4894 1.3404 1.3404 1.9601 1.9601 2.7013 2.7013 2.8538 2.8538 3.6629 3.6629 4.1016 4.1016 4.1908 4.1908 4.3012 4.3012 4.8047 4.8047 7.4012 7.4012 7.6682 7.6682 8.2652 8.2652 11.8467 11.8467 k = 0.1638 0.1638-0.0000 ( 2698 PWs) bands (ev): -68.9928 -68.9928 -40.3515 -40.3515 -30.5896 -30.5896 -30.5717 -30.5717 -12.3061 -12.3061 -11.6504 -11.6504 -11.5152 -11.5152 1.4144 1.4144 2.0554 2.0554 2.7251 2.7251 2.9629 2.9629 3.7235 3.7235 4.1397 4.1397 4.2095 4.2095 4.3226 4.3226 4.7843 4.7843 7.3174 7.3174 7.5789 7.5789 8.1563 8.1563 11.8052 11.8052 k = 0.1552 0.1552-0.0000 ( 2698 PWs) bands (ev): -68.9928 -68.9928 -40.3511 -40.3511 -30.5873 -30.5873 -30.5710 -30.5710 -12.3261 -12.3261 -11.6645 -11.6645 -11.5399 -11.5399 1.4846 1.4846 2.1477 2.1477 2.7451 2.7451 3.0768 3.0768 3.7847 3.7847 4.1786 4.1786 4.2300 4.2300 4.3447 4.3447 4.7654 4.7654 7.2343 7.2343 7.4897 7.4897 8.0480 8.0480 11.7636 11.7636 k = 0.1466 0.1466-0.0000 ( 2694 PWs) bands (ev): -68.9928 -68.9928 -40.3508 -40.3508 -30.5850 -30.5850 -30.5704 -30.5704 -12.3460 -12.3460 -11.6773 -11.6773 -11.5634 -11.5634 1.5510 1.5510 2.2366 2.2366 2.7641 2.7641 3.1923 3.1923 3.8463 3.8463 4.2179 4.2179 4.2524 4.2524 4.3674 4.3674 4.7480 4.7480 7.1521 7.1521 7.4005 7.4005 7.9407 7.9407 11.7218 11.7218 k = 0.1379 0.1379-0.0000 ( 2692 PWs) bands (ev): -68.9929 -68.9929 -40.3505 -40.3505 -30.5828 -30.5828 -30.5698 -30.5698 -12.3655 -12.3655 -11.6890 -11.6890 -11.5858 -11.5858 1.6132 1.6132 2.3217 2.3217 2.7828 2.7828 3.3082 3.3082 3.9083 3.9083 4.2571 4.2571 4.2774 4.2774 4.3908 4.3908 4.7321 4.7321 7.0710 7.0710 7.3116 7.3116 7.8346 7.8346 11.6802 11.6802 k = 0.1293 0.1293-0.0000 ( 2692 PWs) bands (ev): -68.9929 -68.9929 -40.3502 -40.3502 -30.5808 -30.5808 -30.5692 -30.5692 -12.3847 -12.3847 -11.6995 -11.6995 -11.6069 -11.6069 1.6712 1.6712 2.4024 2.4024 2.8014 2.8014 3.4239 3.4239 3.9703 3.9703 4.2934 4.2934 4.3076 4.3076 4.4147 4.4147 4.7175 4.7175 6.9913 6.9913 7.2230 7.2230 7.7302 7.7302 11.6388 11.6388 k = 0.1207 0.1207-0.0000 ( 2688 PWs) bands (ev): -68.9929 -68.9929 -40.3499 -40.3499 -30.5788 -30.5788 -30.5687 -30.5687 -12.4032 -12.4032 -11.7090 -11.7090 -11.6268 -11.6268 1.7249 1.7249 2.4785 2.4785 2.8201 2.8201 3.5389 3.5389 4.0323 4.0323 4.3242 4.3242 4.3451 4.3451 4.4391 4.4391 4.7043 4.7043 6.9130 6.9130 7.1348 7.1348 7.6278 7.6278 11.5979 11.5979 k = 0.1121 0.1121-0.0000 ( 2680 PWs) bands (ev): -68.9929 -68.9929 -40.3496 -40.3496 -30.5770 -30.5770 -30.5682 -30.5682 -12.4211 -12.4211 -11.7175 -11.7175 -11.6455 -11.6455 1.7741 1.7741 2.5496 2.5496 2.8386 2.8386 3.6526 3.6526 4.0938 4.0938 4.3538 4.3538 4.3855 4.3855 4.4641 4.4641 4.6925 4.6925 6.8365 6.8365 7.0472 7.0472 7.5280 7.5280 11.5578 11.5578 k = 0.1034 0.1034-0.0000 ( 2686 PWs) bands (ev): -68.9929 -68.9929 -40.3494 -40.3494 -30.5752 -30.5752 -30.5677 -30.5677 -12.4381 -12.4381 -11.7252 -11.7252 -11.6629 -11.6629 1.8190 1.8190 2.6154 2.6154 2.8567 2.8567 3.7645 3.7645 4.1546 4.1546 4.3838 4.3838 4.4263 4.4263 4.4895 4.4895 4.6819 4.6819 6.7621 6.7621 6.9602 6.9602 7.4312 7.4312 11.5188 11.5188 k = 0.0948 0.0948-0.0000 ( 2687 PWs) bands (ev): -68.9929 -68.9929 -40.3492 -40.3492 -30.5736 -30.5736 -30.5672 -30.5672 -12.4541 -12.4541 -11.7320 -11.7320 -11.6789 -11.6789 1.8594 1.8594 2.6758 2.6758 2.8744 2.8744 3.8743 3.8743 4.2144 4.2144 4.4141 4.4141 4.4669 4.4669 4.5153 4.5153 4.6724 4.6724 6.6901 6.6901 6.8742 6.8742 7.3382 7.3382 11.4810 11.4810 k = 0.0862 0.0862-0.0000 ( 2691 PWs) bands (ev): -68.9930 -68.9930 -40.3490 -40.3490 -30.5721 -30.5721 -30.5668 -30.5668 -12.4691 -12.4691 -11.7381 -11.7381 -11.6937 -11.6937 1.8956 1.8956 2.7306 2.7306 2.8914 2.8914 3.9811 3.9811 4.2728 4.2728 4.4442 4.4442 4.5067 4.5067 4.5417 4.5417 4.6642 4.6642 6.6208 6.6208 6.7893 6.7893 7.2495 7.2495 11.4450 11.4450 k = 0.0776 0.0776-0.0000 ( 2691 PWs) bands (ev): -68.9930 -68.9930 -40.3488 -40.3488 -30.5708 -30.5708 -30.5665 -30.5665 -12.4829 -12.4829 -11.7434 -11.7434 -11.7071 -11.7071 1.9277 1.9277 2.7798 2.7798 2.9075 2.9075 4.0843 4.0843 4.3291 4.3291 4.4734 4.4734 4.5449 4.5449 4.5686 4.5686 4.6571 4.6571 6.5547 6.5547 6.7060 6.7060 7.1661 7.1661 11.4109 11.4109 k = 0.0690 0.0690-0.0000 ( 2695 PWs) bands (ev): -68.9930 -68.9930 -40.3486 -40.3486 -30.5695 -30.5695 -30.5661 -30.5661 -12.4955 -12.4955 -11.7481 -11.7481 -11.7191 -11.7191 1.9557 1.9557 2.8234 2.8234 2.9224 2.9224 4.1830 4.1830 4.3829 4.3829 4.5010 4.5010 4.5804 4.5804 4.5967 4.5967 4.6512 4.6512 6.4924 6.4924 6.6249 6.6249 7.0886 7.0886 11.3791 11.3791 k = 0.0603 0.0603-0.0000 ( 2693 PWs) bands (ev): -68.9930 -68.9930 -40.3484 -40.3484 -30.5684 -30.5684 -30.5658 -30.5658 -12.5068 -12.5068 -11.7521 -11.7521 -11.7297 -11.7297 1.9799 1.9799 2.8614 2.8614 2.9360 2.9360 4.2759 4.2759 4.4335 4.4335 4.5264 4.5264 4.6114 4.6114 4.6264 4.6264 4.6471 4.6471 6.4345 6.4345 6.5466 6.5466 7.0177 7.0177 11.3500 11.3500 k = 0.0517 0.0517-0.0000 ( 2701 PWs) bands (ev): -68.9930 -68.9930 -40.3483 -40.3483 -30.5675 -30.5675 -30.5656 -30.5656 -12.5167 -12.5167 -11.7556 -11.7556 -11.7390 -11.7390 2.0005 2.0005 2.8941 2.8941 2.9480 2.9480 4.3616 4.3616 4.4800 4.4800 4.5490 4.5490 4.6327 4.6327 4.6486 4.6486 4.6581 4.6581 6.3817 6.3817 6.4724 6.4724 6.9544 6.9544 11.3240 11.3240 k = 0.0431 0.0431-0.0000 ( 2701 PWs) bands (ev): -68.9930 -68.9930 -40.3482 -40.3482 -30.5667 -30.5667 -30.5653 -30.5653 -12.5252 -12.5252 -11.7584 -11.7584 -11.7468 -11.7468 2.0175 2.0175 2.9215 2.9215 2.9584 2.9584 4.4380 4.4380 4.5215 4.5215 4.5687 4.5687 4.6343 4.6343 4.6706 4.6706 4.6859 4.6859 6.3348 6.3348 6.4038 6.4038 6.8994 6.8994 11.3013 11.3013 k = 0.0345 0.0345-0.0000 ( 2701 PWs) bands (ev): -68.9930 -68.9930 -40.3481 -40.3481 -30.5660 -30.5660 -30.5651 -30.5651 -12.5322 -12.5322 -11.7607 -11.7607 -11.7533 -11.7533 2.0312 2.0312 2.9437 2.9437 2.9670 2.9670 4.5028 4.5028 4.5569 4.5569 4.5853 4.5853 4.6325 4.6325 4.6951 4.6951 4.7105 4.7105 6.2946 6.2946 6.3425 6.3425 6.8532 6.8532 11.2823 11.2823 k = 0.0259 0.0259-0.0000 ( 2707 PWs) bands (ev): -68.9930 -68.9930 -40.3480 -40.3480 -30.5655 -30.5655 -30.5650 -30.5650 -12.5376 -12.5376 -11.7625 -11.7625 -11.7583 -11.7583 2.0417 2.0417 2.9608 2.9608 2.9738 2.9738 4.5533 4.5533 4.5848 4.5848 4.5994 4.5994 4.6313 4.6313 4.7183 4.7183 4.7307 4.7307 6.2621 6.2621 6.2910 6.2910 6.8166 6.8166 11.2672 11.2672 k = 0.0172 0.0172-0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5651 -30.5651 -30.5649 -30.5649 -12.5416 -12.5416 -11.7638 -11.7638 -11.7619 -11.7619 2.0491 2.0491 2.9729 2.9729 2.9787 2.9787 4.5870 4.5870 4.6035 4.6035 4.6117 4.6117 4.6318 4.6318 4.7385 4.7385 4.7456 4.7456 6.2381 6.2381 6.2517 6.2517 6.7900 6.7900 11.2562 11.2562 k = 0.0086 0.0086-0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5649 -30.5649 -30.5649 -30.5649 -12.5439 -12.5439 -11.7645 -11.7645 -11.7641 -11.7641 2.0535 2.0535 2.9802 2.9802 2.9816 2.9816 4.6026 4.6026 4.6157 4.6157 4.6191 4.6191 4.6354 4.6354 4.7527 4.7527 4.7548 4.7548 6.2234 6.2234 6.2270 6.2270 6.7739 6.7739 11.2496 11.2500 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5648 -30.5648 -30.5648 -30.5648 -12.5447 -12.5447 -11.7648 -11.7648 -11.7648 -11.7648 2.0550 2.0550 2.9826 2.9826 2.9826 2.9826 4.6063 4.6063 4.6207 4.6207 4.6207 4.6207 4.6379 4.6379 4.7578 4.7578 4.7578 4.7578 6.2185 6.2185 6.2185 6.2185 6.7685 6.7685 11.2474 11.2474 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5648 -30.5648 -30.5648 -30.5648 -12.5447 -12.5447 -11.7648 -11.7648 -11.7648 -11.7648 2.0550 2.0550 2.9826 2.9826 2.9826 2.9826 4.6063 4.6063 4.6207 4.6207 4.6207 4.6207 4.6379 4.6379 4.7578 4.7578 4.7578 4.7578 6.2185 6.2185 6.2185 6.2185 6.7685 6.7685 11.2474 11.2474 k = 0.0070 0.0070 0.0070 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5649 -30.5649 -30.5649 -30.5649 -12.5439 -12.5439 -11.7644 -11.7644 -11.7642 -11.7642 2.0535 2.0535 2.9807 2.9807 2.9811 2.9811 4.6027 4.6027 4.6154 4.6154 4.6192 4.6192 4.6355 4.6355 4.7531 4.7531 4.7543 4.7543 6.2246 6.2246 6.2259 6.2259 6.7739 6.7739 11.2518 11.2519 k = 0.0141 0.0141 0.0141 ( 2721 PWs) bands (ev): -68.9931 -68.9931 -40.3480 -40.3480 -30.5650 -30.5650 -30.5650 -30.5650 -12.5416 -12.5416 -11.7631 -11.7631 -11.7626 -11.7626 2.0491 2.0491 2.9750 2.9750 2.9766 2.9766 4.5899 4.5899 4.5990 4.5990 4.6127 4.6127 4.6324 4.6324 4.7393 4.7393 4.7446 4.7446 6.2426 6.2426 6.2475 6.2475 6.7900 6.7900 11.2645 11.2653 k = 0.0211 0.0211 0.0211 ( 2710 PWs) bands (ev): -68.9930 -68.9930 -40.3480 -40.3480 -30.5653 -30.5653 -30.5652 -30.5652 -12.5376 -12.5376 -11.7610 -11.7610 -11.7598 -11.7598 2.0418 2.0418 2.9654 2.9654 2.9691 2.9691 4.5640 4.5640 4.5710 4.5710 4.6007 4.6007 4.6329 4.6329 4.7177 4.7177 4.7306 4.7306 6.2716 6.2716 6.2824 6.2824 6.8161 6.8161 11.2861 11.2880 k = 0.0282 0.0282 0.0282 ( 2710 PWs) bands (ev): -68.9930 -68.9930 -40.3481 -40.3481 -30.5656 -30.5656 -30.5656 -30.5656 -12.5321 -12.5321 -11.7581 -11.7581 -11.7559 -11.7559 2.0315 2.0315 2.9521 2.9521 2.9584 2.9584 4.5257 4.5257 4.5311 4.5311 4.5834 4.5834 4.6357 4.6357 4.6909 4.6909 4.7144 4.7144 6.3106 6.3106 6.3289 6.3289 6.8518 6.8518 11.3152 11.3152 k = 0.0352 0.0352 0.0352 ( 2704 PWs) bands (ev): -68.9930 -68.9930 -40.3482 -40.3482 -30.5660 -30.5660 -30.5660 -30.5660 -12.5250 -12.5250 -11.7544 -11.7544 -11.7510 -11.7510 2.0183 2.0183 2.9350 2.9350 2.9444 2.9444 4.4774 4.4774 4.4801 4.4801 4.5577 4.5577 4.6399 4.6399 4.6631 4.6631 4.6972 4.6972 6.3582 6.3582 6.3853 6.3853 6.8960 6.8960 11.3528 11.3528 k = 0.0423 0.0423 0.0423 ( 2692 PWs) bands (ev): -68.9930 -68.9930 -40.3483 -40.3483 -30.5665 -30.5665 -30.5665 -30.5665 -12.5164 -12.5164 -11.7498 -11.7498 -11.7449 -11.7449 2.0021 2.0021 2.9141 2.9141 2.9270 2.9270 4.4196 4.4196 4.4208 4.4208 4.5205 4.5205 4.6380 4.6380 4.6453 4.6453 4.6796 4.6796 6.4132 6.4132 6.4499 6.4499 6.9479 6.9479 11.3984 11.3984 k = 0.0493 0.0493 0.0493 ( 2692 PWs) bands (ev): -68.9930 -68.9930 -40.3484 -40.3484 -30.5672 -30.5672 -30.5671 -30.5671 -12.5062 -12.5062 -11.7444 -11.7444 -11.7378 -11.7378 1.9829 1.9829 2.8895 2.8895 2.9060 2.9060 4.3512 4.3512 4.3574 4.3574 4.4715 4.4715 4.6174 4.6174 4.6517 4.6517 4.6619 4.6619 6.4742 6.4742 6.5211 6.5211 7.0066 7.0066 11.4515 11.4515 k = 0.0563 0.0563 0.0563 ( 2695 PWs) bands (ev): -68.9930 -68.9930 -40.3486 -40.3486 -30.5679 -30.5679 -30.5678 -30.5678 -12.4944 -12.4944 -11.7382 -11.7382 -11.7296 -11.7296 1.9608 1.9608 2.8613 2.8613 2.8812 2.8812 4.2765 4.2765 4.2882 4.2882 4.4129 4.4129 4.6001 4.6001 4.6443 4.6443 4.6591 4.6591 6.5403 6.5403 6.5978 6.5978 7.0710 7.0710 11.5119 11.5119 k = 0.0634 0.0634 0.0634 ( 2689 PWs) bands (ev): -68.9930 -68.9930 -40.3488 -40.3488 -30.5687 -30.5687 -30.5686 -30.5686 -12.4812 -12.4812 -11.7312 -11.7312 -11.7204 -11.7204 1.9358 1.9358 2.8295 2.8295 2.8526 2.8526 4.1967 4.1967 4.2145 4.2145 4.3469 4.3469 4.5850 4.5850 4.6271 4.6271 4.6675 4.6675 6.6105 6.6105 6.6788 6.6788 7.1406 7.1406 11.5793 11.5793 k = 0.0704 0.0704 0.0704 ( 2680 PWs) bands (ev): -68.9930 -68.9930 -40.3489 -40.3489 -30.5696 -30.5696 -30.5695 -30.5695 -12.4664 -12.4664 -11.7233 -11.7233 -11.7100 -11.7100 1.9079 1.9079 2.7941 2.7941 2.8199 2.8199 4.1130 4.1130 4.1369 4.1369 4.2752 4.2752 4.5714 4.5714 4.6106 4.6106 4.6769 4.6769 6.6840 6.6840 6.7633 6.7633 7.2145 7.2145 11.6533 11.6533 k = 0.0775 0.0775 0.0775 ( 2680 PWs) bands (ev): -68.9929 -68.9929 -40.3492 -40.3492 -30.5705 -30.5705 -30.5704 -30.5704 -12.4502 -12.4502 -11.7147 -11.7147 -11.6987 -11.6987 1.8770 1.8770 2.7554 2.7554 2.7831 2.7831 4.0261 4.0261 4.0561 4.0561 4.1989 4.1989 4.5593 4.5593 4.5953 4.5953 4.6872 4.6872 6.7604 6.7604 6.8506 6.8506 7.2920 7.2920 11.7335 11.7335 k = 0.0845 0.0845 0.0845 ( 2683 PWs) bands (ev): -68.9929 -68.9929 -40.3494 -40.3494 -30.5716 -30.5716 -30.5715 -30.5715 -12.4325 -12.4325 -11.7053 -11.7053 -11.6863 -11.6863 1.8433 1.8433 2.7133 2.7133 2.7420 2.7420 3.9366 3.9366 3.9727 3.9727 4.1187 4.1187 4.5486 4.5486 4.5816 4.5816 4.6985 4.6985 6.8390 6.8390 6.9402 6.9402 7.3727 7.3727 11.8197 11.8197 k = 0.0915 0.0915 0.0915 ( 2689 PWs) bands (ev): -68.9929 -68.9929 -40.3497 -40.3497 -30.5728 -30.5728 -30.5726 -30.5726 -12.4134 -12.4134 -11.6951 -11.6951 -11.6729 -11.6729 1.8069 1.8069 2.6680 2.6680 2.6966 2.6966 3.8451 3.8451 3.8873 3.8873 4.0353 4.0353 4.5395 4.5395 4.5697 4.5697 4.7107 4.7107 6.9194 6.9194 7.0315 7.0315 7.4561 7.4561 11.9114 11.9114 k = 0.0986 0.0986 0.0986 ( 2695 PWs) bands (ev): -68.9929 -68.9929 -40.3500 -40.3500 -30.5740 -30.5740 -30.5739 -30.5739 -12.3928 -12.3928 -11.6841 -11.6841 -11.6584 -11.6584 1.7677 1.7677 2.6197 2.6197 2.6470 2.6470 3.7521 3.7521 3.8001 3.8001 3.9492 3.9492 4.5321 4.5321 4.5599 4.5599 4.7237 4.7237 7.0014 7.0014 7.1242 7.1242 7.5417 7.5417 12.0083 12.0083 k = 0.1056 0.1056 0.1056 ( 2695 PWs) bands (ev): -68.9929 -68.9929 -40.3502 -40.3502 -30.5753 -30.5753 -30.5751 -30.5751 -12.3709 -12.3709 -11.6724 -11.6724 -11.6430 -11.6430 1.7259 1.7259 2.5685 2.5685 2.5930 2.5930 3.6580 3.6580 3.7116 3.7116 3.8608 3.8608 4.5267 4.5267 4.5526 4.5526 4.7377 4.7377 7.0848 7.0848 7.2181 7.2181 7.6293 7.6293 12.1100 12.1100 k = 0.1127 0.1127 0.1127 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3505 -40.3505 -30.5767 -30.5767 -30.5765 -30.5765 -12.3476 -12.3476 -11.6598 -11.6598 -11.6267 -11.6267 1.6815 1.6815 2.5147 2.5147 2.5350 2.5350 3.5630 3.5630 3.6221 3.6221 3.7703 3.7703 4.5234 4.5234 4.5478 4.5478 4.7526 4.7526 7.1692 7.1692 7.3128 7.3128 7.7185 7.7185 12.2161 12.2161 k = 0.1197 0.1197 0.1197 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3508 -40.3508 -30.5781 -30.5781 -30.5779 -30.5779 -12.3230 -12.3230 -11.6466 -11.6466 -11.6093 -11.6093 1.6346 1.6346 2.4583 2.4583 2.4729 2.4729 3.4676 3.4676 3.5318 3.5318 3.6782 3.6782 4.5222 4.5222 4.5457 4.5457 4.7682 4.7682 7.2545 7.2545 7.4081 7.4081 7.8090 7.8090 12.3264 12.3264 k = 0.1268 0.1268 0.1268 ( 2689 PWs) bands (ev): -68.9928 -68.9928 -40.3512 -40.3512 -30.5796 -30.5796 -30.5794 -30.5794 -12.2971 -12.2971 -11.6325 -11.6325 -11.5911 -11.5911 1.5853 1.5853 2.3997 2.3997 2.4069 2.4069 3.3720 3.3720 3.4409 3.4409 3.5846 3.5846 4.5233 4.5233 4.5463 4.5463 4.7847 4.7847 7.3405 7.3405 7.5039 7.5039 7.9006 7.9006 12.4405 12.4405 k = 0.1338 0.1338 0.1338 ( 2695 PWs) bands (ev): -68.9928 -68.9928 -40.3516 -40.3516 -30.5813 -30.5813 -30.5810 -30.5810 -12.2700 -12.2700 -11.6178 -11.6178 -11.5719 -11.5719 1.5337 1.5337 2.3372 2.3372 2.3390 2.3390 3.2765 3.2765 3.3496 3.3496 3.4898 3.4898 4.5266 4.5266 4.5496 4.5496 4.8019 4.8019 7.4272 7.4272 7.5999 7.5999 7.9931 7.9931 12.5580 12.5580 k = 0.1408 0.1408 0.1408 ( 2689 PWs) bands (ev): -68.9927 -68.9927 -40.3519 -40.3519 -30.5829 -30.5829 -30.5826 -30.5826 -12.2416 -12.2416 -11.6023 -11.6023 -11.5518 -11.5518 1.4800 1.4800 2.2641 2.2641 2.2764 2.2764 3.1812 3.1812 3.2582 3.2582 3.3941 3.3941 4.5323 4.5323 4.5556 4.5556 4.8199 4.8199 7.5145 7.5145 7.6961 7.6961 8.0864 8.0864 12.6787 12.6787 k = 0.1479 0.1479 0.1479 ( 2695 PWs) bands (ev): -68.9927 -68.9927 -40.3523 -40.3523 -30.5846 -30.5846 -30.5843 -30.5843 -12.2121 -12.2121 -11.5860 -11.5860 -11.5309 -11.5309 1.4242 1.4242 2.1877 2.1877 2.2121 2.2121 3.0865 3.0865 3.1668 3.1668 3.2976 3.2976 4.5403 4.5403 4.5642 4.5642 4.8386 4.8386 7.6022 7.6022 7.7924 7.7924 8.1802 8.1802 12.8023 12.8023 k = 0.1549 0.1549 0.1549 ( 2689 PWs) bands (ev): -68.9927 -68.9927 -40.3527 -40.3527 -30.5864 -30.5864 -30.5860 -30.5860 -12.1815 -12.1815 -11.5691 -11.5691 -11.5092 -11.5092 1.3665 1.3665 2.1083 2.1083 2.1464 2.1464 2.9926 2.9926 3.0755 3.0755 3.2008 3.2008 4.5506 4.5506 4.5753 4.5753 4.8581 4.8581 7.6903 7.6903 7.8885 7.8885 8.2745 8.2745 12.9285 12.9285 k = 0.1620 0.1620 0.1620 ( 2683 PWs) bands (ev): -68.9927 -68.9927 -40.3530 -40.3530 -30.5882 -30.5882 -30.5878 -30.5878 -12.1499 -12.1499 -11.5515 -11.5515 -11.4866 -11.4866 1.3069 1.3069 2.0261 2.0261 2.0794 2.0794 2.8995 2.8995 2.9844 2.9844 3.1036 3.1036 4.5631 4.5631 4.5888 4.5888 4.8782 4.8782 7.7788 7.7788 7.9845 7.9845 8.3690 8.3690 13.0570 13.0570 k = 0.1690 0.1690 0.1690 ( 2683 PWs) bands (ev): -68.9926 -68.9926 -40.3535 -40.3535 -30.5900 -30.5900 -30.5896 -30.5896 -12.1172 -12.1172 -11.5332 -11.5332 -11.4632 -11.4632 1.2455 1.2455 1.9414 1.9414 2.0113 2.0113 2.8075 2.8075 2.8936 2.8936 3.0065 3.0065 4.5778 4.5778 4.6046 4.6046 4.8989 4.8989 7.8675 7.8675 8.0802 8.0802 8.4637 8.4637 13.1876 13.1876 k = 0.1761 0.1761 0.1761 ( 2683 PWs) bands (ev): -68.9926 -68.9926 -40.3539 -40.3539 -30.5919 -30.5919 -30.5915 -30.5915 -12.0836 -12.0836 -11.5142 -11.5142 -11.4391 -11.4391 1.1825 1.1825 1.8544 1.8544 1.9424 1.9424 2.7167 2.7167 2.8031 2.8031 2.9097 2.9097 4.5945 4.5945 4.6225 4.6225 4.9203 4.9203 7.9565 7.9565 8.1755 8.1755 8.5585 8.5585 13.3200 13.3200 k = 0.1831 0.1831 0.1831 ( 2689 PWs) bands (ev): -68.9926 -68.9926 -40.3543 -40.3543 -30.5939 -30.5939 -30.5935 -30.5935 -12.0491 -12.0491 -11.4945 -11.4945 -11.4143 -11.4143 1.1181 1.1181 1.7654 1.7654 1.8726 1.8726 2.6273 2.6273 2.7130 2.7130 2.8135 2.8135 4.6132 4.6132 4.6424 4.6424 4.9422 4.9422 8.0456 8.0456 8.2704 8.2704 8.6532 8.6532 13.4539 13.4539 k = 0.1901 0.1901 0.1901 ( 2701 PWs) bands (ev): -68.9925 -68.9925 -40.3548 -40.3548 -30.5959 -30.5959 -30.5954 -30.5954 -12.0138 -12.0138 -11.4741 -11.4741 -11.3888 -11.3888 1.0522 1.0522 1.6747 1.6747 1.8022 1.8022 2.5393 2.5393 2.6233 2.6233 2.7182 2.7182 4.6338 4.6338 4.6641 4.6641 4.9646 4.9646 8.1349 8.1349 8.3647 8.3647 8.7478 8.7478 13.5893 13.5893 k = 0.1972 0.1972 0.1972 ( 2701 PWs) bands (ev): -68.9925 -68.9925 -40.3552 -40.3552 -30.5979 -30.5979 -30.5974 -30.5974 -11.9777 -11.9777 -11.4531 -11.4531 -11.3627 -11.3627 0.9850 0.9850 1.5824 1.5824 1.7313 1.7313 2.4528 2.4528 2.5339 2.5339 2.6242 2.6242 4.6562 4.6562 4.6876 4.6876 4.9876 4.9876 8.2242 8.2242 8.4585 8.4585 8.8422 8.8422 13.7257 13.7257 k = 0.2042 0.2042 0.2042 ( 2701 PWs) bands (ev): -68.9925 -68.9925 -40.3557 -40.3557 -30.5999 -30.5999 -30.5995 -30.5995 -11.9410 -11.9410 -11.4314 -11.4314 -11.3359 -11.3359 0.9167 0.9167 1.4889 1.4889 1.6600 1.6600 2.3680 2.3680 2.4447 2.4447 2.5320 2.5320 4.6802 4.6802 4.7128 4.7128 5.0110 5.0110 8.3137 8.3137 8.5516 8.5516 8.9363 8.9363 13.8631 13.8631 k = 0.2113 0.2113 0.2113 ( 2695 PWs) bands (ev): -68.9924 -68.9924 -40.3561 -40.3561 -30.6019 -30.6019 -30.6015 -30.6015 -11.9037 -11.9037 -11.4091 -11.4091 -11.3086 -11.3086 0.8475 0.8475 1.3943 1.3943 1.5882 1.5882 2.2848 2.2848 2.3557 2.3557 2.4417 2.4417 4.7058 4.7058 4.7394 4.7394 5.0349 5.0349 8.4031 8.4031 8.6439 8.6439 9.0300 9.0300 14.0011 14.0011 k = 0.2183 0.2183 0.2183 ( 2695 PWs) bands (ev): -68.9924 -68.9924 -40.3566 -40.3566 -30.6040 -30.6040 -30.6036 -30.6036 -11.8660 -11.8660 -11.3861 -11.3861 -11.2807 -11.2807 0.7773 0.7773 1.2990 1.2990 1.5162 1.5162 2.2033 2.2033 2.2670 2.2670 2.3538 2.3538 4.7329 4.7329 4.7673 4.7673 5.0591 5.0591 8.4925 8.4925 8.7355 8.7355 9.1232 9.1232 14.1397 14.1397 k = 0.2254 0.2254 0.2254 ( 2698 PWs) bands (ev): -68.9924 -68.9924 -40.3571 -40.3571 -30.6061 -30.6061 -30.6057 -30.6057 -11.8278 -11.8278 -11.3624 -11.3624 -11.2523 -11.2523 0.7063 0.7063 1.2031 1.2031 1.4438 1.4438 2.1235 2.1235 2.1788 2.1788 2.2682 2.2682 4.7613 4.7613 4.7964 4.7964 5.0836 5.0836 8.5818 8.5818 8.8262 8.8262 9.2159 9.2159 14.2785 14.2785 k = 0.2324 0.2324 0.2324 ( 2698 PWs) bands (ev): -68.9923 -68.9923 -40.3575 -40.3575 -30.6082 -30.6082 -30.6078 -30.6078 -11.7893 -11.7893 -11.3381 -11.3381 -11.2235 -11.2235 0.6347 0.6347 1.1070 1.1070 1.3711 1.3711 2.0455 2.0455 2.0912 2.0912 2.1852 2.1852 4.7910 4.7910 4.8267 4.8267 5.1085 5.1085 8.6709 8.6709 8.9160 8.9160 9.3079 9.3079 14.4174 14.4174 k = 0.2394 0.2394 0.2394 ( 2704 PWs) bands (ev): -68.9923 -68.9923 -40.3580 -40.3580 -30.6104 -30.6104 -30.6099 -30.6099 -11.7507 -11.7507 -11.3131 -11.3131 -11.1943 -11.1943 0.5627 0.5627 1.0107 1.0107 1.2981 1.2981 1.9693 1.9693 2.0047 2.0047 2.1046 2.1046 4.8217 4.8217 4.8579 4.8579 5.1336 5.1336 8.7599 8.7599 9.0048 9.0048 9.3993 9.3993 14.5561 14.5561 k = 0.2465 0.2465 0.2465 ( 2698 PWs) bands (ev): -68.9923 -68.9923 -40.3585 -40.3585 -30.6125 -30.6125 -30.6120 -30.6120 -11.7119 -11.7119 -11.2874 -11.2874 -11.1647 -11.1647 0.4903 0.4903 0.9146 0.9146 1.2247 1.2247 1.8949 1.8949 1.9196 1.9196 2.0264 2.0264 4.8535 4.8535 4.8901 4.8901 5.1589 5.1589 8.8486 8.8486 9.0926 9.0926 9.4899 9.4899 14.6943 14.6943 k = 0.2535 0.2535 0.2535 ( 2698 PWs) bands (ev): -68.9922 -68.9922 -40.3590 -40.3590 -30.6146 -30.6146 -30.6141 -30.6141 -11.6732 -11.6732 -11.2611 -11.2611 -11.1349 -11.1349 0.4177 0.4177 0.8188 0.8188 1.1509 1.1509 1.8223 1.8223 1.8364 1.8364 1.9505 1.9505 4.8862 4.8862 4.9230 4.9230 5.1843 5.1843 8.9369 8.9369 9.1792 9.1792 9.5797 9.5797 14.8318 14.8318 k = 0.2606 0.2606 0.2606 ( 2704 PWs) bands (ev): -68.9922 -68.9922 -40.3594 -40.3594 -30.6167 -30.6167 -30.6162 -30.6162 -11.6347 -11.6347 -11.2340 -11.2340 -11.1048 -11.1048 0.3451 0.3451 0.7235 0.7235 1.0766 1.0766 1.7515 1.7515 1.7553 1.7553 1.8767 1.8767 4.9196 4.9196 4.9565 4.9565 5.2098 5.2098 9.0249 9.0249 9.2647 9.2647 9.6685 9.6685 14.9678 14.9678 k = 0.2676 0.2676 0.2676 ( 2698 PWs) bands (ev): -68.9922 -68.9922 -40.3599 -40.3599 -30.6188 -30.6188 -30.6183 -30.6183 -11.5964 -11.5964 -11.2062 -11.2062 -11.0745 -11.0745 0.2727 0.2727 0.6289 0.6289 1.0019 1.0019 1.6767 1.6767 1.6826 1.6826 1.8051 1.8051 4.9538 4.9538 4.9906 4.9906 5.2355 5.2355 9.1124 9.1124 9.3489 9.3489 9.7564 9.7564 15.1000 15.1000 k = 0.2746 0.2746 0.2746 ( 2698 PWs) bands (ev): -68.9921 -68.9921 -40.3604 -40.3604 -30.6209 -30.6209 -30.6204 -30.6204 -11.5586 -11.5586 -11.1777 -11.1777 -11.0440 -11.0440 0.2004 0.2004 0.5352 0.5352 0.9268 0.9268 1.6007 1.6007 1.6155 1.6155 1.7357 1.7357 4.9885 4.9885 5.0252 5.0252 5.2611 5.2611 9.1994 9.1994 9.4318 9.4318 9.8432 9.8432 15.2146 15.2146 k = 0.2817 0.2817 0.2817 ( 2701 PWs) bands (ev): -68.9921 -68.9921 -40.3608 -40.3608 -30.6229 -30.6229 -30.6225 -30.6225 -11.5213 -11.5213 -11.1485 -11.1485 -11.0135 -11.0135 0.1286 0.1286 0.4426 0.4426 0.8512 0.8512 1.5277 1.5277 1.5502 1.5502 1.6683 1.6683 5.0236 5.0236 5.0600 5.0600 5.2866 5.2866 9.2857 9.2857 9.5133 9.5133 9.9289 9.9289 15.2927 15.2927 k = 0.2887 0.2887 0.2887 ( 2701 PWs) bands (ev): -68.9920 -68.9920 -40.3613 -40.3613 -30.6250 -30.6250 -30.6245 -30.6245 -11.4847 -11.4847 -11.1186 -11.1186 -10.9829 -10.9829 0.0573 0.0573 0.3511 0.3511 0.7753 0.7753 1.4576 1.4576 1.4869 1.4869 1.6030 1.6030 5.0591 5.0591 5.0951 5.0951 5.3121 5.3121 9.3712 9.3712 9.5934 9.5934 10.0134 10.0134 15.3539 15.3539 k = 0.2958 0.2958 0.2958 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3617 -40.3617 -30.6270 -30.6270 -30.6266 -30.6266 -11.4488 -11.4488 -11.0880 -11.0880 -10.9524 -10.9524 -0.0132 -0.0132 0.2611 0.2611 0.6992 0.6992 1.3905 1.3905 1.4255 1.4255 1.5398 1.5398 5.0948 5.0948 5.1304 5.1304 5.3374 5.3374 9.4559 9.4559 9.6720 9.6720 10.0966 10.0966 15.4058 15.4058 k = 0.3028 0.3028 0.3028 ( 2692 PWs) bands (ev): -68.9920 -68.9920 -40.3622 -40.3622 -30.6290 -30.6290 -30.6286 -30.6286 -11.4139 -11.4139 -11.0567 -11.0567 -10.9219 -10.9219 -0.0829 -0.0829 0.1726 0.1726 0.6230 0.6230 1.3266 1.3266 1.3660 1.3660 1.4787 1.4787 5.1306 5.1306 5.1656 5.1656 5.3626 5.3626 9.5397 9.5397 9.7490 9.7490 10.1784 10.1784 15.4490 15.4490 k = 0.3099 0.3099 0.3099 ( 2686 PWs) bands (ev): -68.9919 -68.9919 -40.3626 -40.3626 -30.6309 -30.6309 -30.6305 -30.6305 -11.3799 -11.3799 -11.0247 -11.0247 -10.8917 -10.8917 -0.1516 -0.1516 0.0857 0.0857 0.5470 0.5470 1.2658 1.2658 1.3084 1.3084 1.4197 1.4197 5.1664 5.1664 5.2008 5.2008 5.3874 5.3874 9.6224 9.6224 9.8243 9.8243 10.2588 10.2588 15.4835 15.4835 k = 0.3169 0.3169 0.3169 ( 2692 PWs) bands (ev): -68.9919 -68.9919 -40.3631 -40.3631 -30.6329 -30.6329 -30.6325 -30.6325 -11.3470 -11.3470 -10.9922 -10.9922 -10.8617 -10.8617 -0.2191 -0.2191 0.0007 0.0007 0.4712 0.4712 1.2079 1.2079 1.2527 1.2527 1.3628 1.3628 5.2022 5.2022 5.2358 5.2358 5.4120 5.4120 9.7040 9.7040 9.8979 9.8979 10.3376 10.3376 15.5089 15.5089 k = 0.3239 0.3239 0.3239 ( 2692 PWs) bands (ev): -68.9919 -68.9919 -40.3635 -40.3635 -30.6347 -30.6347 -30.6344 -30.6344 -11.3153 -11.3153 -10.9593 -10.9593 -10.8319 -10.8319 -0.2854 -0.2854 -0.0824 -0.0824 0.3960 0.3960 1.1530 1.1530 1.1989 1.1989 1.3079 1.3079 5.2377 5.2377 5.2705 5.2705 5.4362 5.4362 9.7842 9.7842 9.9697 9.9697 10.4148 10.4148 15.5254 15.5254 k = 0.3310 0.3310 0.3310 ( 2692 PWs) bands (ev): -68.9918 -68.9918 -40.3639 -40.3639 -30.6366 -30.6366 -30.6362 -30.6362 -11.2847 -11.2847 -10.9259 -10.9259 -10.8026 -10.8026 -0.3503 -0.3503 -0.1634 -0.1634 0.3216 0.3216 1.1010 1.1010 1.1472 1.1472 1.2553 1.2553 5.2729 5.2729 5.3048 5.3048 5.4600 5.4600 9.8630 9.8630 10.0396 10.0396 10.4903 10.4903 15.5331 15.5331 k = 0.3380 0.3380 0.3380 ( 2692 PWs) bands (ev): -68.9918 -68.9918 -40.3643 -40.3643 -30.6384 -30.6384 -30.6380 -30.6380 -11.2553 -11.2553 -10.8924 -10.8924 -10.7736 -10.7736 -0.4137 -0.4137 -0.2423 -0.2423 0.2482 0.2482 1.0518 1.0518 1.0974 1.0974 1.2047 1.2047 5.3076 5.3076 5.3387 5.3387 5.4833 5.4833 9.9402 9.9402 10.1075 10.1075 10.5640 10.5640 15.5325 15.5325 k = 0.3451 0.3451 0.3451 ( 2686 PWs) bands (ev): -68.9918 -68.9918 -40.3647 -40.3647 -30.6401 -30.6401 -30.6398 -30.6398 -11.2271 -11.2271 -10.8587 -10.8587 -10.7452 -10.7452 -0.4754 -0.4754 -0.3188 -0.3188 0.1760 0.1760 1.0052 1.0052 1.0496 1.0496 1.1563 1.1563 5.3419 5.3419 5.3720 5.3720 5.5061 5.5061 10.0158 10.0158 10.1734 10.1734 10.6358 10.6358 15.5241 15.5241 k = 0.3521 0.3521 0.3521 ( 2680 PWs) bands (ev): -68.9917 -68.9917 -40.3650 -40.3650 -30.6417 -30.6417 -30.6415 -30.6415 -11.2002 -11.2002 -10.8250 -10.8250 -10.7173 -10.7173 -0.5354 -0.5354 -0.3928 -0.3928 0.1054 0.1054 0.9611 0.9611 1.0038 1.0038 1.1100 1.1100 5.3755 5.3755 5.4046 5.4046 5.5284 5.5284 10.0894 10.0894 10.2372 10.2372 10.7056 10.7056 15.5089 15.5089 k = 0.3592 0.3592 0.3592 ( 2686 PWs) bands (ev): -68.9917 -68.9917 -40.3654 -40.3654 -30.6434 -30.6434 -30.6431 -30.6431 -11.1745 -11.1745 -10.7915 -10.7915 -10.6901 -10.6901 -0.5934 -0.5934 -0.4643 -0.4643 0.0365 0.0365 0.9195 0.9195 0.9601 0.9601 1.0659 1.0659 5.4083 5.4083 5.4365 5.4365 5.5500 5.5500 10.1611 10.1611 10.2988 10.2988 10.7732 10.7732 15.4877 15.4877 k = 0.3662 0.3662 0.3662 ( 2680 PWs) bands (ev): -68.9917 -68.9917 -40.3658 -40.3658 -30.6449 -30.6449 -30.6447 -30.6447 -11.1500 -11.1500 -10.7584 -10.7584 -10.6637 -10.6637 -0.6495 -0.6495 -0.5331 -0.5331 -0.0304 -0.0304 0.8803 0.8803 0.9183 0.9183 1.0240 1.0240 5.4403 5.4403 5.4675 5.4675 5.5710 5.5710 10.2305 10.2305 10.3580 10.3580 10.8386 10.8386 15.4617 15.4617 k = 0.3732 0.3732 0.3732 ( 2680 PWs) bands (ev): -68.9917 -68.9917 -40.3661 -40.3661 -30.6464 -30.6464 -30.6462 -30.6462 -11.1267 -11.1267 -10.7258 -10.7258 -10.6380 -10.6380 -0.7034 -0.7034 -0.5991 -0.5991 -0.0952 -0.0952 0.8434 0.8434 0.8787 0.8787 0.9843 0.9843 5.4714 5.4714 5.4975 5.4975 5.5912 5.5912 10.2977 10.2977 10.4149 10.4149 10.9017 10.9017 15.4317 15.4317 k = 0.3803 0.3803 0.3803 ( 2683 PWs) bands (ev): -68.9916 -68.9916 -40.3664 -40.3664 -30.6479 -30.6479 -30.6477 -30.6477 -11.1047 -11.1047 -10.6938 -10.6938 -10.6132 -10.6132 -0.7551 -0.7551 -0.6623 -0.6623 -0.1576 -0.1576 0.8088 0.8088 0.8411 0.8411 0.9468 0.9468 5.5014 5.5014 5.5265 5.5265 5.6106 5.6106 10.3624 10.3624 10.4694 10.4694 10.9624 10.9624 15.3989 15.3989 k = 0.3873 0.3873 0.3873 ( 2683 PWs) bands (ev): -68.9916 -68.9916 -40.3668 -40.3668 -30.6493 -30.6493 -30.6491 -30.6491 -11.0838 -11.0838 -10.6628 -10.6628 -10.5894 -10.5894 -0.8045 -0.8045 -0.7224 -0.7224 -0.2175 -0.2175 0.7763 0.7763 0.8055 0.8055 0.9114 0.9114 5.5302 5.5302 5.5543 5.5543 5.6293 5.6293 10.4244 10.4244 10.5213 10.5213 11.0204 11.0204 15.3641 15.3641 k = 0.3944 0.3944 0.3944 ( 2677 PWs) bands (ev): -68.9916 -68.9916 -40.3670 -40.3670 -30.6506 -30.6506 -30.6504 -30.6504 -11.0642 -11.0642 -10.6327 -10.6327 -10.5665 -10.5665 -0.8515 -0.8515 -0.7795 -0.7795 -0.2746 -0.2746 0.7459 0.7459 0.7721 0.7721 0.8783 0.8783 5.5578 5.5578 5.5810 5.5810 5.6472 5.6472 10.4837 10.4837 10.5705 10.5705 11.0758 11.0758 15.3281 15.3281 k = 0.4014 0.4014 0.4014 ( 2674 PWs) bands (ev): -68.9916 -68.9916 -40.3673 -40.3673 -30.6518 -30.6518 -30.6516 -30.6516 -11.0458 -11.0458 -10.6037 -10.6037 -10.5448 -10.5448 -0.8959 -0.8959 -0.8333 -0.8333 -0.3289 -0.3289 0.7176 0.7176 0.7407 0.7407 0.8474 0.8474 5.5841 5.5841 5.6064 5.6064 5.6641 5.6641 10.5400 10.5400 10.6171 10.6171 11.1284 11.1284 15.2918 15.2918 k = 0.4085 0.4085 0.4085 ( 2668 PWs) bands (ev): -68.9915 -68.9915 -40.3675 -40.3675 -30.6529 -30.6529 -30.6528 -30.6528 -11.0285 -11.0285 -10.5761 -10.5761 -10.5242 -10.5242 -0.9378 -0.9378 -0.8839 -0.8839 -0.3800 -0.3800 0.6914 0.6914 0.7115 0.7115 0.8186 0.8186 5.6090 5.6090 5.6304 5.6304 5.6800 5.6800 10.5932 10.5932 10.6608 10.6608 11.1780 11.1780 15.2557 15.2557 k = 0.4155 0.4155 0.4155 ( 2671 PWs) bands (ev): -68.9915 -68.9915 -40.3678 -40.3678 -30.6540 -30.6540 -30.6539 -30.6539 -11.0125 -11.0125 -10.5499 -10.5499 -10.5048 -10.5048 -0.9769 -0.9769 -0.9312 -0.9312 -0.4280 -0.4280 0.6671 0.6671 0.6844 0.6844 0.7921 0.7921 5.6323 5.6323 5.6529 5.6529 5.6950 5.6950 10.6432 10.6432 10.7017 10.7017 11.2246 11.2246 15.2204 15.2204 k = 0.4225 0.4225 0.4225 ( 2671 PWs) bands (ev): -68.9915 -68.9915 -40.3680 -40.3680 -30.6550 -30.6550 -30.6549 -30.6549 -10.9978 -10.9978 -10.5253 -10.5253 -10.4868 -10.4868 -1.0133 -1.0133 -0.9749 -0.9749 -0.4726 -0.4726 0.6448 0.6448 0.6594 0.6594 0.7677 0.7677 5.6540 5.6540 5.6739 5.6739 5.7090 5.7090 10.6897 10.6897 10.7397 10.7397 11.2680 11.2680 15.1865 15.1865 k = 0.4296 0.4296 0.4296 ( 2677 PWs) bands (ev): -68.9915 -68.9915 -40.3683 -40.3683 -30.6559 -30.6559 -30.6558 -30.6558 -10.9842 -10.9842 -10.5024 -10.5024 -10.4700 -10.4700 -1.0468 -1.0468 -1.0152 -1.0152 -0.5138 -0.5138 0.6244 0.6244 0.6366 0.6366 0.7455 0.7455 5.6740 5.6740 5.6933 5.6933 5.7220 5.7220 10.7328 10.7328 10.7746 10.7746 11.3081 11.3081 15.1543 15.1543 k = 0.4366 0.4366 0.4366 ( 2683 PWs) bands (ev): -68.9915 -68.9915 -40.3685 -40.3685 -30.6568 -30.6568 -30.6567 -30.6567 -10.9719 -10.9719 -10.4813 -10.4813 -10.4547 -10.4547 -1.0774 -1.0774 -1.0518 -1.0518 -0.5513 -0.5513 0.6060 0.6060 0.6159 0.6159 0.7255 0.7255 5.6922 5.6922 5.7111 5.7111 5.7339 5.7339 10.7721 10.7721 10.8064 10.8064 11.3447 11.3447 15.1243 15.1243 k = 0.4437 0.4437 0.4437 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3686 -40.3686 -30.6575 -30.6575 -30.6574 -30.6574 -10.9609 -10.9609 -10.4621 -10.4621 -10.4408 -10.4408 -1.1050 -1.1050 -1.0848 -1.0848 -0.5852 -0.5852 0.5895 0.5895 0.5974 0.5974 0.7077 0.7077 5.7086 5.7086 5.7271 5.7271 5.7448 5.7448 10.8077 10.8077 10.8351 10.8351 11.3779 11.3779 15.0967 15.0967 k = 0.4507 0.4507 0.4507 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3688 -40.3688 -30.6582 -30.6582 -30.6581 -30.6581 -10.9511 -10.9511 -10.4449 -10.4449 -10.4285 -10.4285 -1.1294 -1.1294 -1.1140 -1.1140 -0.6154 -0.6154 0.5750 0.5750 0.5810 0.5810 0.6919 0.6919 5.7231 5.7231 5.7414 5.7414 5.7546 5.7546 10.8394 10.8394 10.8605 10.8605 11.4074 11.4074 15.0718 15.0718 k = 0.4577 0.4577 0.4577 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3689 -40.3689 -30.6588 -30.6588 -30.6587 -30.6587 -10.9426 -10.9426 -10.4299 -10.4299 -10.4177 -10.4177 -1.1508 -1.1508 -1.1395 -1.1395 -0.6416 -0.6416 0.5624 0.5624 0.5668 0.5668 0.6784 0.6784 5.7356 5.7356 5.7539 5.7539 5.7633 5.7633 10.8670 10.8670 10.8827 10.8827 11.4332 11.4332 15.0498 15.0498 k = 0.4648 0.4648 0.4648 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3690 -40.3690 -30.6593 -30.6593 -30.6592 -30.6592 -10.9354 -10.9354 -10.4170 -10.4170 -10.4085 -10.4085 -1.1689 -1.1689 -1.1611 -1.1611 -0.6640 -0.6640 0.5517 0.5517 0.5548 0.5548 0.6669 0.6669 5.7461 5.7461 5.7646 5.7646 5.7708 5.7708 10.8906 10.8906 10.9016 10.9016 11.4552 11.4552 15.0309 15.0309 k = 0.4718 0.4718 0.4718 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6597 -30.6597 -30.6596 -30.6596 -10.9295 -10.9295 -10.4064 -10.4064 -10.4009 -10.4009 -1.1839 -1.1839 -1.1789 -1.1789 -0.6823 -0.6823 0.5430 0.5430 0.5450 0.5450 0.6575 0.6575 5.7546 5.7546 5.7733 5.7733 5.7772 5.7772 10.9100 10.9100 10.9170 10.9170 11.4733 11.4733 15.0153 15.0153 k = 0.4789 0.4789 0.4789 ( 2662 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6600 -30.6600 -30.6599 -30.6599 -10.9249 -10.9249 -10.3981 -10.3981 -10.3949 -10.3949 -1.1955 -1.1955 -1.1927 -1.1927 -0.6966 -0.6966 0.5362 0.5362 0.5373 0.5373 0.6503 0.6503 5.7612 5.7612 5.7802 5.7802 5.7823 5.7823 10.9251 10.9251 10.9291 10.9291 11.4875 11.4875 15.0030 15.0030 k = 0.4859 0.4859 0.4859 ( 2638 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6601 -30.6601 -30.6601 -30.6601 -10.9216 -10.9216 -10.3921 -10.3921 -10.3907 -10.3907 -1.2037 -1.2037 -1.2025 -1.2025 -0.7068 -0.7068 0.5314 0.5314 0.5319 0.5319 0.6451 0.6451 5.7658 5.7658 5.7852 5.7852 5.7861 5.7861 10.9360 10.9360 10.9378 10.9378 11.4977 11.4977 14.9941 14.9941 k = 0.4930 0.4930 0.4930 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6602 -30.6602 -10.9196 -10.9196 -10.3884 -10.3884 -10.3881 -10.3881 -1.2087 -1.2087 -1.2084 -1.2084 -0.7130 -0.7130 0.5285 0.5285 0.5286 0.5286 0.6420 0.6420 5.7686 5.7686 5.7882 5.7882 5.7885 5.7885 10.9426 10.9426 10.9430 10.9430 11.5038 11.5038 14.9888 14.9888 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6602 -30.6602 -10.9189 -10.9189 -10.3872 -10.3872 -10.3872 -10.3872 -1.2103 -1.2103 -1.2103 -1.2103 -0.7150 -0.7150 0.5275 0.5275 0.5275 0.5275 0.6410 0.6410 5.7695 5.7695 5.7892 5.7892 5.7892 5.7892 10.9447 10.9447 10.9447 10.9447 11.5058 11.5058 14.9870 14.9870 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6602 -30.6602 -10.9189 -10.9189 -10.3872 -10.3872 -10.3872 -10.3872 -1.2103 -1.2103 -1.2103 -1.2103 -0.7150 -0.7150 0.5275 0.5275 0.5275 0.5275 0.6410 0.6410 5.7695 5.7695 5.7892 5.7892 5.7892 5.7892 10.9447 10.9447 10.9447 10.9447 11.5058 11.5058 14.9870 14.9870 k = 0.4914 0.5000 0.4914 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6601 -30.6601 -10.9196 -10.9196 -10.3888 -10.3888 -10.3878 -10.3878 -1.2095 -1.2095 -1.2076 -1.2076 -0.7130 -0.7130 0.5283 0.5283 0.5289 0.5289 0.6420 0.6420 5.7686 5.7686 5.7881 5.7881 5.7886 5.7886 10.9423 10.9423 10.9433 10.9433 11.5038 11.5038 14.9888 14.9888 k = 0.4828 0.5000 0.4828 ( 2636 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6600 -30.6600 -10.9216 -10.9216 -10.3934 -10.3934 -10.3893 -10.3893 -1.2069 -1.2069 -1.1994 -1.1994 -0.7068 -0.7068 0.5304 0.5304 0.5328 0.5328 0.6451 0.6451 5.7658 5.7658 5.7848 5.7848 5.7866 5.7866 10.9348 10.9348 10.9390 10.9390 11.4977 11.4977 14.9941 14.9941 k = 0.4741 0.5000 0.4741 ( 2660 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6601 -30.6601 -30.6597 -30.6597 -10.9249 -10.9249 -10.4011 -10.4011 -10.3918 -10.3918 -1.2027 -1.2027 -1.1857 -1.1857 -0.6963 -0.6963 0.5341 0.5341 0.5393 0.5393 0.6504 0.6504 5.7608 5.7608 5.7795 5.7795 5.7834 5.7834 10.9224 10.9224 10.9319 10.9319 11.4876 11.4876 15.0030 15.0030 k = 0.4655 0.5000 0.4655 ( 2668 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6600 -30.6600 -30.6592 -30.6592 -10.9296 -10.9296 -10.4117 -10.4117 -10.3953 -10.3953 -1.1971 -1.1971 -1.1666 -1.1666 -0.6814 -0.6814 0.5392 0.5392 0.5484 0.5484 0.6579 0.6579 5.7535 5.7535 5.7724 5.7724 5.7793 5.7793 10.9051 10.9051 10.9220 10.9220 11.4737 11.4737 15.0153 15.0153 k = 0.4569 0.5000 0.4569 ( 2676 PWs) bands (ev): -68.9914 -68.9914 -40.3690 -40.3690 -30.6599 -30.6599 -30.6586 -30.6586 -10.9357 -10.9357 -10.4252 -10.4252 -10.3997 -10.3997 -1.1905 -1.1905 -1.1420 -1.1420 -0.6618 -0.6618 0.5457 0.5457 0.5598 0.5598 0.6678 0.6678 5.7435 5.7435 5.7638 5.7638 5.7741 5.7741 10.8829 10.8829 10.9094 10.9094 11.4560 11.4560 15.0310 15.0310 k = 0.4483 0.5000 0.4483 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3689 -40.3689 -30.6597 -30.6597 -30.6578 -30.6578 -10.9432 -10.9432 -10.4416 -10.4416 -10.4049 -10.4049 -1.1831 -1.1831 -1.1122 -1.1122 -0.6373 -0.6373 0.5537 0.5537 0.5734 0.5734 0.6803 0.6803 5.7307 5.7307 5.7537 5.7537 5.7680 5.7680 10.8558 10.8558 10.8941 10.8941 11.4349 11.4349 15.0500 15.0500 k = 0.4397 0.5000 0.4397 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3688 -40.3688 -30.6594 -30.6594 -30.6569 -30.6569 -10.9521 -10.9521 -10.4606 -10.4606 -10.4108 -10.4108 -1.1752 -1.1752 -1.0772 -1.0772 -0.6077 -0.6077 0.5630 0.5630 0.5889 0.5889 0.6957 0.6957 5.7151 5.7151 5.7421 5.7421 5.7611 5.7611 10.8240 10.8240 10.8761 10.8761 11.4103 11.4103 15.0721 15.0721 k = 0.4310 0.5000 0.4310 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3686 -40.3686 -30.6592 -30.6592 -30.6559 -30.6559 -10.9625 -10.9625 -10.4822 -10.4822 -10.4174 -10.4174 -1.1672 -1.1672 -1.0371 -1.0371 -0.5728 -0.5728 0.5738 0.5738 0.6061 0.6061 0.7142 0.7142 5.6970 5.6970 5.7288 5.7288 5.7533 5.7533 10.7875 10.7875 10.8557 10.8557 11.3828 11.3828 15.0973 15.0973 k = 0.4224 0.5000 0.4224 ( 2682 PWs) bands (ev): -68.9915 -68.9915 -40.3685 -40.3685 -30.6589 -30.6589 -30.6547 -30.6547 -10.9745 -10.9745 -10.5062 -10.5062 -10.4245 -10.4245 -1.1593 -1.1593 -0.9920 -0.9920 -0.5324 -0.5324 0.5859 0.5859 0.6248 0.6248 0.7361 0.7361 5.6764 5.6764 5.7139 5.7139 5.7445 5.7445 10.7463 10.7463 10.8328 10.8328 11.3524 11.3524 15.1253 15.1253 k = 0.4138 0.5000 0.4138 ( 2682 PWs) bands (ev): -68.9915 -68.9915 -40.3683 -40.3683 -30.6585 -30.6585 -30.6534 -30.6534 -10.9881 -10.9881 -10.5325 -10.5325 -10.4321 -10.4321 -1.1518 -1.1518 -0.9422 -0.9422 -0.4865 -0.4865 0.5994 0.5994 0.6446 0.6446 0.7616 0.7616 5.6535 5.6535 5.6973 5.6973 5.7347 5.7347 10.7005 10.7005 10.8076 10.8076 11.3194 11.3194 15.1560 15.1560 k = 0.4052 0.5000 0.4052 ( 2674 PWs) bands (ev): -68.9915 -68.9915 -40.3681 -40.3681 -30.6581 -30.6581 -30.6519 -30.6519 -11.0033 -11.0033 -10.5608 -10.5608 -10.4400 -10.4400 -1.1448 -1.1448 -0.8876 -0.8876 -0.4351 -0.4351 0.6143 0.6143 0.6656 0.6656 0.7908 0.7908 5.6285 5.6285 5.6789 5.6789 5.7240 5.7240 10.6503 10.6503 10.7803 10.7803 11.2843 11.2843 15.1892 15.1892 k = 0.3966 0.5000 0.3966 ( 2678 PWs) bands (ev): -68.9915 -68.9915 -40.3678 -40.3678 -30.6577 -30.6577 -30.6504 -30.6504 -11.0202 -11.0202 -10.5911 -10.5911 -10.4482 -10.4482 -1.1383 -1.1383 -0.8285 -0.8285 -0.3783 -0.3783 0.6304 0.6304 0.6875 0.6875 0.8240 0.8240 5.6016 5.6016 5.6586 5.6586 5.7122 5.7122 10.5958 10.5958 10.7509 10.7509 11.2471 11.2471 15.2245 15.2245 k = 0.3879 0.5000 0.3879 ( 2674 PWs) bands (ev): -68.9915 -68.9915 -40.3676 -40.3676 -30.6573 -30.6573 -30.6487 -30.6487 -11.0387 -11.0387 -10.6231 -10.6231 -10.4565 -10.4565 -1.1324 -1.1324 -0.7651 -0.7651 -0.3163 -0.3163 0.6478 0.6478 0.7105 0.7105 0.8610 0.8610 5.5728 5.5728 5.6364 5.6364 5.6993 5.6993 10.5370 10.5370 10.7196 10.7196 11.2082 11.2082 15.2617 15.2617 k = 0.3793 0.5000 0.3793 ( 2674 PWs) bands (ev): -68.9916 -68.9916 -40.3673 -40.3673 -30.6568 -30.6568 -30.6469 -30.6469 -11.0590 -11.0590 -10.6565 -10.6565 -10.4649 -10.4649 -1.1272 -1.1272 -0.6975 -0.6975 -0.2493 -0.2493 0.6666 0.6666 0.7345 0.7345 0.9018 0.9018 5.5423 5.5423 5.6124 5.6124 5.6854 5.6854 10.4741 10.4741 10.6867 10.6867 11.1680 11.1680 15.3004 15.3004 k = 0.3707 0.5000 0.3707 ( 2674 PWs) bands (ev): -68.9916 -68.9916 -40.3671 -40.3671 -30.6563 -30.6563 -30.6450 -30.6450 -11.0810 -11.0810 -10.6912 -10.6912 -10.4733 -10.4733 -1.1226 -1.1226 -0.6259 -0.6259 -0.1775 -0.1775 0.6866 0.6866 0.7596 0.7596 0.9463 0.9463 5.5103 5.5103 5.5864 5.5864 5.6702 5.6702 10.4073 10.4073 10.6522 10.6522 11.1265 11.1265 15.3403 15.3403 k = 0.3621 0.5000 0.3621 ( 2674 PWs) bands (ev): -68.9916 -68.9916 -40.3668 -40.3668 -30.6557 -30.6557 -30.6430 -30.6430 -11.1048 -11.1048 -10.7271 -10.7271 -10.4816 -10.4816 -1.1186 -1.1186 -0.5505 -0.5505 -0.1012 -0.1012 0.7079 0.7079 0.7860 0.7860 0.9945 0.9945 5.4768 5.4768 5.5585 5.5585 5.6540 5.6540 10.3366 10.3366 10.6165 10.6165 11.0841 11.0841 15.3809 15.3809 k = 0.3534 0.5000 0.3534 ( 2670 PWs) bands (ev): -68.9916 -68.9916 -40.3665 -40.3665 -30.6552 -30.6552 -30.6410 -30.6410 -11.1302 -11.1302 -10.7637 -10.7637 -10.4897 -10.4897 -1.1150 -1.1150 -0.4714 -0.4714 -0.0207 -0.0207 0.7306 0.7306 0.8136 0.8136 1.0464 1.0464 5.4422 5.4422 5.5286 5.5286 5.6365 5.6365 10.2624 10.2624 10.5796 10.5796 11.0409 11.0409 15.4219 15.4219 k = 0.3448 0.5000 0.3448 ( 2670 PWs) bands (ev): -68.9916 -68.9916 -40.3662 -40.3662 -30.6546 -30.6546 -30.6388 -30.6388 -11.1574 -11.1574 -10.8011 -10.8011 -10.4977 -10.4977 -1.1120 -1.1120 -0.3889 -0.3889 0.0637 0.0637 0.7545 0.7545 0.8425 0.8425 1.1018 1.1018 5.4064 5.4064 5.4967 5.4967 5.6179 5.6179 10.1847 10.1847 10.5418 10.5418 10.9972 10.9972 15.4628 15.4628 k = 0.3362 0.5000 0.3362 ( 2670 PWs) bands (ev): -68.9917 -68.9917 -40.3658 -40.3658 -30.6540 -30.6540 -30.6365 -30.6365 -11.1862 -11.1862 -10.8389 -10.8389 -10.5055 -10.5055 -1.1094 -1.1094 -0.3031 -0.3031 0.1516 0.1516 0.7798 0.7798 0.8728 0.8728 1.1607 1.1607 5.3697 5.3697 5.4629 5.4629 5.5980 5.5980 10.1037 10.1037 10.5032 10.5032 10.9532 10.9532 15.5030 15.5030 k = 0.3276 0.5000 0.3276 ( 2670 PWs) bands (ev): -68.9917 -68.9917 -40.3655 -40.3655 -30.6534 -30.6534 -30.6342 -30.6342 -11.2166 -11.2166 -10.8769 -10.8769 -10.5129 -10.5129 -1.1072 -1.1072 -0.2144 -0.2144 0.2428 0.2428 0.8065 0.8065 0.9044 0.9044 1.2232 1.2232 5.3321 5.3321 5.4271 5.4271 5.5768 5.5768 10.0197 10.0197 10.4642 10.4642 10.9089 10.9089 15.5419 15.5419 k = 0.3190 0.5000 0.3190 ( 2686 PWs) bands (ev): -68.9917 -68.9917 -40.3652 -40.3652 -30.6528 -30.6528 -30.6318 -30.6318 -11.2485 -11.2485 -10.9151 -10.9151 -10.5202 -10.5202 -1.1053 -1.1053 -0.1229 -0.1229 0.3369 0.3369 0.8345 0.8345 0.9374 0.9374 1.2891 1.2891 5.2939 5.2939 5.3892 5.3892 5.5543 5.5543 9.9327 9.9327 10.4248 10.4248 10.8646 10.8646 15.5791 15.5791 k = 0.3103 0.5000 0.3103 ( 2690 PWs) bands (ev): -68.9918 -68.9918 -40.3649 -40.3649 -30.6521 -30.6521 -30.6294 -30.6294 -11.2818 -11.2818 -10.9531 -10.9531 -10.5271 -10.5271 -1.1038 -1.1038 -0.0288 -0.0288 0.4335 0.4335 0.8641 0.8641 0.9717 0.9717 1.3585 1.3585 5.2552 5.2552 5.3495 5.3495 5.5306 5.5306 9.8431 9.8431 10.3853 10.3853 10.8205 10.8205 15.6138 15.6138 k = 0.3017 0.5000 0.3017 ( 2690 PWs) bands (ev): -68.9918 -68.9918 -40.3645 -40.3645 -30.6514 -30.6514 -30.6268 -30.6268 -11.3165 -11.3165 -10.9909 -10.9909 -10.5338 -10.5338 -1.1024 -1.1024 0.0675 0.0675 0.5323 0.5323 0.8952 0.8952 1.0074 1.0074 1.4314 1.4314 5.2162 5.2162 5.3078 5.3078 5.5056 5.5056 9.7509 9.7509 10.3459 10.3459 10.7765 10.7765 15.6441 15.6441 k = 0.2931 0.5000 0.2931 ( 2688 PWs) bands (ev): -68.9918 -68.9918 -40.3641 -40.3641 -30.6507 -30.6507 -30.6243 -30.6243 -11.3523 -11.3523 -11.0283 -11.0283 -10.5402 -10.5402 -1.1014 -1.1014 0.1660 0.1660 0.6327 0.6327 0.9281 0.9281 1.0444 1.0444 1.5078 1.5078 5.1769 5.1769 5.2642 5.2642 5.4793 5.4793 9.6564 9.6564 10.3068 10.3068 10.7328 10.7328 15.6264 15.6264 k = 0.2845 0.5000 0.2845 ( 2688 PWs) bands (ev): -68.9919 -68.9919 -40.3638 -40.3638 -30.6500 -30.6500 -30.6217 -30.6217 -11.3892 -11.3892 -11.0653 -11.0653 -10.5463 -10.5463 -1.1005 -1.1005 0.2661 0.2661 0.7341 0.7341 0.9631 0.9631 1.0828 1.0828 1.5877 1.5877 5.1375 5.1375 5.2188 5.2188 5.4516 5.4516 9.5598 9.5598 10.2680 10.2680 10.6896 10.6896 15.4735 15.4735 k = 0.2759 0.5000 0.2759 ( 2688 PWs) bands (ev): -68.9919 -68.9919 -40.3634 -40.3634 -30.6493 -30.6493 -30.6190 -30.6190 -11.4269 -11.4269 -11.1017 -11.1017 -10.5521 -10.5521 -1.0998 -1.0998 0.3677 0.3677 0.8353 0.8353 1.0011 1.0011 1.1225 1.1225 1.6709 1.6709 5.0980 5.0980 5.1716 5.1716 5.4226 5.4226 9.4611 9.4611 10.2298 10.2298 10.6470 10.6470 15.3102 15.3102 k = 0.2672 0.5000 0.2672 ( 2688 PWs) bands (ev): -68.9919 -68.9919 -40.3630 -40.3630 -30.6486 -30.6486 -30.6163 -30.6163 -11.4654 -11.4654 -11.1375 -11.1375 -10.5577 -10.5577 -1.0993 -1.0993 0.4704 0.4704 0.9335 0.9335 1.0447 1.0447 1.1637 1.1637 1.7577 1.7577 5.0585 5.0585 5.1230 5.1230 5.3924 5.3924 9.3606 9.3606 10.1924 10.1924 10.6050 10.6050 15.1444 15.1444 k = 0.2586 0.5000 0.2586 ( 2692 PWs) bands (ev): -68.9919 -68.9919 -40.3626 -40.3626 -30.6479 -30.6479 -30.6136 -30.6136 -11.5043 -11.5043 -11.1726 -11.1726 -10.5630 -10.5630 -1.0990 -1.0990 0.5737 0.5737 1.0195 1.0195 1.1026 1.1026 1.2064 1.2064 1.8477 1.8477 5.0187 5.0187 5.0732 5.0732 5.3608 5.3608 9.2584 9.2584 10.1557 10.1557 10.5637 10.5637 14.9768 14.9768 k = 0.2500 0.5000 0.2500 ( 2704 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6472 -30.6472 -30.6110 -30.6110 -11.5437 -11.5437 -11.2069 -11.2069 -10.5680 -10.5680 -1.0987 -1.0987 0.6773 0.6773 1.0825 1.0825 1.1843 1.1843 1.2519 1.2519 1.9411 1.9411 4.9781 4.9781 5.0231 5.0231 5.3279 5.3279 9.1547 9.1547 10.1199 10.1199 10.5233 10.5233 14.8079 14.8079 k = 0.2414 0.5000 0.2414 ( 2696 PWs) bands (ev): -68.9920 -68.9920 -40.3619 -40.3619 -30.6465 -30.6465 -30.6082 -30.6082 -11.5832 -11.5832 -11.2404 -11.2404 -10.5729 -10.5729 -1.0986 -1.0986 0.7805 0.7805 1.1326 1.1326 1.2712 1.2712 1.3089 1.3089 2.0377 2.0377 4.9349 4.9349 4.9746 4.9746 5.2938 5.2938 9.0496 9.0496 10.0852 10.0852 10.4838 10.4838 14.6382 14.6382 k = 0.2328 0.5000 0.2328 ( 2696 PWs) bands (ev): -68.9920 -68.9920 -40.3615 -40.3615 -30.6458 -30.6458 -30.6055 -30.6055 -11.6227 -11.6227 -11.2731 -11.2731 -10.5775 -10.5775 -1.0985 -1.0985 0.8826 0.8826 1.1802 1.1802 1.3302 1.3302 1.3998 1.3998 2.1373 2.1373 4.8869 4.8869 4.9304 4.9304 5.2585 5.2585 8.9433 8.9433 10.0516 10.0516 10.4453 10.4453 14.4679 14.4679 k = 0.2241 0.5000 0.2241 ( 2696 PWs) bands (ev): -68.9921 -68.9921 -40.3611 -40.3611 -30.6450 -30.6450 -30.6028 -30.6028 -11.6620 -11.6620 -11.3050 -11.3050 -10.5819 -10.5819 -1.0986 -1.0986 0.9824 0.9824 1.2293 1.2293 1.3791 1.3791 1.5037 1.5037 2.2399 2.2399 4.8334 4.8334 4.8912 4.8912 5.2220 5.2220 8.8358 8.8358 10.0191 10.0191 10.4078 10.4078 14.2974 14.2974 k = 0.2155 0.5000 0.2155 ( 2700 PWs) bands (ev): -68.9921 -68.9921 -40.3608 -40.3608 -30.6444 -30.6444 -30.6002 -30.6002 -11.7010 -11.7010 -11.3360 -11.3360 -10.5861 -10.5861 -1.0987 -1.0987 1.0784 1.0784 1.2818 1.2818 1.4276 1.4276 1.6099 1.6099 2.3451 2.3451 4.7763 4.7763 4.8554 4.8554 5.1843 5.1843 8.7274 8.7274 9.9878 9.9878 10.3715 10.3715 14.1271 14.1271 k = 0.2069 0.5000 0.2069 ( 2700 PWs) bands (ev): -68.9921 -68.9921 -40.3604 -40.3604 -30.6436 -30.6436 -30.5975 -30.5975 -11.7396 -11.7396 -11.3660 -11.3660 -10.5901 -10.5901 -1.0989 -1.0989 1.1680 1.1680 1.3400 1.3400 1.4769 1.4769 1.7167 1.7167 2.4528 2.4528 4.7166 4.7166 4.8223 4.8223 5.1456 5.1456 8.6181 8.6181 9.9578 9.9578 10.3363 10.3363 13.9574 13.9574 k = 0.1983 0.5000 0.1983 ( 2706 PWs) bands (ev): -68.9922 -68.9922 -40.3600 -40.3600 -30.6430 -30.6430 -30.5949 -30.5949 -11.7775 -11.7775 -11.3951 -11.3951 -10.5939 -10.5939 -1.0991 -1.0991 1.2486 1.2486 1.4059 1.4059 1.5277 1.5277 1.8235 1.8235 2.5626 2.5626 4.6552 4.6552 4.7913 4.7913 5.1059 5.1059 8.5081 8.5081 9.9291 9.9291 10.3024 10.3024 13.7886 13.7886 k = 0.1897 0.5000 0.1897 ( 2706 PWs) bands (ev): -68.9922 -68.9922 -40.3597 -40.3597 -30.6423 -30.6423 -30.5924 -30.5924 -11.8146 -11.8146 -11.4233 -11.4233 -10.5975 -10.5975 -1.0994 -1.0994 1.3192 1.3192 1.4791 1.4791 1.5811 1.5811 1.9298 1.9298 2.6744 2.6744 4.5923 4.5923 4.7624 4.7624 5.0653 5.0653 8.3975 8.3975 9.9017 9.9017 10.2699 10.2699 13.6211 13.6211 k = 0.1810 0.5000 0.1810 ( 2706 PWs) bands (ev): -68.9922 -68.9922 -40.3593 -40.3593 -30.6416 -30.6416 -30.5899 -30.5899 -11.8508 -11.8508 -11.4505 -11.4505 -10.6009 -10.6009 -1.0997 -1.0997 1.3818 1.3818 1.5548 1.5548 1.6396 1.6396 2.0354 2.0354 2.7877 2.7877 4.5283 4.5283 4.7357 4.7357 5.0240 5.0240 8.2864 8.2864 9.8755 9.8755 10.2386 10.2386 13.4553 13.4553 k = 0.1724 0.5000 0.1724 ( 2714 PWs) bands (ev): -68.9922 -68.9922 -40.3590 -40.3590 -30.6410 -30.6410 -30.5874 -30.5874 -11.8861 -11.8861 -11.4766 -11.4766 -10.6042 -10.6042 -1.1001 -1.1001 1.4396 1.4396 1.6256 1.6256 1.7069 1.7069 2.1400 2.1400 2.9023 2.9023 4.4633 4.4633 4.7112 4.7112 4.9819 4.9819 8.1750 8.1750 9.8507 9.8507 10.2087 10.2087 13.2916 13.2916 k = 0.1638 0.5000 0.1638 ( 2714 PWs) bands (ev): -68.9923 -68.9923 -40.3587 -40.3587 -30.6403 -30.6403 -30.5850 -30.5850 -11.9202 -11.9202 -11.5017 -11.5017 -10.6073 -10.6073 -1.1004 -1.1004 1.4948 1.4948 1.6877 1.6877 1.7840 1.7840 2.2432 2.2432 3.0178 3.0178 4.3975 4.3975 4.6891 4.6891 4.9393 4.9393 8.0635 8.0635 9.8272 9.8272 10.1803 10.1803 13.1305 13.1305 k = 0.1552 0.5000 0.1552 ( 2708 PWs) bands (ev): -68.9923 -68.9923 -40.3583 -40.3583 -30.6397 -30.6397 -30.5827 -30.5827 -11.9531 -11.9531 -11.5257 -11.5257 -10.6102 -10.6102 -1.1008 -1.1008 1.5489 1.5489 1.7436 1.7436 1.8667 1.8667 2.3446 2.3446 3.1339 3.1339 4.3311 4.3311 4.6696 4.6696 4.8963 4.8963 7.9520 7.9520 9.8050 9.8050 10.1532 10.1532 12.9725 12.9725 k = 0.1466 0.5000 0.1466 ( 2704 PWs) bands (ev): -68.9923 -68.9923 -40.3580 -40.3580 -30.6391 -30.6391 -30.5805 -30.5805 -11.9847 -11.9847 -11.5486 -11.5486 -10.6129 -10.6129 -1.1012 -1.1012 1.6025 1.6025 1.7963 1.7963 1.9506 1.9506 2.4438 2.4438 3.2501 3.2501 4.2644 4.2644 4.6528 4.6528 4.8531 4.8531 7.8406 7.8406 9.7841 9.7841 10.1276 10.1276 12.8180 12.8180 k = 0.1379 0.5000 0.1379 ( 2708 PWs) bands (ev): -68.9923 -68.9923 -40.3577 -40.3577 -30.6385 -30.6385 -30.5784 -30.5784 -12.0149 -12.0149 -11.5703 -11.5703 -10.6155 -10.6155 -1.1016 -1.1016 1.6559 1.6559 1.8472 1.8472 2.0335 2.0335 2.5404 2.5404 3.3661 3.3661 4.1975 4.1975 4.6388 4.6388 4.8098 4.8098 7.7296 7.7296 9.7644 9.7644 10.1034 10.1034 12.6674 12.6674 k = 0.1293 0.5000 0.1293 ( 2704 PWs) bands (ev): -68.9923 -68.9923 -40.3574 -40.3574 -30.6380 -30.6380 -30.5763 -30.5763 -12.0436 -12.0436 -11.5909 -11.5909 -10.6179 -10.6179 -1.1019 -1.1019 1.7093 1.7093 1.8968 1.8968 2.1140 2.1140 2.6338 2.6338 3.4814 3.4814 4.1307 4.1307 4.6278 4.6278 4.7668 4.7668 7.6192 7.6192 9.7461 9.7461 10.0807 10.0807 12.5215 12.5215 k = 0.1207 0.5000 0.1207 ( 2700 PWs) bands (ev): -68.9924 -68.9924 -40.3571 -40.3571 -30.6375 -30.6375 -30.5744 -30.5744 -12.0708 -12.0708 -11.6103 -11.6103 -10.6202 -10.6202 -1.1023 -1.1023 1.7627 1.7627 1.9453 1.9453 2.1914 2.1914 2.7236 2.7236 3.5956 3.5956 4.0644 4.0644 4.6199 4.6199 4.7241 4.7241 7.5096 7.5096 9.7289 9.7289 10.0593 10.0593 12.3806 12.3806 k = 0.1121 0.5000 0.1121 ( 2704 PWs) bands (ev): -68.9924 -68.9924 -40.3569 -40.3569 -30.6370 -30.6370 -30.5725 -30.5725 -12.0964 -12.0964 -11.6285 -11.6285 -10.6223 -10.6223 -1.1027 -1.1027 1.8161 1.8161 1.9926 1.9926 2.2650 2.2650 2.8091 2.8091 3.7078 3.7078 3.9992 3.9992 4.6151 4.6151 4.6820 4.6820 7.4011 7.4011 9.7130 9.7130 10.0395 10.0395 12.2454 12.2454 k = 0.1034 0.5000 0.1034 ( 2708 PWs) bands (ev): -68.9924 -68.9924 -40.3567 -40.3567 -30.6365 -30.6365 -30.5708 -30.5708 -12.1203 -12.1203 -11.6454 -11.6454 -10.6243 -10.6243 -1.1031 -1.1031 1.8692 1.8692 2.0386 2.0386 2.3344 2.3344 2.8899 2.8899 3.8153 3.8153 3.9377 3.9377 4.6133 4.6133 4.6409 4.6409 7.2942 7.2942 9.6983 9.6983 10.0210 10.0210 12.1166 12.1166 k = 0.0948 0.5000 0.0948 ( 2708 PWs) bands (ev): -68.9924 -68.9924 -40.3564 -40.3564 -30.6361 -30.6361 -30.5692 -30.5692 -12.1425 -12.1425 -11.6610 -11.6610 -10.6261 -10.6261 -1.1034 -1.1034 1.9218 1.9218 2.0830 2.0830 2.3991 2.3991 2.9655 2.9655 3.8567 3.8567 3.9411 3.9411 4.6008 4.6008 4.6148 4.6148 7.1892 7.1892 9.6848 9.6848 10.0039 10.0039 11.9947 11.9947 k = 0.0862 0.5000 0.0862 ( 2710 PWs) bands (ev): -68.9924 -68.9924 -40.3562 -40.3562 -30.6357 -30.6357 -30.5677 -30.5677 -12.1629 -12.1629 -11.6754 -11.6754 -10.6277 -10.6277 -1.1037 -1.1037 1.9736 1.9736 2.1258 2.1258 2.4587 2.4587 3.0353 3.0353 3.8012 3.8012 4.0402 4.0402 4.5626 4.5626 4.6189 4.6189 7.0867 7.0867 9.6725 9.6725 9.9883 9.9883 11.8804 11.8804 k = 0.0776 0.5000 0.0776 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3560 -40.3560 -30.6354 -30.6354 -30.5664 -30.5664 -12.1815 -12.1815 -11.6884 -11.6884 -10.6292 -10.6292 -1.1040 -1.1040 2.0242 2.0242 2.1667 2.1667 2.5128 2.5128 3.0991 3.0991 3.7422 3.7422 4.1413 4.1413 4.5262 4.5262 4.6256 4.6256 6.9873 6.9873 9.6614 9.6614 9.9740 9.9740 11.7744 11.7744 k = 0.0690 0.5000 0.0690 ( 2702 PWs) bands (ev): -68.9925 -68.9925 -40.3558 -40.3558 -30.6350 -30.6350 -30.5651 -30.5651 -12.1982 -12.1982 -11.7001 -11.7001 -10.6305 -10.6305 -1.1043 -1.1043 2.0729 2.0729 2.2054 2.2054 2.5612 2.5612 3.1565 3.1565 3.6850 3.6850 4.2386 4.2386 4.4921 4.4921 4.6345 4.6345 6.8918 6.8918 9.6514 9.6514 9.9611 9.9611 11.6773 11.6773 k = 0.0603 0.5000 0.0603 ( 2706 PWs) bands (ev): -68.9925 -68.9925 -40.3557 -40.3557 -30.6347 -30.6347 -30.5640 -30.5640 -12.2131 -12.2131 -11.7105 -11.7105 -10.6317 -10.6317 -1.1046 -1.1046 2.1190 2.1190 2.2417 2.2417 2.6034 2.6034 3.2073 3.2073 3.6311 3.6311 4.3304 4.3304 4.4607 4.4607 4.6451 4.6451 6.8012 6.8012 9.6426 9.6426 9.9496 9.9496 11.5898 11.5898 k = 0.0517 0.5000 0.0517 ( 2714 PWs) bands (ev): -68.9925 -68.9925 -40.3556 -40.3556 -30.6345 -30.6345 -30.5631 -30.5631 -12.2260 -12.2260 -11.7196 -11.7196 -10.6327 -10.6327 -1.1048 -1.1048 2.1616 2.1616 2.2755 2.2755 2.6393 2.6393 3.2513 3.2513 3.5812 3.5812 4.4147 4.4147 4.4330 4.4330 4.6570 4.6570 6.7167 6.7167 9.6350 9.6350 9.9395 9.9395 11.5125 11.5125 k = 0.0431 0.5000 0.0431 ( 2716 PWs) bands (ev): -68.9925 -68.9925 -40.3555 -40.3555 -30.6343 -30.6343 -30.5623 -30.5623 -12.2370 -12.2370 -11.7272 -11.7272 -10.6336 -10.6336 -1.1050 -1.1050 2.1997 2.1997 2.3065 2.3065 2.6688 2.6688 3.2885 3.2885 3.5364 3.5364 4.4074 4.4074 4.4914 4.4914 4.6699 4.6699 6.6400 6.6400 9.6286 9.6286 9.9308 9.9308 11.4459 11.4459 k = 0.0345 0.5000 0.0345 ( 2712 PWs) bands (ev): -68.9925 -68.9925 -40.3554 -40.3554 -30.6341 -30.6341 -30.5616 -30.5616 -12.2460 -12.2460 -11.7335 -11.7335 -10.6343 -10.6343 -1.1051 -1.1051 2.2321 2.2321 2.3343 2.3343 2.6920 2.6920 3.3188 3.3188 3.4978 3.4978 4.3865 4.3865 4.5557 4.5557 4.6839 4.6839 6.5727 6.5727 9.6233 9.6233 9.9237 9.9237 11.3908 11.3908 k = 0.0259 0.5000 0.0259 ( 2712 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6340 -30.6340 -30.5611 -30.5611 -12.2531 -12.2531 -11.7384 -11.7384 -10.6348 -10.6348 -1.1053 -1.1053 2.2579 2.2579 2.3581 2.3581 2.7091 2.7091 3.3424 3.3424 3.4663 3.4663 4.3698 4.3698 4.6052 4.6052 4.6995 4.6995 6.5171 6.5171 9.6192 9.6192 9.9181 9.9181 11.3473 11.3473 k = 0.0172 0.5000 0.0172 ( 2718 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6339 -30.6339 -30.5607 -30.5607 -12.2581 -12.2581 -11.7419 -11.7419 -10.6352 -10.6352 -1.1054 -1.1054 2.2766 2.2766 2.3766 2.3766 2.7206 2.7206 3.3591 3.3591 3.4430 3.4430 4.3577 4.3577 4.6372 4.6372 4.7165 4.7165 6.4753 6.4753 9.6163 9.6163 9.9140 9.9140 11.3160 11.3160 k = 0.0086 0.5000 0.0086 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6338 -30.6338 -30.5605 -30.5605 -12.2612 -12.2612 -11.7440 -11.7440 -10.6355 -10.6355 -1.1054 -1.1054 2.2878 2.2878 2.3885 2.3885 2.7271 2.7271 3.3692 3.3692 3.4286 3.4286 4.3503 4.3503 4.6534 4.6534 4.7307 4.7307 6.4492 6.4492 9.6145 9.6145 9.9115 9.9115 11.2971 11.2971 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -68.9925 -68.9925 -40.3553 -40.3553 -30.6338 -30.6338 -30.5605 -30.5605 -12.2622 -12.2622 -11.7447 -11.7447 -10.6356 -10.6356 -1.1054 -1.1054 2.2915 2.2915 2.3926 2.3926 2.7292 2.7292 3.3725 3.3725 3.4238 3.4238 4.3478 4.3478 4.6582 4.6582 4.7363 4.7363 6.4403 6.4403 9.6139 9.6139 9.9107 9.9107 11.2908 11.2908 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5926 -30.5926 -11.9830 -11.9830 -10.7805 -10.7805 -10.4171 -10.4171 -1.2229 -1.2229 -0.9298 -0.9298 0.4695 0.4695 2.3486 2.3486 2.4470 2.4470 3.4493 3.4493 3.9104 3.9104 3.9479 3.9479 5.7715 5.7715 9.6128 9.6128 9.9008 9.9008 11.1575 11.1575 12.6870 12.6870 k = 0.5000 0.5000 0.0122 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6653 -30.6653 -30.5927 -30.5927 -11.9813 -11.9813 -10.7804 -10.7804 -10.4171 -10.4171 -1.2229 -1.2229 -0.9298 -0.9298 0.4696 0.4696 2.3419 2.3419 2.4403 2.4403 3.4416 3.4416 3.9163 3.9163 3.9549 3.9549 5.7715 5.7715 9.6140 9.6140 9.9020 9.9020 11.1576 11.1576 12.6969 12.6969 k = 0.5000 0.5000 0.0244 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3623 -40.3623 -30.6652 -30.6652 -30.5930 -30.5930 -11.9764 -11.9764 -10.7801 -10.7801 -10.4170 -10.4170 -1.2228 -1.2228 -0.9298 -0.9298 0.4700 0.4700 2.3223 2.3223 2.4208 2.4208 3.4185 3.4185 3.9341 3.9341 3.9754 3.9754 5.7716 5.7716 9.6178 9.6178 9.9055 9.9055 11.1578 11.1578 12.7264 12.7264 k = 0.5000 0.5000 0.0366 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3624 -40.3624 -30.6652 -30.6652 -30.5935 -30.5935 -11.9681 -11.9681 -10.7795 -10.7795 -10.4168 -10.4168 -1.2227 -1.2227 -0.9297 -0.9297 0.4707 0.4707 2.2909 2.2909 2.3894 2.3894 3.3792 3.3792 3.9636 3.9636 4.0084 4.0084 5.7716 5.7716 9.6241 9.6241 9.9113 9.9113 11.1583 11.1583 12.7752 12.7752 k = 0.5000 0.5000 0.0488 ( 2688 PWs) bands (ev): -68.9920 -68.9920 -40.3625 -40.3625 -30.6651 -30.6651 -30.5942 -30.5942 -11.9565 -11.9565 -10.7787 -10.7787 -10.4165 -10.4165 -1.2226 -1.2226 -0.9297 -0.9297 0.4716 0.4716 2.2493 2.2493 2.3478 2.3478 3.3237 3.3237 4.0040 4.0040 4.0523 4.0523 5.7717 5.7717 9.6328 9.6328 9.9195 9.9195 11.1589 11.1589 12.8424 12.8424 k = 0.5000 0.5000 0.0610 ( 2688 PWs) bands (ev): -68.9919 -68.9919 -40.3625 -40.3625 -30.6651 -30.6651 -30.5951 -30.5951 -11.9418 -11.9418 -10.7777 -10.7777 -10.4161 -10.4161 -1.2225 -1.2225 -0.9296 -0.9296 0.4727 0.4727 2.1991 2.1991 2.2978 2.2978 3.2524 3.2524 4.0542 4.0542 4.1051 4.1051 5.7719 5.7719 9.6441 9.6441 9.9301 9.9301 11.1597 11.1597 12.9272 12.9272 k = 0.5000 0.5000 0.0732 ( 2684 PWs) bands (ev): -68.9919 -68.9919 -40.3626 -40.3626 -30.6650 -30.6650 -30.5961 -30.5961 -11.9238 -11.9238 -10.7765 -10.7765 -10.4156 -10.4156 -1.2223 -1.2223 -0.9295 -0.9295 0.4742 0.4742 2.1422 2.1422 2.2410 2.2410 3.1661 3.1661 4.1123 4.1123 4.1652 4.1652 5.7721 5.7721 9.6578 9.6578 9.9431 9.9431 11.1607 11.1607 13.0286 13.0286 k = 0.5000 0.5000 0.0854 ( 2692 PWs) bands (ev): -68.9919 -68.9919 -40.3628 -40.3628 -30.6649 -30.6649 -30.5974 -30.5974 -11.9028 -11.9028 -10.7750 -10.7750 -10.4151 -10.4151 -1.2220 -1.2220 -0.9294 -0.9294 0.4758 0.4758 2.0799 2.0799 2.1790 2.1790 3.0662 3.0662 4.1768 4.1768 4.2309 4.2309 5.7723 5.7723 9.6739 9.6739 9.9585 9.9585 11.1619 11.1619 13.1453 13.1453 k = 0.5000 0.5000 0.0976 ( 2684 PWs) bands (ev): -68.9919 -68.9919 -40.3629 -40.3629 -30.6648 -30.6648 -30.5988 -30.5988 -11.8788 -11.8788 -10.7733 -10.7733 -10.4145 -10.4145 -1.2218 -1.2218 -0.9293 -0.9293 0.4777 0.4777 2.0138 2.0138 2.1132 2.1132 2.9540 2.9540 4.2462 4.2462 4.3008 4.3008 5.7725 5.7725 9.6925 9.6925 9.9764 9.9764 11.1634 11.1634 13.2760 13.2760 k = 0.5000 0.5000 0.1098 ( 2692 PWs) bands (ev): -68.9919 -68.9919 -40.3631 -40.3631 -30.6647 -30.6647 -30.6004 -30.6004 -11.8518 -11.8518 -10.7713 -10.7713 -10.4138 -10.4138 -1.2215 -1.2215 -0.9293 -0.9293 0.4798 0.4798 1.9448 1.9448 2.0446 2.0446 2.8310 2.8310 4.3191 4.3191 4.3736 4.3736 5.7727 5.7727 9.7135 9.7135 9.9968 9.9968 11.1650 11.1650 13.4192 13.4192 k = 0.5000 0.5000 0.1220 ( 2684 PWs) bands (ev): -68.9919 -68.9919 -40.3633 -40.3633 -30.6646 -30.6646 -30.6022 -30.6022 -11.8221 -11.8221 -10.7691 -10.7691 -10.4130 -10.4130 -1.2212 -1.2212 -0.9292 -0.9292 0.4820 0.4820 1.8739 1.8739 1.9743 1.9743 2.6987 2.6987 4.3944 4.3944 4.4484 4.4484 5.7730 5.7730 9.7371 9.7371 10.0196 10.0196 11.1669 11.1669 13.5737 13.5737 k = 0.5000 0.5000 0.1341 ( 2696 PWs) bands (ev): -68.9919 -68.9919 -40.3635 -40.3635 -30.6645 -30.6645 -30.6041 -30.6041 -11.7897 -11.7897 -10.7665 -10.7665 -10.4122 -10.4122 -1.2208 -1.2208 -0.9292 -0.9292 0.4845 0.4845 1.8017 1.8017 1.9029 1.9029 2.5583 2.5583 4.4711 4.4711 4.5243 4.5243 5.7733 5.7733 9.7631 9.7631 10.0449 10.0449 11.1690 11.1690 13.7380 13.7380 k = 0.5000 0.5000 0.1463 ( 2696 PWs) bands (ev): -68.9919 -68.9919 -40.3637 -40.3637 -30.6643 -30.6643 -30.6061 -30.6061 -11.7549 -11.7549 -10.7637 -10.7637 -10.4113 -10.4113 -1.2204 -1.2204 -0.9293 -0.9293 0.4871 0.4871 1.7288 1.7288 1.8310 1.8310 2.4115 2.4115 4.5486 4.5486 4.6005 4.6005 5.7736 5.7736 9.7917 9.7917 10.0728 10.0728 11.1714 11.1714 13.9108 13.9108 k = 0.5000 0.5000 0.1585 ( 2696 PWs) bands (ev): -68.9919 -68.9919 -40.3639 -40.3639 -30.6642 -30.6642 -30.6083 -30.6083 -11.7177 -11.7177 -10.7604 -10.7604 -10.4104 -10.4104 -1.2200 -1.2200 -0.9294 -0.9294 0.4899 0.4899 1.6555 1.6555 1.7593 1.7593 2.2595 2.2595 4.6260 4.6260 4.6765 4.6765 5.7740 5.7740 9.8227 9.8227 10.1031 10.1031 11.1741 11.1741 14.0908 14.0908 k = 0.5000 0.5000 0.1707 ( 2688 PWs) bands (ev): -68.9918 -68.9918 -40.3641 -40.3641 -30.6640 -30.6640 -30.6105 -30.6105 -11.6783 -11.6783 -10.7568 -10.7568 -10.4094 -10.4094 -1.2196 -1.2196 -0.9296 -0.9296 0.4929 0.4929 1.5822 1.5822 1.6881 1.6881 2.1037 2.1037 4.7029 4.7029 4.7518 4.7518 5.7744 5.7744 9.8564 9.8564 10.1358 10.1358 11.1771 11.1771 14.2766 14.2766 k = 0.5000 0.5000 0.1829 ( 2692 PWs) bands (ev): -68.9918 -68.9918 -40.3644 -40.3644 -30.6638 -30.6638 -30.6128 -30.6128 -11.6371 -11.6371 -10.7528 -10.7528 -10.4084 -10.4084 -1.2192 -1.2192 -0.9298 -0.9298 0.4959 0.4959 1.5087 1.5087 1.6177 1.6177 1.9457 1.9457 4.7786 4.7786 4.8258 4.8258 5.7748 5.7748 9.8925 9.8925 10.1709 10.1709 11.1804 11.1804 14.4670 14.4670 k = 0.5000 0.5000 0.1951 ( 2692 PWs) bands (ev): -68.9918 -68.9918 -40.3646 -40.3646 -30.6637 -30.6637 -30.6153 -30.6153 -11.5941 -11.5941 -10.7483 -10.7483 -10.4074 -10.4074 -1.2188 -1.2188 -0.9303 -0.9303 0.4990 0.4990 1.4345 1.4345 1.5486 1.5486 1.7872 1.7872 4.8529 4.8529 4.8982 4.8982 5.7751 5.7751 9.9311 9.9311 10.2082 10.2082 11.1842 11.1842 14.6609 14.6609 k = 0.5000 0.5000 0.2073 ( 2692 PWs) bands (ev): -68.9918 -68.9918 -40.3649 -40.3649 -30.6635 -30.6635 -30.6177 -30.6177 -11.5498 -11.5498 -10.7433 -10.7433 -10.4063 -10.4063 -1.2183 -1.2183 -0.9308 -0.9308 0.5023 0.5023 1.3580 1.3580 1.4808 1.4808 1.6312 1.6312 4.9253 4.9253 4.9686 4.9686 5.7756 5.7756 9.9721 9.9721 10.2476 10.2476 11.1885 11.1885 14.8572 14.8572 k = 0.5000 0.5000 0.2195 ( 2684 PWs) bands (ev): -68.9918 -68.9918 -40.3651 -40.3651 -30.6633 -30.6633 -30.6202 -30.6202 -11.5043 -11.5043 -10.7377 -10.7377 -10.4052 -10.4052 -1.2178 -1.2178 -0.9316 -0.9316 0.5055 0.5055 1.2749 1.2749 1.4148 1.4148 1.4831 1.4831 4.9956 4.9956 5.0368 5.0368 5.7760 5.7760 10.0154 10.0154 10.2889 10.2889 11.1933 11.1933 15.0547 15.0547 k = 0.5000 0.5000 0.2317 ( 2684 PWs) bands (ev): -68.9917 -68.9917 -40.3654 -40.3654 -30.6631 -30.6631 -30.6228 -30.6228 -11.4581 -11.4581 -10.7313 -10.7313 -10.4040 -10.4040 -1.2173 -1.2173 -0.9325 -0.9325 0.5088 0.5088 1.1754 1.1754 1.3506 1.3506 1.3538 1.3538 5.0633 5.0633 5.1026 5.1026 5.7764 5.7764 10.0609 10.0609 10.3318 10.3318 11.1986 11.1986 15.2525 15.2525 k = 0.5000 0.5000 0.2439 ( 2668 PWs) bands (ev): -68.9917 -68.9917 -40.3656 -40.3656 -30.6629 -30.6629 -30.6254 -30.6254 -11.4115 -11.4115 -10.7241 -10.7241 -10.4029 -10.4029 -1.2169 -1.2169 -0.9338 -0.9338 0.5121 0.5121 1.0511 1.0511 1.2527 1.2527 1.2885 1.2885 5.1285 5.1285 5.1656 5.1656 5.7769 5.7769 10.1085 10.1085 10.3762 10.3762 11.2047 11.2047 15.4495 15.4495 k = 0.5000 0.5000 0.2561 ( 2668 PWs) bands (ev): -68.9917 -68.9917 -40.3659 -40.3659 -30.6627 -30.6627 -30.6280 -30.6280 -11.3648 -11.3648 -10.7159 -10.7159 -10.4017 -10.4017 -1.2164 -1.2164 -0.9354 -0.9354 0.5154 0.5154 0.9091 0.9091 1.1736 1.1736 1.2286 1.2286 5.1907 5.1907 5.2258 5.2258 5.7773 5.7773 10.1579 10.1579 10.4215 10.4215 11.2116 11.2116 15.6280 15.6449 k = 0.5000 0.5000 0.2683 ( 2680 PWs) bands (ev): -68.9917 -68.9917 -40.3662 -40.3662 -30.6625 -30.6625 -30.6306 -30.6306 -11.3187 -11.3187 -10.7066 -10.7066 -10.4006 -10.4006 -1.2159 -1.2159 -0.9374 -0.9374 0.5186 0.5186 0.7606 0.7606 1.1061 1.1061 1.1709 1.1709 5.2499 5.2499 5.2830 5.2830 5.7777 5.7777 10.2089 10.2089 10.4675 10.4676 11.2194 11.2194 15.5721 15.5721 k = 0.5000 0.5000 0.2805 ( 2680 PWs) bands (ev): -68.9916 -68.9916 -40.3664 -40.3664 -30.6624 -30.6624 -30.6332 -30.6332 -11.2735 -11.2735 -10.6960 -10.6960 -10.3995 -10.3995 -1.2154 -1.2154 -0.9400 -0.9400 0.5217 0.5217 0.6118 0.6118 1.0453 1.0453 1.1158 1.1158 5.3060 5.3060 5.3371 5.3371 5.7782 5.7782 10.2612 10.2612 10.5138 10.5138 11.2283 11.2283 15.5177 15.5177 k = 0.5000 0.5000 0.2927 ( 2680 PWs) bands (ev): -68.9916 -68.9916 -40.3667 -40.3667 -30.6622 -30.6622 -30.6357 -30.6357 -11.2297 -11.2297 -10.6838 -10.6838 -10.3984 -10.3984 -1.2150 -1.2150 -0.9432 -0.9432 0.4655 0.4655 0.5248 0.5248 0.9890 0.9890 1.0633 1.0633 5.3589 5.3589 5.3881 5.3881 5.7786 5.7786 10.3145 10.3145 10.5597 10.5597 11.2383 11.2383 15.4650 15.4650 k = 0.5000 0.5000 0.3049 ( 2680 PWs) bands (ev): -68.9916 -68.9916 -40.3670 -40.3670 -30.6620 -30.6620 -30.6381 -30.6381 -11.1880 -11.1880 -10.6699 -10.6699 -10.3973 -10.3973 -1.2145 -1.2145 -0.9472 -0.9472 0.3234 0.3234 0.5276 0.5276 0.9365 0.9365 1.0134 1.0134 5.4085 5.4085 5.4359 5.4359 5.7790 5.7790 10.3684 10.3684 10.6047 10.6047 11.2498 11.2498 15.4143 15.4143 k = 0.5000 0.5000 0.3171 ( 2680 PWs) bands (ev): -68.9916 -68.9916 -40.3672 -40.3672 -30.6618 -30.6618 -30.6405 -30.6405 -11.1488 -11.1488 -10.6541 -10.6541 -10.3962 -10.3962 -1.2141 -1.2141 -0.9523 -0.9523 0.1869 0.1869 0.5303 0.5303 0.8873 0.8873 0.9664 0.9664 5.4547 5.4547 5.4805 5.4805 5.7794 5.7794 10.4226 10.4226 10.6483 10.6483 11.2629 11.2629 15.3657 15.3657 k = 0.5000 0.5000 0.3293 ( 2680 PWs) bands (ev): -68.9916 -68.9916 -40.3675 -40.3675 -30.6616 -30.6616 -30.6429 -30.6429 -11.1125 -11.1125 -10.6364 -10.6364 -10.3952 -10.3952 -1.2137 -1.2137 -0.9586 -0.9586 0.0569 0.0569 0.5327 0.5327 0.8414 0.8414 0.9222 0.9222 5.4977 5.4977 5.5218 5.5218 5.7799 5.7799 10.4766 10.4766 10.6899 10.6899 11.2776 11.2776 15.3194 15.3194 k = 0.5000 0.5000 0.3415 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3677 -40.3677 -30.6615 -30.6615 -30.6451 -30.6451 -11.0797 -11.0797 -10.6166 -10.6166 -10.3942 -10.3942 -1.2133 -1.2133 -0.9666 -0.9666 -0.0653 -0.0653 0.5349 0.5349 0.7985 0.7985 0.8811 0.8811 5.5373 5.5373 5.5600 5.5600 5.7803 5.7803 10.5299 10.5299 10.7289 10.7289 11.2940 11.2940 15.2756 15.2756 k = 0.5000 0.5000 0.3537 ( 2688 PWs) bands (ev): -68.9915 -68.9915 -40.3679 -40.3679 -30.6614 -30.6614 -30.6472 -30.6472 -11.0504 -11.0504 -10.5951 -10.5951 -10.3932 -10.3932 -1.2129 -1.2129 -0.9767 -0.9767 -0.1787 -0.1787 0.5366 0.5366 0.7587 0.7587 0.8429 0.8429 5.5737 5.5737 5.5950 5.5950 5.7807 5.7807 10.5821 10.5821 10.7649 10.7649 11.3122 11.3122 15.2345 15.2345 k = 0.5000 0.5000 0.3659 ( 2684 PWs) bands (ev): -68.9915 -68.9915 -40.3681 -40.3681 -30.6612 -30.6612 -30.6492 -30.6492 -11.0248 -11.0248 -10.5720 -10.5720 -10.3923 -10.3923 -1.2126 -1.2126 -0.9894 -0.9894 -0.2821 -0.2821 0.5381 0.5381 0.7221 0.7221 0.8081 0.8081 5.6069 5.6069 5.6270 5.6270 5.7811 5.7811 10.6327 10.6327 10.7975 10.7975 11.3320 11.3320 15.1962 15.1962 k = 0.5000 0.5000 0.3780 ( 2692 PWs) bands (ev): -68.9915 -68.9915 -40.3683 -40.3683 -30.6611 -30.6611 -30.6510 -30.6510 -11.0028 -11.0028 -10.5479 -10.5479 -10.3915 -10.3915 -1.2122 -1.2122 -1.0051 -1.0051 -0.3746 -0.3746 0.5390 0.5390 0.6885 0.6885 0.7764 0.7764 5.6368 5.6368 5.6558 5.6558 5.7815 5.7815 10.6810 10.6810 10.8265 10.8265 11.3531 11.3531 15.1608 15.1608 k = 0.5000 0.5000 0.3902 ( 2692 PWs) bands (ev): -68.9915 -68.9915 -40.3685 -40.3685 -30.6610 -30.6610 -30.6527 -30.6527 -10.9841 -10.9841 -10.5234 -10.5234 -10.3908 -10.3908 -1.2119 -1.2119 -1.0245 -1.0245 -0.4550 -0.4550 0.5394 0.5394 0.6581 0.6581 0.7482 0.7482 5.6635 5.6635 5.6817 5.6817 5.7819 5.7819 10.7268 10.7268 10.8517 10.8517 11.3750 11.3750 15.1284 15.1284 k = 0.5000 0.5000 0.4024 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3686 -40.3686 -30.6608 -30.6608 -30.6543 -30.6543 -10.9684 -10.9684 -10.4992 -10.4992 -10.3900 -10.3900 -1.2116 -1.2116 -1.0474 -1.0474 -0.5228 -0.5228 0.5393 0.5393 0.6308 0.6308 0.7234 0.7234 5.6872 5.6872 5.7046 5.7046 5.7824 5.7824 10.7693 10.7693 10.8734 10.8734 11.3971 11.3971 15.0992 15.0992 k = 0.5000 0.5000 0.4146 ( 2680 PWs) bands (ev): -68.9915 -68.9915 -40.3688 -40.3688 -30.6607 -30.6607 -30.6557 -30.6557 -10.9555 -10.9555 -10.4759 -10.4759 -10.3894 -10.3894 -1.2113 -1.2113 -1.0736 -1.0736 -0.5780 -0.5780 0.5385 0.5385 0.6066 0.6066 0.7021 0.7021 5.7079 5.7079 5.7247 5.7247 5.7829 5.7829 10.8082 10.8082 10.8917 10.8917 11.4189 11.4189 15.0732 15.0732 k = 0.5000 0.5000 0.4268 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3689 -40.3689 -30.6606 -30.6606 -30.6569 -30.6569 -10.9450 -10.9450 -10.4543 -10.4543 -10.3889 -10.3889 -1.2111 -1.2111 -1.1017 -1.1017 -0.6213 -0.6213 0.5371 0.5371 0.5857 0.5857 0.6844 0.6844 5.7254 5.7254 5.7420 5.7420 5.7834 5.7834 10.8430 10.8430 10.9068 10.9068 11.4395 11.4395 15.0506 15.0506 k = 0.5000 0.5000 0.4390 ( 2680 PWs) bands (ev): -68.9914 -68.9914 -40.3690 -40.3690 -30.6605 -30.6605 -30.6580 -30.6580 -10.9365 -10.9365 -10.4350 -10.4350 -10.3884 -10.3884 -1.2109 -1.2109 -1.1300 -1.1300 -0.6542 -0.6542 0.5353 0.5353 0.5679 0.5679 0.6700 0.6700 5.7400 5.7400 5.7564 5.7564 5.7841 5.7841 10.8732 10.8732 10.9190 10.9190 11.4583 11.4583 15.0313 15.0313 k = 0.5000 0.5000 0.4512 ( 2672 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6604 -30.6604 -30.6588 -30.6588 -10.9300 -10.9299 -10.4184 -10.4184 -10.3880 -10.3880 -1.2107 -1.2107 -1.1563 -1.1563 -0.6784 -0.6784 0.5332 0.5332 0.5534 0.5534 0.6589 0.6589 5.7515 5.7515 5.7682 5.7682 5.7850 5.7850 10.8985 10.8985 10.9286 10.9286 11.4746 11.4746 15.0154 15.0154 k = 0.5000 0.5000 0.4634 ( 2656 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6604 -30.6604 -30.6595 -30.6595 -10.9250 -10.9250 -10.4050 -10.4050 -10.3877 -10.3877 -1.2106 -1.2106 -1.1789 -1.1789 -0.6954 -0.6954 0.5310 0.5310 0.5421 0.5421 0.6507 0.6507 5.7600 5.7600 5.7774 5.7774 5.7862 5.7862 10.9185 10.9185 10.9358 10.9358 11.4879 11.4879 15.0030 15.0030 k = 0.5000 0.5000 0.4756 ( 2640 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6603 -30.6603 -30.6599 -30.6599 -10.9216 -10.9216 -10.3952 -10.3952 -10.3874 -10.3874 -1.2104 -1.2104 -1.1961 -1.1961 -0.7066 -0.7066 0.5292 0.5292 0.5340 0.5340 0.6452 0.6452 5.7656 5.7656 5.7839 5.7839 5.7876 5.7876 10.9330 10.9330 10.9408 10.9408 11.4977 11.4977 14.9941 14.9941 k = 0.5000 0.5000 0.4878 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6601 -30.6601 -10.9196 -10.9196 -10.3893 -10.3893 -10.3873 -10.3873 -1.2104 -1.2104 -1.2067 -1.2067 -0.7130 -0.7130 0.5280 0.5280 0.5292 0.5292 0.6420 0.6420 5.7686 5.7686 5.7879 5.7879 5.7888 5.7888 10.9418 10.9418 10.9438 10.9438 11.5038 11.5038 14.9888 14.9888 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -68.9914 -68.9914 -40.3691 -40.3691 -30.6602 -30.6602 -30.6602 -30.6602 -10.9189 -10.9189 -10.3872 -10.3872 -10.3872 -10.3872 -1.2103 -1.2103 -1.2103 -1.2103 -0.7150 -0.7150 0.5275 0.5275 0.5275 0.5275 0.6410 0.6410 5.7695 5.7695 5.7892 5.7892 5.7892 5.7892 10.9447 10.9447 10.9447 10.9447 11.5058 11.5058 14.9870 14.9870 Writing output data file WO3.save init_run : 0.66s CPU 0.82s WALL ( 1 calls) electrons : 67.65s CPU 69.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 67.64s CPU 69.21s 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 : 0.01s CPU 0.03s WALL ( 316 calls) cegterg : 62.36s CPU 63.51s WALL ( 371 calls) Called by sum_band: Called by *egterg: h_psi : 29.51s CPU 30.35s WALL ( 5806 calls) s_psi : 1.26s CPU 1.24s WALL ( 5806 calls) g_psi : 0.11s CPU 0.11s WALL ( 5119 calls) cdiaghg : 29.46s CPU 29.88s WALL ( 5435 calls) cegterg:over : 2.42s CPU 2.45s WALL ( 5119 calls) cegterg:upda : 1.67s CPU 1.62s WALL ( 5119 calls) cegterg:last : 1.02s CPU 1.05s WALL ( 1003 calls) cdiaghg:chol : 1.44s CPU 1.54s WALL ( 5435 calls) cdiaghg:inve : 0.88s CPU 0.96s WALL ( 5435 calls) cdiaghg:para : 1.65s CPU 1.66s WALL ( 10870 calls) Called by h_psi: h_psi:vloc : 26.18s CPU 27.06s WALL ( 5806 calls) h_psi:vnl : 3.26s CPU 3.23s WALL ( 5806 calls) add_vuspsi : 1.56s CPU 1.57s WALL ( 5806 calls) General routines calbec : 1.69s CPU 1.65s WALL ( 5806 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.27s CPU 25.19s WALL ( 546992 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 632 calls) Parallel routines fft_scatter : 12.06s CPU 13.03s WALL ( 547015 calls) PWSCF : 1m18.19s CPU 1m36.32s WALL This run was terminated on: 21: 0:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=