Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:32: 2 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: ./LiAl3.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 52 52 15 1706 1706 261 Max 53 53 16 1709 1709 264 Sum 1885 1885 545 61445 61445 9435 bravais-lattice index = 14 lattice parameter (alat) = 7.5778 a.u. unit-cell volume = 435.1406 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.577801 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 61445 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 442, 20) NL pseudopotentials 0.39 Mb ( 221, 116) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1709) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 442, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.07 Mb ( 116, 2, 20) The potential is recalculated from file : ./LiAl3.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 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 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.8 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.5 secs Computing kpt #: 17 total cpu time spent up to now is 6.8 secs Computing kpt #: 18 total cpu time spent up to now is 7.0 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.5 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.2 secs Computing kpt #: 24 total cpu time spent up to now is 8.4 secs Computing kpt #: 25 total cpu time spent up to now is 8.6 secs Computing kpt #: 26 total cpu time spent up to now is 8.8 secs Computing kpt #: 27 total cpu time spent up to now is 9.0 secs Computing kpt #: 28 total cpu time spent up to now is 9.2 secs Computing kpt #: 29 total cpu time spent up to now is 9.4 secs Computing kpt #: 30 total cpu time spent up to now is 9.6 secs Computing kpt #: 31 total cpu time spent up to now is 9.8 secs Computing kpt #: 32 total cpu time spent up to now is 10.0 secs Computing kpt #: 33 total cpu time spent up to now is 10.2 secs Computing kpt #: 34 total cpu time spent up to now is 10.3 secs Computing kpt #: 35 total cpu time spent up to now is 10.5 secs Computing kpt #: 36 total cpu time spent up to now is 10.7 secs Computing kpt #: 37 total cpu time spent up to now is 10.9 secs Computing kpt #: 38 total cpu time spent up to now is 11.1 secs Computing kpt #: 39 total cpu time spent up to now is 11.3 secs Computing kpt #: 40 total cpu time spent up to now is 11.4 secs Computing kpt #: 41 total cpu time spent up to now is 11.6 secs Computing kpt #: 42 total cpu time spent up to now is 11.8 secs Computing kpt #: 43 total cpu time spent up to now is 12.0 secs Computing kpt #: 44 total cpu time spent up to now is 12.1 secs Computing kpt #: 45 total cpu time spent up to now is 12.3 secs Computing kpt #: 46 total cpu time spent up to now is 12.5 secs Computing kpt #: 47 total cpu time spent up to now is 12.7 secs Computing kpt #: 48 total cpu time spent up to now is 12.9 secs Computing kpt #: 49 total cpu time spent up to now is 13.1 secs Computing kpt #: 50 total cpu time spent up to now is 13.2 secs Computing kpt #: 51 total cpu time spent up to now is 13.4 secs Computing kpt #: 52 total cpu time spent up to now is 13.6 secs Computing kpt #: 53 total cpu time spent up to now is 13.8 secs Computing kpt #: 54 total cpu time spent up to now is 14.0 secs Computing kpt #: 55 total cpu time spent up to now is 14.2 secs Computing kpt #: 56 total cpu time spent up to now is 14.4 secs Computing kpt #: 57 total cpu time spent up to now is 14.6 secs Computing kpt #: 58 total cpu time spent up to now is 14.9 secs Computing kpt #: 59 total cpu time spent up to now is 15.1 secs Computing kpt #: 60 total cpu time spent up to now is 15.3 secs Computing kpt #: 61 total cpu time spent up to now is 15.5 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spent up to now is 18.8 secs Computing kpt #: 78 total cpu time spent up to now is 19.0 secs Computing kpt #: 79 total cpu time spent up to now is 19.3 secs Computing kpt #: 80 total cpu time spent up to now is 19.5 secs Computing kpt #: 81 total cpu time spent up to now is 19.7 secs Computing kpt #: 82 total cpu time spent up to now is 20.0 secs Computing kpt #: 83 total cpu time spent up to now is 20.2 secs Computing kpt #: 84 total cpu time spent up to now is 20.5 secs Computing kpt #: 85 total cpu time spent up to now is 20.7 secs Computing kpt #: 86 total cpu time spent up to now is 20.9 secs Computing kpt #: 87 total cpu time spent up to now is 21.2 secs Computing kpt #: 88 total cpu time spent up to now is 21.4 secs Computing kpt #: 89 total cpu time spent up to now is 21.6 secs Computing kpt #: 90 total cpu time spent up to now is 21.9 secs Computing kpt #: 91 total cpu time spent up to now is 22.1 secs Computing kpt #: 92 total cpu time spent up to now is 22.3 secs Computing kpt #: 93 total cpu time spent up to now is 22.5 secs Computing kpt #: 94 total cpu time spent up to now is 22.8 secs Computing kpt #: 95 total cpu time spent up to now is 23.0 secs Computing kpt #: 96 total cpu time spent up to now is 23.2 secs Computing kpt #: 97 total cpu time spent up to now is 23.4 secs Computing kpt #: 98 total cpu time spent up to now is 23.6 secs Computing kpt #: 99 total cpu time spent up to now is 23.8 secs Computing kpt #: 100 total cpu time spent up to now is 24.1 secs Computing kpt #: 101 total cpu time spent up to now is 24.3 secs Computing kpt #: 102 total cpu time spent up to now is 24.5 secs Computing kpt #: 103 total cpu time spent up to now is 24.8 secs Computing kpt #: 104 total cpu time spent up to now is 25.0 secs Computing kpt #: 105 total cpu time spent up to now is 25.2 secs Computing kpt #: 106 total cpu time spent up to now is 25.5 secs Computing kpt #: 107 total cpu time spent up to now is 25.8 secs Computing kpt #: 108 total cpu time spent up to now is 26.1 secs Computing kpt #: 109 total cpu time spent up to now is 26.3 secs Computing kpt #: 110 total cpu time spent up to now is 26.6 secs Computing kpt #: 111 total cpu time spent up to now is 26.9 secs Computing kpt #: 112 total cpu time spent up to now is 27.2 secs Computing kpt #: 113 total cpu time spent up to now is 27.4 secs Computing kpt #: 114 total cpu time spent up to now is 27.8 secs Computing kpt #: 115 total cpu time spent up to now is 28.1 secs Computing kpt #: 116 total cpu time spent up to now is 28.4 secs Computing kpt #: 117 total cpu time spent up to now is 28.7 secs Computing kpt #: 118 total cpu time spent up to now is 29.0 secs Computing kpt #: 119 total cpu time spent up to now is 29.2 secs Computing kpt #: 120 total cpu time spent up to now is 29.5 secs Computing kpt #: 121 total cpu time spent up to now is 29.7 secs Computing kpt #: 122 total cpu time spent up to now is 30.0 secs Computing kpt #: 123 total cpu time spent up to now is 30.2 secs Computing kpt #: 124 total cpu time spent up to now is 30.4 secs Computing kpt #: 125 total cpu time spent up to now is 30.7 secs Computing kpt #: 126 total cpu time spent up to now is 30.9 secs Computing kpt #: 127 total cpu time spent up to now is 31.1 secs Computing kpt #: 128 total cpu time spent up to now is 31.3 secs Computing kpt #: 129 total cpu time spent up to now is 31.5 secs Computing kpt #: 130 total cpu time spent up to now is 31.8 secs Computing kpt #: 131 total cpu time spent up to now is 32.0 secs Computing kpt #: 132 total cpu time spent up to now is 32.3 secs Computing kpt #: 133 total cpu time spent up to now is 32.5 secs Computing kpt #: 134 total cpu time spent up to now is 32.8 secs Computing kpt #: 135 total cpu time spent up to now is 33.1 secs Computing kpt #: 136 total cpu time spent up to now is 33.4 secs Computing kpt #: 137 total cpu time spent up to now is 33.7 secs Computing kpt #: 138 total cpu time spent up to now is 34.2 secs Computing kpt #: 139 total cpu time spent up to now is 34.5 secs Computing kpt #: 140 total cpu time spent up to now is 34.9 secs Computing kpt #: 141 total cpu time spent up to now is 35.3 secs Computing kpt #: 142 total cpu time spent up to now is 35.6 secs Computing kpt #: 143 total cpu time spent up to now is 35.9 secs Computing kpt #: 144 total cpu time spent up to now is 36.2 secs Computing kpt #: 145 total cpu time spent up to now is 36.5 secs Computing kpt #: 146 total cpu time spent up to now is 36.7 secs Computing kpt #: 147 total cpu time spent up to now is 36.9 secs Computing kpt #: 148 total cpu time spent up to now is 37.2 secs Computing kpt #: 149 total cpu time spent up to now is 37.4 secs Computing kpt #: 150 total cpu time spent up to now is 37.6 secs Computing kpt #: 151 total cpu time spent up to now is 37.8 secs Computing kpt #: 152 total cpu time spent up to now is 38.1 secs Computing kpt #: 153 total cpu time spent up to now is 38.3 secs Computing kpt #: 154 total cpu time spent up 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Computing kpt #: 170 total cpu time spent up to now is 41.9 secs Computing kpt #: 171 total cpu time spent up to now is 42.1 secs Computing kpt #: 172 total cpu time spent up to now is 42.3 secs Computing kpt #: 173 total cpu time spent up to now is 42.5 secs Computing kpt #: 174 total cpu time spent up to now is 42.7 secs Computing kpt #: 175 total cpu time spent up to now is 43.0 secs Computing kpt #: 176 total cpu time spent up to now is 43.3 secs Computing kpt #: 177 total cpu time spent up to now is 43.6 secs Computing kpt #: 178 total cpu time spent up to now is 43.9 secs Computing kpt #: 179 total cpu time spent up to now is 44.1 secs Computing kpt #: 180 total cpu time spent up to now is 44.5 secs Computing kpt #: 181 total cpu time spent up to now is 44.8 secs Computing kpt #: 182 total cpu time spent up to now is 45.1 secs Computing kpt #: 183 total cpu time spent up to now is 45.3 secs Computing kpt #: 184 total cpu time spent up to now is 45.6 secs Computing kpt #: 185 total cpu time spent up to now is 46.0 secs Computing kpt #: 186 total cpu time spent up to now is 46.4 secs Computing kpt #: 187 total cpu time spent up to now is 46.8 secs Computing kpt #: 188 total cpu time spent up to now is 47.1 secs Computing kpt #: 189 total cpu time spent up to now is 47.5 secs Computing kpt #: 190 total cpu time spent up to now is 47.9 secs Computing kpt #: 191 total cpu time spent up to now is 48.3 secs Computing kpt #: 192 total cpu time spent up to now is 48.6 secs Computing kpt #: 193 total cpu time spent up to now is 48.8 secs Computing kpt #: 194 total cpu time spent up to now is 49.2 secs Computing kpt #: 195 total cpu time spent up to now is 49.6 secs Computing kpt #: 196 total cpu time spent up to now is 49.9 secs Computing kpt #: 197 total cpu time spent up to now is 50.3 secs Computing kpt #: 198 total cpu time spent up to now is 50.7 secs Computing kpt #: 199 total cpu time spent up to now is 51.1 secs Computing kpt #: 200 total cpu time spent up to now is 51.6 secs Computing kpt #: 201 total cpu time spent up to now is 52.0 secs Computing kpt #: 202 total cpu time spent up to now is 52.4 secs Computing kpt #: 203 total cpu time spent up to now is 52.9 secs Computing kpt #: 204 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 53.6 secs Computing kpt #: 205 total cpu time spent up to now is 54.0 secs Computing kpt #: 206 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.7 secs Computing kpt #: 207 total cpu time spent up to now is 55.0 secs Computing kpt #: 208 total cpu time spent up to now is 55.2 secs Computing kpt #: 209 total cpu time spent up to now is 55.4 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 56.1 secs Computing kpt #: 211 total cpu time spent up to now is 56.5 secs Computing kpt #: 212 total cpu time spent up to now is 56.9 secs Computing kpt #: 213 total cpu time spent up to now is 57.2 secs Computing kpt #: 214 total cpu time spent up to now is 57.5 secs Computing kpt #: 215 total cpu time spent up to now is 57.7 secs Computing kpt #: 216 total cpu time spent up to now is 58.0 secs Computing kpt #: 217 total cpu time spent up to now is 58.3 secs Computing kpt #: 218 total cpu time spent up to now is 58.6 secs Computing kpt #: 219 total cpu time spent up to now is 58.8 secs Computing kpt #: 220 total cpu time spent up to now is 59.1 secs Computing kpt #: 221 total cpu time spent up to now is 59.3 secs Computing kpt #: 222 total cpu time spent up to now is 59.6 secs Computing kpt #: 223 total cpu time spent up to now is 59.9 secs Computing kpt #: 224 total cpu time spent up to now is 60.1 secs Computing kpt #: 225 total cpu time spent up to now is 60.5 secs Computing kpt #: 226 total cpu time spent up to now is 60.8 secs Computing kpt #: 227 total cpu time spent up to now is 61.2 secs Computing kpt #: 228 total cpu time spent up to now is 61.5 secs Computing kpt #: 229 total cpu time spent up to now is 61.9 secs Computing kpt #: 230 total cpu time spent up to now is 62.2 secs Computing kpt #: 231 total cpu time spent up to now is 62.5 secs Computing kpt #: 232 total cpu time spent up to now is 62.8 secs Computing kpt #: 233 total cpu time spent up to now is 63.0 secs Computing kpt #: 234 total cpu time spent up to now is 63.3 secs Computing kpt #: 235 total cpu time spent up to now is 63.6 secs Computing kpt #: 236 total cpu time spent up to now is 63.9 secs Computing kpt #: 237 total cpu time spent up to now is 64.1 secs Computing kpt #: 238 total cpu time spent up to now is 64.3 secs Computing kpt #: 239 total cpu time spent up to now is 64.6 secs Computing kpt #: 240 total cpu time spent up to now is 64.9 secs Computing kpt #: 241 total cpu time spent up to now is 65.2 secs Computing kpt #: 242 total cpu time spent up to now is 65.5 secs Computing kpt #: 243 total cpu time spent up to now is 65.8 secs Computing kpt #: 244 total cpu time spent up to now is 66.1 secs Computing kpt #: 245 total cpu time spent up to now is 66.3 secs Computing kpt #: 246 total cpu time spent up to now is 66.6 secs Computing kpt #: 247 total cpu time spent up to now is 66.8 secs Computing kpt #: 248 total cpu time spent up to now is 67.1 secs Computing kpt #: 249 total cpu time spent up to now is 67.3 secs Computing kpt #: 250 total cpu time spent up to now is 67.5 secs Computing kpt #: 251 total cpu time spent up to now is 67.8 secs Computing kpt #: 252 total cpu time spent up to now is 67.9 secs Computing kpt #: 253 total cpu time spent up to now is 68.1 secs Computing kpt #: 254 total cpu time spent up to now is 68.3 secs Computing kpt #: 255 total cpu time spent up to now is 68.5 secs Computing kpt #: 256 total cpu time spent up to now is 68.7 secs Computing kpt #: 257 total cpu time spent up to now is 68.9 secs Computing kpt #: 258 total cpu time spent up to now is 69.1 secs Computing kpt #: 259 total cpu time spent up to now is 69.2 secs Computing kpt #: 260 total cpu time spent up to now is 69.4 secs Computing kpt #: 261 total cpu time spent up to now is 69.6 secs Computing kpt #: 262 total cpu time spent up to now is 69.8 secs Computing kpt #: 263 total cpu time spent up to now is 70.0 secs Computing kpt #: 264 total cpu time spent up to now is 70.1 secs Computing kpt #: 265 total cpu time spent up to now is 70.3 secs Computing kpt #: 266 total cpu time spent up to now is 70.6 secs Computing kpt #: 267 total cpu time spent up to now is 70.8 secs Computing kpt #: 268 total cpu time spent up to now is 71.1 secs Computing kpt #: 269 total cpu time spent up to now is 71.3 secs Computing kpt #: 270 total cpu time spent up to now is 71.6 secs Computing kpt #: 271 total cpu time spent up to now is 71.8 secs Computing kpt #: 272 total cpu time spent up to now is 72.0 secs Computing kpt #: 273 total cpu time spent up to now is 72.2 secs Computing kpt #: 274 total cpu time spent up to now is 72.4 secs Computing kpt #: 275 total cpu time spent up to now is 72.6 secs Computing kpt #: 276 total cpu time spent up to now is 72.8 secs Computing kpt #: 277 total cpu time spent up to now is 73.1 secs Computing kpt #: 278 total cpu time spent up to now is 73.3 secs Computing kpt #: 279 total cpu time spent up to now is 73.5 secs Computing kpt #: 280 total cpu time spent up to now is 73.6 secs Computing kpt #: 281 total cpu time spent up to now is 73.8 secs Computing kpt #: 282 total cpu time spent up to now is 74.0 secs Computing kpt #: 283 total cpu time spent up to now is 74.2 secs Computing kpt #: 284 total cpu time spent up to now is 74.4 secs Computing kpt #: 285 total cpu time spent up to now is 74.6 secs Computing kpt #: 286 total cpu time spent up to now is 74.8 secs Computing kpt #: 287 total cpu time spent up to now is 75.0 secs Computing kpt #: 288 total cpu time spent up to now is 75.2 secs Computing kpt #: 289 total cpu time spent up to now is 75.4 secs Computing kpt #: 290 total cpu time spent up to now is 75.6 secs Computing kpt #: 291 total cpu time spent up to now is 75.8 secs Computing kpt #: 292 total cpu time spent up to now is 76.0 secs Computing kpt #: 293 total cpu time spent up to now is 76.2 secs Computing kpt #: 294 total cpu time spent up to now is 76.3 secs Computing kpt #: 295 total cpu time spent up to now is 76.5 secs Computing kpt #: 296 total cpu time spent up to now is 76.8 secs Computing kpt #: 297 total cpu time spent up to now is 77.0 secs Computing kpt #: 298 total cpu time spent up to now is 77.2 secs Computing kpt #: 299 total cpu time spent up to now is 77.5 secs Computing kpt #: 300 total cpu time spent up to now is 77.7 secs Computing kpt #: 301 total cpu time spent up to now is 77.9 secs Computing kpt #: 302 total cpu time spent up to now is 78.2 secs Computing kpt #: 303 total cpu time spent up to now is 78.5 secs Computing kpt #: 304 total cpu time spent up to now is 78.8 secs Computing kpt #: 305 total cpu time spent up to now is 79.1 secs Computing kpt #: 306 total cpu time spent up to now is 79.3 secs ethr = 8.33E-08, avg # of iterations = 22.8 total cpu time spent up to now is 79.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -39.5729 -39.5729 -3.5010 -3.5010 4.4952 4.4952 4.4952 4.4952 4.5044 4.5044 5.7625 5.7625 5.7625 5.7625 7.7795 7.7795 12.7663 12.7663 12.7663 12.7663 k = 0.0000 0.0125-0.0000 ( 7709 PWs) bands (ev): -39.5729 -39.5729 -3.4997 -3.4997 4.4701 4.4701 4.4965 4.4965 4.5032 4.5032 5.7639 5.7639 5.7884 5.7884 7.7842 7.7842 12.6975 12.6975 12.7058 12.7058 k = 0.0000 0.0250-0.0000 ( 7733 PWs) bands (ev): -39.5729 -39.5729 -3.4957 -3.4957 4.3939 4.3939 4.5004 4.5004 4.5067 4.5067 5.7681 5.7681 5.8599 5.8599 7.7986 7.7986 12.5536 12.5536 12.5591 12.5591 k = 0.0000 0.0375-0.0000 ( 7725 PWs) bands (ev): -39.5729 -39.5729 -3.4892 -3.4892 4.2817 4.2817 4.5069 4.5069 4.5131 4.5131 5.7751 5.7751 5.9630 5.9630 7.8232 7.8232 12.3840 12.3840 12.3876 12.3876 k = 0.0000 0.0500-0.0000 ( 7721 PWs) bands (ev): -39.5729 -39.5729 -3.4800 -3.4800 4.1463 4.1463 4.5160 4.5160 4.5222 4.5222 5.7850 5.7850 6.0842 6.0842 7.8592 7.8592 12.2038 12.2038 12.2062 12.2062 k = 0.0000 0.0625-0.0000 ( 7693 PWs) bands (ev): -39.5729 -39.5729 -3.4682 -3.4682 3.9964 3.9964 4.5278 4.5278 4.5340 4.5340 5.7976 5.7976 6.2134 6.2134 7.9078 7.9078 12.0189 12.0189 12.0206 12.0206 k = 0.0000 0.0750-0.0000 ( 7685 PWs) bands (ev): -39.5729 -39.5729 -3.4539 -3.4539 3.8376 3.8376 4.5421 4.5421 4.5483 4.5483 5.8131 5.8131 6.3432 6.3432 7.9708 7.9708 11.8323 11.8323 11.8334 11.8334 k = 0.0000 0.0875-0.0000 ( 7681 PWs) bands (ev): -39.5729 -39.5729 -3.4369 -3.4369 3.6735 3.6735 4.5591 4.5591 4.5653 4.5653 5.8314 5.8314 6.4684 6.4684 8.0498 8.0498 11.6453 11.6453 11.6462 11.6462 k = 0.0000 0.1000-0.0000 ( 7693 PWs) bands (ev): -39.5729 -39.5729 -3.4173 -3.4173 3.5063 3.5063 4.5786 4.5786 4.5849 4.5849 5.8525 5.8525 6.5853 6.5853 8.1463 8.1463 11.4591 11.4591 11.4597 11.4597 k = 0.0000 0.1125-0.0000 ( 7701 PWs) bands (ev): -39.5729 -39.5729 -3.3952 -3.3952 3.3375 3.3375 4.6008 4.6008 4.6070 4.6070 5.8764 5.8764 6.6913 6.6913 8.2613 8.2613 11.2742 11.2742 11.2746 11.2746 k = 0.0000 0.1250-0.0000 ( 7701 PWs) bands (ev): -39.5729 -39.5729 -3.3704 -3.3704 3.1681 3.1681 4.6255 4.6255 4.6318 4.6318 5.9030 5.9030 6.7855 6.7855 8.3948 8.3948 11.0908 11.0908 11.0912 11.0912 k = 0.0000 0.1375-0.0000 ( 7697 PWs) bands (ev): -39.5729 -39.5729 -3.3432 -3.3432 2.9989 2.9989 4.6528 4.6528 4.6592 4.6592 5.9325 5.9325 6.8679 6.8679 8.5458 8.5458 10.9095 10.9095 10.9097 10.9097 k = 0.0000 0.1500-0.0000 ( 7701 PWs) bands (ev): -39.5729 -39.5729 -3.3133 -3.3133 2.8304 2.8304 4.6827 4.6827 4.6891 4.6891 5.9648 5.9648 6.9394 6.9394 8.7129 8.7129 10.7302 10.7302 10.7304 10.7304 k = 0.0000 0.1625-0.0000 ( 7705 PWs) bands (ev): -39.5728 -39.5728 -3.2810 -3.2810 2.6629 2.6629 4.7152 4.7152 4.7216 4.7216 5.9998 5.9998 7.0015 7.0015 8.8942 8.8942 10.5532 10.5532 10.5533 10.5533 k = 0.0000 0.1750-0.0000 ( 7693 PWs) bands (ev): -39.5728 -39.5728 -3.2461 -3.2461 2.4969 2.4969 4.7502 4.7502 4.7567 4.7567 6.0376 6.0376 7.0557 7.0557 9.0876 9.0876 10.3785 10.3785 10.3787 10.3787 k = 0.0000 0.1875-0.0000 ( 7713 PWs) bands (ev): -39.5728 -39.5728 -3.2088 -3.2088 2.3325 2.3325 4.7878 4.7878 4.7944 4.7944 6.0782 6.0782 7.1035 7.1035 9.2914 9.2914 10.2064 10.2064 10.2065 10.2065 k = 0.0000 0.2000-0.0000 ( 7689 PWs) bands (ev): -39.5728 -39.5728 -3.1690 -3.1690 2.1700 2.1700 4.8280 4.8280 4.8346 4.8346 6.1216 6.1216 7.1462 7.1462 9.5039 9.5039 10.0367 10.0367 10.0368 10.0368 k = 0.0000 0.2125-0.0000 ( 7681 PWs) bands (ev): -39.5728 -39.5728 -3.1268 -3.1268 2.0095 2.0095 4.8706 4.8706 4.8773 4.8773 6.1677 6.1677 7.1848 7.1848 9.7237 9.7237 9.8696 9.8696 9.8697 9.8697 k = 0.0000 0.2250-0.0000 ( 7681 PWs) bands (ev): -39.5728 -39.5728 -3.0822 -3.0822 1.8513 1.8513 4.9158 4.9158 4.9226 4.9226 6.2165 6.2165 7.2201 7.2201 9.7051 9.7051 9.7053 9.7053 9.9497 9.9497 k = 0.0000 0.2375-0.0000 ( 7689 PWs) bands (ev): -39.5728 -39.5728 -3.0353 -3.0353 1.6953 1.6953 4.9635 4.9635 4.9704 4.9704 6.2681 6.2681 7.2528 7.2528 9.5433 9.5433 9.5436 9.5436 10.1805 10.1805 k = 0.0000 0.2500-0.0000 ( 7688 PWs) bands (ev): -39.5728 -39.5728 -2.9861 -2.9861 1.5418 1.5418 5.0136 5.0136 5.0206 5.0206 6.3224 6.3224 7.2834 7.2834 9.3842 9.3842 9.3846 9.3846 10.4150 10.4150 k = 0.0000 0.2625-0.0000 ( 7688 PWs) bands (ev): -39.5727 -39.5727 -2.9346 -2.9346 1.3909 1.3909 5.0662 5.0662 5.0733 5.0733 6.3794 6.3794 7.3122 7.3122 9.2280 9.2280 9.2284 9.2284 10.4127 10.4127 k = 0.0000 0.2750-0.0000 ( 7684 PWs) bands (ev): -39.5727 -39.5727 -2.8810 -2.8810 1.2428 1.2428 5.1212 5.1212 5.1285 5.1285 6.4391 6.4391 7.3394 7.3394 9.0745 9.0745 9.0750 9.0750 10.2697 10.2697 k = 0.0000 0.2875-0.0000 ( 7692 PWs) bands (ev): -39.5727 -39.5727 -2.8254 -2.8254 1.0975 1.0975 5.1786 5.1786 5.1860 5.1860 6.5014 6.5014 7.3654 7.3654 8.9239 8.9239 8.9246 8.9246 10.1279 10.1279 k = 0.0000 0.3000-0.0000 ( 7696 PWs) bands (ev): -39.5727 -39.5727 -2.7678 -2.7678 0.9552 0.9552 5.2383 5.2383 5.2458 5.2458 6.5665 6.5665 7.3900 7.3900 8.7762 8.7762 8.7771 8.7771 9.9874 9.9874 k = 0.0000 0.3125-0.0000 ( 7704 PWs) bands (ev): -39.5727 -39.5727 -2.7083 -2.7083 0.8160 0.8160 5.3002 5.3002 5.3080 5.3080 6.6342 6.6342 7.4136 7.4136 8.6316 8.6316 8.6326 8.6326 9.8484 9.8484 k = 0.0000 0.3250-0.0000 ( 7704 PWs) bands (ev): -39.5727 -39.5727 -2.6472 -2.6472 0.6803 0.6803 5.3643 5.3643 5.3723 5.3723 6.7045 6.7045 7.4359 7.4359 8.4901 8.4901 8.4913 8.4913 9.7109 9.7109 k = 0.0000 0.3375-0.0000 ( 7712 PWs) bands (ev): -39.5727 -39.5727 -2.5846 -2.5846 0.5481 0.5481 5.4305 5.4305 5.4387 5.4387 6.7774 6.7774 7.4572 7.4572 8.3517 8.3517 8.3532 8.3532 9.5751 9.5751 k = 0.0000 0.3500-0.0000 ( 7704 PWs) bands (ev): -39.5727 -39.5727 -2.5208 -2.5208 0.4197 0.4197 5.4986 5.4986 5.5071 5.5071 6.8529 6.8529 7.4773 7.4773 8.2167 8.2167 8.2185 8.2185 9.4411 9.4411 k = 0.0000 0.3625-0.0000 ( 7696 PWs) bands (ev): -39.5727 -39.5727 -2.4560 -2.4560 0.2956 0.2956 5.5684 5.5684 5.5773 5.5773 6.9309 6.9309 7.4961 7.4961 8.0852 8.0852 8.0873 8.0873 9.3090 9.3090 k = 0.0000 0.3750-0.0000 ( 7692 PWs) bands (ev): -39.5727 -39.5727 -2.3907 -2.3907 0.1760 0.1760 5.6397 5.6397 5.6491 5.6491 7.0114 7.0114 7.5137 7.5137 7.9575 7.9575 7.9600 7.9600 9.1790 9.1790 k = 0.0000 0.3875-0.0000 ( 7708 PWs) bands (ev): -39.5727 -39.5727 -2.3254 -2.3254 0.0615 0.0615 5.7123 5.7123 5.7221 5.7221 7.0942 7.0943 7.5299 7.5299 7.8338 7.8338 7.8368 7.8368 9.0511 9.0511 k = 0.0000 0.4000-0.0000 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -2.2607 -2.2607 -0.0472 -0.0472 5.7855 5.7855 5.7959 5.7959 7.1795 7.1795 7.5447 7.5447 7.7147 7.7147 7.7182 7.7182 8.9256 8.9256 k = 0.0000 0.4125-0.0000 ( 7688 PWs) bands (ev): -39.5726 -39.5726 -2.1975 -2.1975 -0.1493 -0.1493 5.8589 5.8589 5.8700 5.8700 7.2669 7.2669 7.5577 7.5577 7.6010 7.6010 7.6048 7.6048 8.8024 8.8024 k = 0.0000 0.4250-0.0000 ( 7696 PWs) bands (ev): -39.5726 -39.5726 -2.1369 -2.1369 -0.2436 -0.2436 5.9314 5.9314 5.9434 5.9434 7.3563 7.3563 7.4922 7.4922 7.4976 7.4976 7.5702 7.5702 8.6820 8.6820 k = 0.0000 0.4375-0.0000 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -2.0801 -2.0801 -0.3289 -0.3289 6.0018 6.0018 6.0147 6.0147 7.3916 7.3916 7.3976 7.3976 7.4476 7.4476 7.5801 7.5801 8.5647 8.5647 k = 0.0000 0.4500-0.0000 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -2.0291 -2.0291 -0.4032 -0.4032 6.0680 6.0680 6.0821 6.0821 7.3003 7.3003 7.3075 7.3075 7.5395 7.5395 7.5885 7.5885 8.4511 8.4511 k = 0.0000 0.4625-0.0000 ( 7676 PWs) bands (ev): -39.5726 -39.5726 -1.9858 -1.9858 -0.4647 -0.4647 6.1271 6.1271 6.1425 6.1425 7.2212 7.2212 7.2298 7.2298 7.5950 7.5950 7.6313 7.6313 8.3425 8.3425 k = 0.0000 0.4750-0.0000 ( 7676 PWs) bands (ev): -39.5726 -39.5726 -1.9526 -1.9526 -0.5109 -0.5109 6.1751 6.1751 6.1918 6.1918 7.1586 7.1586 7.1685 7.1685 7.5997 7.5997 7.7195 7.7195 8.2424 8.2424 k = 0.0000 0.4875-0.0000 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9316 -1.9316 -0.5397 -0.5397 6.2069 6.2069 6.2247 6.2247 7.1177 7.1177 7.1286 7.1286 7.6026 7.6026 7.7944 7.7944 8.1602 8.1602 k = 0.0000 0.5000-0.0000 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9243 -1.9243 -0.5495 -0.5495 6.2182 6.2182 6.2363 6.2363 7.1033 7.1033 7.1147 7.1147 7.6035 7.6035 7.8284 7.8284 8.1239 8.1239 k = 0.0000 0.5000-0.0000 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9243 -1.9243 -0.5495 -0.5495 6.2182 6.2182 6.2363 6.2363 7.1033 7.1033 7.1147 7.1147 7.6035 7.6035 7.8284 7.8284 8.1239 8.1239 k = 0.0125 0.5000-0.0000 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9229 -1.9229 -0.5484 -0.5484 6.1970 6.1970 6.2311 6.2311 7.0744 7.0744 7.1112 7.1112 7.6212 7.6212 7.8606 7.8606 8.1377 8.1377 k = 0.0250 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5726 -39.5726 -1.9187 -1.9187 -0.5451 -0.5451 6.1214 6.1214 6.2331 6.2331 6.9874 6.9874 7.1145 7.1145 7.6663 7.6663 7.9434 7.9434 8.1815 8.1815 k = 0.0375 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5726 -39.5726 -1.9116 -1.9116 -0.5395 -0.5395 6.0070 6.0070 6.2392 6.2392 6.8690 6.8690 7.1210 7.1210 7.7217 7.7217 8.0540 8.0540 8.2597 8.2597 k = 0.0500 0.5000-0.0000 ( 7682 PWs) bands (ev): -39.5726 -39.5726 -1.9017 -1.9017 -0.5316 -0.5316 5.8673 5.8673 6.2480 6.2480 6.7342 6.7342 7.1301 7.1301 7.7736 7.7736 8.1773 8.1773 8.3741 8.3741 k = 0.0625 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5726 -39.5726 -1.8890 -1.8890 -0.5216 -0.5216 5.7116 5.7116 6.2595 6.2595 6.5907 6.5907 7.1420 7.1420 7.8170 7.8170 8.3056 8.3056 8.5203 8.5203 k = 0.0750 0.5000-0.0000 ( 7688 PWs) bands (ev): -39.5726 -39.5726 -1.8735 -1.8735 -0.5093 -0.5093 5.5461 5.5461 6.2736 6.2736 6.4424 6.4424 7.1564 7.1564 7.8535 7.8535 8.4346 8.4346 8.6910 8.6910 k = 0.0875 0.5000-0.0000 ( 7684 PWs) bands (ev): -39.5726 -39.5726 -1.8551 -1.8551 -0.4948 -0.4948 5.3745 5.3745 6.2868 6.2868 6.2950 6.2950 7.1735 7.1735 7.8860 7.8860 8.5619 8.5619 8.8791 8.8791 k = 0.1000 0.5000-0.0000 ( 7684 PWs) bands (ev): -39.5726 -39.5726 -1.8339 -1.8339 -0.4781 -0.4781 5.1993 5.1993 6.1391 6.1391 6.3098 6.3098 7.1932 7.1932 7.9167 7.9167 8.6858 8.6858 9.0800 9.0800 k = 0.1125 0.5000-0.0000 ( 7696 PWs) bands (ev): -39.5726 -39.5726 -1.8099 -1.8099 -0.4593 -0.4593 5.0223 5.0223 5.9866 5.9866 6.3316 6.3316 7.2154 7.2154 7.9474 7.9474 8.8052 8.8052 9.2904 9.2904 k = 0.1250 0.5000-0.0000 ( 7700 PWs) bands (ev): -39.5726 -39.5726 -1.7831 -1.7831 -0.4383 -0.4383 4.8445 4.8445 5.8342 5.8342 6.3560 6.3560 7.2403 7.2403 7.9789 7.9789 8.9192 8.9192 9.5082 9.5082 k = 0.1375 0.5000-0.0000 ( 7696 PWs) bands (ev): -39.5726 -39.5726 -1.7535 -1.7535 -0.4152 -0.4152 4.6667 4.6667 5.6824 5.6824 6.3830 6.3830 7.2678 7.2678 8.0118 8.0118 9.0273 9.0273 9.7318 9.7318 k = 0.1500 0.5000-0.0000 ( 7698 PWs) bands (ev): -39.5726 -39.5726 -1.7210 -1.7210 -0.3900 -0.3900 4.4896 4.4896 5.5316 5.5316 6.4125 6.4125 7.2978 7.2978 8.0465 8.0465 9.1291 9.1291 9.9604 9.9604 k = 0.1625 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5725 -39.5725 -1.6858 -1.6858 -0.3627 -0.3627 4.3135 4.3135 5.3821 5.3821 6.4446 6.4446 7.3304 7.3304 8.0834 8.0834 9.2245 9.2245 10.1933 10.1933 k = 0.1750 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5725 -39.5725 -1.6478 -1.6478 -0.3334 -0.3334 4.1387 4.1387 5.2342 5.2342 6.4792 6.4792 7.3655 7.3655 8.1225 8.1225 9.3135 9.3135 10.4298 10.4298 k = 0.1875 0.5000-0.0000 ( 7686 PWs) bands (ev): -39.5725 -39.5725 -1.6070 -1.6070 -0.3021 -0.3021 3.9655 3.9655 5.0879 5.0879 6.5164 6.5164 7.4031 7.4031 8.1639 8.1639 9.3962 9.3962 10.6695 10.6695 k = 0.2000 0.5000-0.0000 ( 7682 PWs) bands (ev): -39.5725 -39.5725 -1.5634 -1.5634 -0.2689 -0.2689 3.7941 3.7941 4.9436 4.9436 6.5561 6.5561 7.4432 7.4432 8.2078 8.2078 9.4729 9.4729 10.9121 10.9121 k = 0.2125 0.5000-0.0000 ( 7670 PWs) bands (ev): -39.5725 -39.5725 -1.5170 -1.5170 -0.2339 -0.2339 3.6246 3.6246 4.8015 4.8015 6.5983 6.5983 7.4858 7.4858 8.2542 8.2542 9.5438 9.5438 11.1572 11.1572 k = 0.2250 0.5000-0.0000 ( 7670 PWs) bands (ev): -39.5725 -39.5725 -1.4679 -1.4679 -0.1970 -0.1970 3.4571 3.4571 4.6616 4.6616 6.6431 6.6431 7.5308 7.5308 8.3031 8.3031 9.6094 9.6094 11.3210 11.3210 k = 0.2375 0.5000-0.0000 ( 7668 PWs) bands (ev): -39.5725 -39.5725 -1.4160 -1.4160 -0.1584 -0.1584 3.2918 3.2918 4.5241 4.5241 6.6903 6.6903 7.5782 7.5782 8.3545 8.3545 9.6700 9.6700 11.1612 11.1612 k = 0.2500 0.5000-0.0000 ( 7684 PWs) bands (ev): -39.5725 -39.5725 -1.3614 -1.3614 -0.1182 -0.1182 3.1287 3.1287 4.3893 4.3893 6.7400 6.7400 7.6280 7.6280 8.4085 8.4085 9.7260 9.7260 11.0040 11.0040 k = 0.2625 0.5000-0.0000 ( 7668 PWs) bands (ev): -39.5725 -39.5725 -1.3041 -1.3041 -0.0764 -0.0764 2.9680 2.9680 4.2572 4.2572 6.7922 6.7922 7.6800 7.6800 8.4651 8.4651 9.7778 9.7778 10.8496 10.8496 k = 0.2750 0.5000-0.0000 ( 7670 PWs) bands (ev): -39.5724 -39.5724 -1.2440 -1.2440 -0.0332 -0.0332 2.8096 2.8096 4.1281 4.1281 6.8468 6.8468 7.7343 7.7343 8.5243 8.5243 9.8258 9.8258 10.6979 10.6979 k = 0.2875 0.5000-0.0000 ( 7668 PWs) bands (ev): -39.5724 -39.5724 -1.1813 -1.1813 0.0112 0.0112 2.6537 2.6537 4.0021 4.0021 6.9038 6.9038 7.7906 7.7906 8.5860 8.5860 9.8703 9.8703 10.5491 10.5491 k = 0.3000 0.5000-0.0000 ( 7662 PWs) bands (ev): -39.5724 -39.5724 -1.1159 -1.1159 0.0567 0.0567 2.5003 2.5003 3.8795 3.8795 6.9632 6.9632 7.8491 7.8491 8.6503 8.6503 9.9115 9.9115 10.4031 10.4031 k = 0.3125 0.5000-0.0000 ( 7662 PWs) bands (ev): -39.5724 -39.5724 -1.0478 -1.0478 0.1032 0.1032 2.3496 2.3496 3.7606 3.7606 7.0250 7.0250 7.9094 7.9094 8.7171 8.7171 9.9496 9.9496 10.2600 10.2600 k = 0.3250 0.5000-0.0000 ( 7674 PWs) bands (ev): -39.5724 -39.5724 -0.9772 -0.9772 0.1503 0.1503 2.2014 2.2014 3.6454 3.6454 7.0889 7.0889 7.9715 7.9715 8.7865 8.7865 9.9849 9.9849 10.1199 10.1199 k = 0.3375 0.5000-0.0000 ( 7680 PWs) bands (ev): -39.5724 -39.5724 -0.9041 -0.9041 0.1979 0.1979 2.0560 2.0560 3.5345 3.5345 7.1551 7.1551 8.0352 8.0352 8.8583 8.8583 9.9828 9.9828 10.0177 10.0177 k = 0.3500 0.5000-0.0000 ( 7680 PWs) bands (ev): -39.5724 -39.5724 -0.8284 -0.8284 0.2455 0.2455 1.9134 1.9134 3.4280 3.4280 7.2233 7.2233 8.1002 8.1002 8.9326 8.9326 9.8489 9.8489 10.0476 10.0476 k = 0.3625 0.5000-0.0000 ( 7676 PWs) bands (ev): -39.5724 -39.5724 -0.7504 -0.7504 0.2929 0.2929 1.7737 1.7737 3.3264 3.3264 7.2936 7.2936 8.1663 8.1663 9.0094 9.0094 9.7183 9.7183 10.0752 10.0752 k = 0.3750 0.5000-0.0000 ( 7670 PWs) bands (ev): -39.5724 -39.5724 -0.6701 -0.6701 0.3396 0.3396 1.6370 1.6370 3.2301 3.2301 7.3655 7.3655 8.2330 8.2330 9.0885 9.0885 9.5912 9.5912 10.1003 10.1003 k = 0.3875 0.5000-0.0000 ( 7672 PWs) bands (ev): -39.5724 -39.5724 -0.5877 -0.5877 0.3852 0.3852 1.5036 1.5036 3.1397 3.1397 7.4391 7.4391 8.2999 8.2999 9.1698 9.1698 9.4678 9.4678 10.1231 10.1231 k = 0.4000 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5724 -39.5724 -0.5033 -0.5033 0.4289 0.4289 1.3736 1.3736 3.0557 3.0557 7.5137 7.5137 8.3663 8.3663 9.2534 9.2534 9.3484 9.3484 10.1435 10.1435 k = 0.4125 0.5000-0.0000 ( 7684 PWs) bands (ev): -39.5724 -39.5724 -0.4175 -0.4175 0.4703 0.4703 1.2474 1.2474 2.9788 2.9788 7.5891 7.5891 8.4314 8.4314 9.2336 9.2336 9.3389 9.3389 10.1615 10.1615 k = 0.4250 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5724 -39.5724 -0.3306 -0.3306 0.5086 0.5086 1.1255 1.1255 2.9098 2.9098 7.6643 7.6643 8.4940 8.4940 9.1242 9.1242 9.4262 9.4262 10.1772 10.1772 k = 0.4375 0.5000-0.0000 ( 7700 PWs) bands (ev): -39.5724 -39.5724 -0.2435 -0.2435 0.5429 0.5429 1.0089 1.0089 2.8494 2.8494 7.7383 7.7383 8.5528 8.5528 9.0214 9.0214 9.5147 9.5147 10.1905 10.1905 k = 0.4500 0.5000-0.0000 ( 7696 PWs) bands (ev): -39.5723 -39.5723 -0.1579 -0.1579 0.5725 0.5725 0.8990 0.8990 2.7984 2.7984 7.8091 7.8091 8.6059 8.6059 8.9269 8.9269 9.6036 9.6036 10.2015 10.2015 k = 0.4625 0.5000-0.0000 ( 7688 PWs) bands (ev): -39.5723 -39.5723 -0.0764 -0.0764 0.5966 0.5966 0.7987 0.7987 2.7577 2.7577 7.8738 7.8738 8.6511 8.6511 8.8438 8.8438 9.6913 9.6913 10.1565 10.1565 k = 0.4750 0.5000-0.0000 ( 7684 PWs) bands (ev): -39.5723 -39.5723 -0.0043 -0.0043 0.6144 0.6144 0.7132 0.7132 2.7280 2.7280 7.9279 7.9279 8.6860 8.6860 8.7766 8.7766 9.7737 9.7737 10.1079 10.1079 k = 0.4875 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0487 0.0487 0.6253 0.6253 0.6522 0.6522 2.7099 2.7099 7.9649 7.9649 8.7081 8.7081 8.7317 8.7317 9.8407 9.8407 10.0775 10.0775 k = 0.5000 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0689 0.0689 0.6275 0.6275 0.6308 0.6308 2.7038 2.7038 7.9782 7.9782 8.7157 8.7157 8.7158 8.7158 9.8692 9.8692 10.0672 10.0672 k = 0.5000 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0689 0.0689 0.6275 0.6275 0.6308 0.6308 2.7038 2.7038 7.9782 7.9782 8.7157 8.7157 8.7158 8.7158 9.8692 9.8692 10.0672 10.0672 k = 0.4911 0.4911-0.0000 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0482 0.0482 0.6304 0.6304 0.6476 0.6476 2.7100 2.7100 7.9645 7.9645 8.7171 8.7171 8.7230 8.7230 9.8400 9.8400 10.0778 10.0778 k = 0.4821 0.4821-0.0000 ( 7684 PWs) bands (ev): -39.5723 -39.5723 -0.0074 -0.0074 0.6348 0.6348 0.6956 0.6956 2.7287 2.7287 7.9254 7.9254 8.7211 8.7211 8.7431 8.7431 9.7705 9.7705 10.1093 10.1093 k = 0.4732 0.4732-0.0000 ( 7700 PWs) bands (ev): -39.5723 -39.5723 -0.0853 -0.0853 0.6420 0.6420 0.7612 0.7612 2.7597 2.7597 7.8656 7.8656 8.7277 8.7277 8.7721 8.7721 9.6837 9.6837 10.1607 10.1607 k = 0.4643 0.4643-0.0000 ( 7704 PWs) bands (ev): -39.5724 -39.5724 -0.1762 -0.1762 0.6521 0.6521 0.8348 0.8348 2.8030 2.8030 7.7905 7.7905 8.7371 8.7371 8.8062 8.8062 9.5898 9.5898 10.2307 10.2307 k = 0.4554 0.4554-0.0000 ( 7688 PWs) bands (ev): -39.5723 -39.5723 -0.2745 -0.2745 0.6650 0.6650 0.9112 0.9112 2.8585 2.8585 7.7046 7.7046 8.7491 8.7491 8.8425 8.8425 9.4928 9.4928 10.2516 10.2516 k = 0.4464 0.4464-0.0000 ( 7686 PWs) bands (ev): -39.5724 -39.5724 -0.3772 -0.3772 0.6808 0.6808 0.9874 0.9874 2.9261 2.9261 7.6112 7.6112 8.7637 8.7637 8.8795 8.8795 9.3947 9.3947 10.2650 10.2650 k = 0.4375 0.4375-0.0000 ( 7674 PWs) bands (ev): -39.5723 -39.5723 -0.4823 -0.4823 0.6994 0.6994 1.0618 1.0618 3.0052 3.0052 7.5128 7.5128 8.7811 8.7811 8.9167 8.9167 9.2965 9.2965 10.2808 10.2808 k = 0.4286 0.4286-0.0000 ( 7674 PWs) bands (ev): -39.5724 -39.5724 -0.5888 -0.5888 0.7209 0.7209 1.1338 1.1338 3.0955 3.0955 7.4110 7.4110 8.8011 8.8011 8.9541 8.9541 9.1987 9.1987 10.2989 10.2989 k = 0.4196 0.4196-0.0000 ( 7668 PWs) bands (ev): -39.5724 -39.5724 -0.6958 -0.6958 0.7453 0.7453 1.2030 1.2030 3.1965 3.1965 7.3073 7.3073 8.8237 8.8237 8.9917 8.9917 9.1016 9.1016 10.3193 10.3193 k = 0.4107 0.4107-0.0000 ( 7654 PWs) bands (ev): -39.5724 -39.5724 -0.8027 -0.8027 0.7725 0.7725 1.2695 1.2695 3.3074 3.3074 7.2025 7.2025 8.8490 8.8490 9.0057 9.0057 9.0300 9.0300 10.3419 10.3419 k = 0.4018 0.4018-0.0000 ( 7652 PWs) bands (ev): -39.5724 -39.5724 -0.9091 -0.9091 0.8026 0.8026 1.3336 1.3336 3.4276 3.4276 7.0973 7.0973 8.8769 8.8769 8.9111 8.9111 9.0693 9.0693 10.3667 10.3667 k = 0.3929 0.3929-0.0000 ( 7656 PWs) bands (ev): -39.5724 -39.5724 -1.0147 -1.0147 0.8355 0.8355 1.3956 1.3956 3.5563 3.5563 6.9924 6.9924 8.8175 8.8175 8.9079 8.9079 9.1097 9.1097 10.3935 10.3935 k = 0.3839 0.3839-0.0000 ( 7666 PWs) bands (ev): -39.5724 -39.5724 -1.1191 -1.1191 0.8713 0.8713 1.4560 1.4560 3.6928 3.6928 6.8881 6.8881 8.7259 8.7259 8.9411 8.9411 9.1518 9.1518 10.4223 10.4223 k = 0.3750 0.3750-0.0000 ( 7670 PWs) bands (ev): -39.5724 -39.5724 -1.2223 -1.2223 0.9099 0.9099 1.5150 1.5150 3.8364 3.8364 6.7849 6.7849 8.6359 8.6359 8.9771 8.9771 9.1955 9.1955 10.4529 10.4529 k = 0.3661 0.3661-0.0000 ( 7660 PWs) bands (ev): -39.5724 -39.5724 -1.3240 -1.3240 0.9514 0.9514 1.5733 1.5733 3.9865 3.9865 6.6829 6.6829 8.5478 8.5478 9.0158 9.0158 9.2412 9.2412 10.4851 10.4851 k = 0.3571 0.3571-0.0000 ( 7652 PWs) bands (ev): -39.5724 -39.5724 -1.4240 -1.4240 0.9957 0.9957 1.6311 1.6311 4.1423 4.1423 6.5824 6.5824 8.4616 8.4616 9.0571 9.0571 9.2889 9.2889 10.5187 10.5187 k = 0.3482 0.3482-0.0000 ( 7656 PWs) bands (ev): -39.5724 -39.5724 -1.5223 -1.5223 1.0428 1.0428 1.6888 1.6888 4.3034 4.3034 6.4835 6.4835 8.3775 8.3775 9.1011 9.1011 9.3389 9.3389 10.5532 10.5532 k = 0.3393 0.3393-0.0000 ( 7655 PWs) bands (ev): -39.5724 -39.5724 -1.6187 -1.6187 1.0928 1.0928 1.7467 1.7467 4.4691 4.4691 6.3865 6.3865 8.2957 8.2957 9.1478 9.1478 9.3911 9.3911 10.5882 10.5882 k = 0.3304 0.3304-0.0000 ( 7643 PWs) bands (ev): -39.5725 -39.5725 -1.7132 -1.7132 1.1455 1.1455 1.8051 1.8051 4.6390 4.6390 6.2914 6.2914 8.2164 8.2164 9.1972 9.1972 9.4457 9.4457 10.6228 10.6228 k = 0.3214 0.3214-0.0000 ( 7645 PWs) bands (ev): -39.5725 -39.5725 -1.8056 -1.8056 1.2011 1.2011 1.8642 1.8642 4.8125 4.8125 6.1983 6.1983 8.1396 8.1396 9.2492 9.2492 9.5027 9.5027 10.6560 10.6560 k = 0.3125 0.3125-0.0000 ( 7645 PWs) bands (ev): -39.5725 -39.5725 -1.8959 -1.8959 1.2595 1.2595 1.9243 1.9243 4.9890 4.9890 6.1074 6.1074 8.0658 8.0658 9.3038 9.3038 9.5623 9.5623 10.6859 10.6859 k = 0.3036 0.3036-0.0000 ( 7665 PWs) bands (ev): -39.5725 -39.5725 -1.9841 -1.9841 1.3207 1.3207 1.9854 1.9854 5.1680 5.1680 6.0187 6.0187 7.9951 7.9951 9.3612 9.3612 9.6243 9.6243 10.7096 10.7096 k = 0.2946 0.2946-0.0000 ( 7671 PWs) bands (ev): -39.5725 -39.5725 -2.0700 -2.0700 1.3846 1.3846 2.0477 2.0477 5.3487 5.3487 5.9322 5.9322 7.9283 7.9283 9.4212 9.4212 9.6889 9.6889 10.7224 10.7224 k = 0.2857 0.2857-0.0000 ( 7677 PWs) bands (ev): -39.5725 -39.5725 -2.1537 -2.1537 1.4513 1.4513 2.1114 2.1114 5.5302 5.5302 5.8481 5.8481 7.8657 7.8657 9.4839 9.4839 9.7562 9.7562 10.7164 10.7164 k = 0.2768 0.2768-0.0000 ( 7677 PWs) bands (ev): -39.5726 -39.5726 -2.2350 -2.2350 1.5208 1.5208 2.1765 2.1765 5.7108 5.7108 5.7669 5.7669 7.8086 7.8086 9.5492 9.5492 9.8260 9.8260 10.6813 10.6813 k = 0.2679 0.2679-0.0000 ( 7681 PWs) bands (ev): -39.5726 -39.5726 -2.3140 -2.3140 1.5931 1.5931 2.2432 2.2432 5.6865 5.6865 5.8910 5.8910 7.7582 7.7582 9.6172 9.6172 9.8985 9.8985 10.6069 10.6069 k = 0.2589 0.2589-0.0000 ( 7697 PWs) bands (ev): -39.5726 -39.5726 -2.3907 -2.3907 1.6680 1.6680 2.3114 2.3114 5.6096 5.6096 6.0657 6.0657 7.7167 7.7167 9.6879 9.6879 9.9736 9.9736 10.4915 10.4915 k = 0.2500 0.2500-0.0000 ( 7701 PWs) bands (ev): -39.5726 -39.5726 -2.4649 -2.4649 1.7457 1.7457 2.3812 2.3812 5.5351 5.5351 6.2326 6.2326 7.6876 7.6876 9.7612 9.7612 10.0514 10.0514 10.3427 10.3427 k = 0.2411 0.2411-0.0000 ( 7689 PWs) bands (ev): -39.5726 -39.5726 -2.5366 -2.5366 1.8261 1.8261 2.4527 2.4527 5.4630 5.4630 6.3863 6.3863 7.6757 7.6757 9.8371 9.8371 10.1318 10.1318 10.1717 10.1717 k = 0.2321 0.2321-0.0000 ( 7687 PWs) bands (ev): -39.5726 -39.5726 -2.6060 -2.6060 1.9092 1.9092 2.5259 2.5259 5.3934 5.3934 6.5199 6.5199 7.6879 7.6879 9.9153 9.9153 9.9877 9.9877 10.2149 10.2149 k = 0.2232 0.2232-0.0000 ( 7703 PWs) bands (ev): -39.5727 -39.5727 -2.6728 -2.6728 1.9950 1.9950 2.6007 2.6007 5.3264 5.3264 6.6254 6.6254 7.7317 7.7317 9.7946 9.7946 9.9975 9.9975 10.3007 10.3007 k = 0.2143 0.2143-0.0000 ( 7701 PWs) bands (ev): -39.5727 -39.5727 -2.7371 -2.7371 2.0834 2.0834 2.6772 2.6772 5.2619 5.2619 6.6973 6.6973 7.8123 7.8123 9.5983 9.5983 10.0814 10.0814 10.2627 10.2627 k = 0.2054 0.2054-0.0000 ( 7703 PWs) bands (ev): -39.5727 -39.5727 -2.7989 -2.7989 2.1744 2.1744 2.7554 2.7554 5.1999 5.1999 6.7360 6.7360 7.9288 7.9288 9.3999 9.3999 10.1020 10.1020 10.1680 10.1680 k = 0.1964 0.1964-0.0000 ( 7701 PWs) bands (ev): -39.5727 -39.5727 -2.8582 -2.8582 2.2681 2.2681 2.8352 2.8352 5.1405 5.1405 6.7472 6.7472 8.0749 8.0749 9.2008 9.2008 9.9437 9.9437 10.2573 10.2573 k = 0.1875 0.1875-0.0000 ( 7681 PWs) bands (ev): -39.5727 -39.5727 -2.9150 -2.9150 2.3643 2.3643 2.9166 2.9166 5.0837 5.0837 6.7384 6.7384 8.2418 8.2418 9.0020 9.0020 9.7895 9.7895 10.3493 10.3493 k = 0.1786 0.1786-0.0000 ( 7691 PWs) bands (ev): -39.5727 -39.5727 -2.9691 -2.9691 2.4630 2.4630 2.9995 2.9995 5.0295 5.0295 6.7158 6.7158 8.4210 8.4210 8.8041 8.8041 9.6421 9.6421 10.4439 10.4439 k = 0.1696 0.1696-0.0000 ( 7699 PWs) bands (ev): -39.5728 -39.5728 -3.0207 -3.0207 2.5641 2.5641 3.0840 3.0840 4.9779 4.9779 6.6838 6.6838 8.6018 8.6018 8.6089 8.6089 9.5071 9.5071 10.5412 10.5412 k = 0.1607 0.1607-0.0000 ( 7687 PWs) bands (ev): -39.5728 -39.5728 -3.0697 -3.0697 2.6677 2.6677 3.1697 3.1697 4.9288 4.9288 6.6454 6.6454 8.4126 8.4126 8.7707 8.7707 9.3992 9.3992 10.6411 10.6411 k = 0.1518 0.1518-0.0000 ( 7687 PWs) bands (ev): -39.5728 -39.5728 -3.1161 -3.1161 2.7736 2.7736 3.2568 3.2568 4.8824 4.8824 6.6023 6.6023 8.2197 8.2197 8.8774 8.8774 9.3631 9.3631 10.7437 10.7437 k = 0.1429 0.1429-0.0000 ( 7699 PWs) bands (ev): -39.5728 -39.5728 -3.1599 -3.1599 2.8819 2.8819 3.3450 3.3450 4.8387 4.8387 6.5557 6.5557 8.0291 8.0291 8.8678 8.8678 9.4533 9.4533 10.8489 10.8489 k = 0.1339 0.1339-0.0000 ( 7695 PWs) bands (ev): -39.5728 -39.5728 -3.2011 -3.2011 2.9922 2.9922 3.4341 3.4341 4.7975 4.7975 6.5063 6.5063 7.8409 7.8409 8.7833 8.7833 9.6280 9.6280 10.9568 10.9568 k = 0.1250 0.1250-0.0000 ( 7705 PWs) bands (ev): -39.5728 -39.5728 -3.2396 -3.2396 3.1047 3.1047 3.5241 3.5241 4.7590 4.7590 6.4545 6.4545 7.6554 7.6554 8.6762 8.6762 9.8345 9.8345 11.0673 11.0673 k = 0.1161 0.1161-0.0000 ( 7707 PWs) bands (ev): -39.5728 -39.5728 -3.2755 -3.2755 3.2190 3.2190 3.6145 3.6145 4.7231 4.7231 6.4004 6.4004 7.4728 7.4728 8.5651 8.5651 10.0541 10.0541 11.1804 11.1804 k = 0.1071 0.1071-0.0000 ( 7703 PWs) bands (ev): -39.5729 -39.5729 -3.3088 -3.3088 3.3350 3.3350 3.7052 3.7052 4.6899 4.6899 6.3444 6.3444 7.2934 7.2934 8.4564 8.4564 10.2804 10.2804 11.2961 11.2961 k = 0.0982 0.0982-0.0000 ( 7693 PWs) bands (ev): -39.5729 -39.5729 -3.3395 -3.3395 3.4525 3.4525 3.7957 3.7957 4.6593 4.6593 6.2865 6.2865 7.1175 7.1175 8.3530 8.3530 10.5106 10.5106 11.4144 11.4144 k = 0.0893 0.0893-0.0000 ( 7691 PWs) bands (ev): -39.5729 -39.5729 -3.3675 -3.3675 3.5711 3.5711 3.8856 3.8856 4.6314 4.6314 6.2271 6.2271 6.9454 6.9454 8.2563 8.2563 10.7430 10.7430 11.5353 11.5353 k = 0.0804 0.0804-0.0000 ( 7695 PWs) bands (ev): -39.5729 -39.5729 -3.3928 -3.3928 3.6903 3.6903 3.9743 3.9743 4.6061 4.6061 6.1664 6.1664 6.7777 6.7777 8.1673 8.1673 10.9765 10.9765 11.6588 11.6588 k = 0.0714 0.0714-0.0000 ( 7691 PWs) bands (ev): -39.5729 -39.5729 -3.4155 -3.4155 3.8096 3.8096 4.0610 4.0610 4.5835 4.5835 6.1049 6.1049 6.6151 6.6151 8.0868 8.0868 11.2101 11.2101 11.7847 11.7847 k = 0.0625 0.0625-0.0000 ( 7693 PWs) bands (ev): -39.5729 -39.5729 -3.4355 -3.4355 3.9279 3.9279 4.1447 4.1447 4.5635 4.5635 6.0436 6.0436 6.4584 6.4584 8.0151 8.0151 11.4428 11.4428 11.9131 11.9131 k = 0.0536 0.0536-0.0000 ( 7701 PWs) bands (ev): -39.5729 -39.5729 -3.4529 -3.4529 4.0440 4.0440 4.2243 4.2243 4.5462 4.5462 5.9835 5.9835 6.3090 6.3090 7.9527 7.9527 11.6735 11.6735 12.0438 12.0438 k = 0.0446 0.0446-0.0000 ( 7701 PWs) bands (ev): -39.5729 -39.5729 -3.4676 -3.4676 4.1559 4.1559 4.2980 4.2980 4.5316 4.5316 5.9261 5.9261 6.1689 6.1689 7.8998 7.8998 11.9005 11.9005 12.1767 12.1767 k = 0.0357 0.0357-0.0000 ( 7721 PWs) bands (ev): -39.5729 -39.5729 -3.4796 -3.4796 4.2607 4.2607 4.3638 4.3638 4.5196 4.5196 5.8735 5.8735 6.0410 6.0410 7.8565 7.8565 12.1217 12.1217 12.3113 12.3113 k = 0.0268 0.0268-0.0000 ( 7733 PWs) bands (ev): -39.5729 -39.5729 -3.4889 -3.4889 4.3540 4.3540 4.4195 4.4195 4.5104 4.5104 5.8282 5.8282 5.9296 5.9296 7.8228 7.8228 12.3335 12.3335 12.4469 12.4469 k = 0.0179 0.0179-0.0000 ( 7735 PWs) bands (ev): -39.5729 -39.5729 -3.4956 -3.4956 4.4296 4.4296 4.4621 4.4621 4.5039 4.5039 5.7928 5.7928 5.8410 5.8410 7.7987 7.7987 12.5292 12.5292 12.5814 12.5814 k = 0.0089 0.0089-0.0000 ( 7709 PWs) bands (ev): -39.5729 -39.5729 -3.4996 -3.4996 4.4792 4.4792 4.4887 4.4887 4.5011 4.5011 5.7703 5.7703 5.7829 5.7829 7.7843 7.7843 12.6917 12.6917 12.7067 12.7067 k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -39.5729 -39.5729 -3.5010 -3.5010 4.4952 4.4952 4.4952 4.4952 4.5044 4.5044 5.7625 5.7625 5.7625 5.7625 7.7795 7.7795 12.7663 12.7663 12.7663 12.7663 k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -39.5729 -39.5729 -3.5010 -3.5010 4.4952 4.4952 4.4952 4.4952 4.5044 4.5044 5.7625 5.7625 5.7625 5.7625 7.7795 7.7795 12.7663 12.7663 12.7663 12.7663 k = 0.0074 0.0074 0.0074 ( 7716 PWs) bands (ev): -39.5729 -39.5729 -3.4996 -3.4996 4.4835 4.4835 4.4873 4.4873 4.4977 4.4977 5.7768 5.7768 5.7769 5.7769 7.7843 7.7843 12.6928 12.6928 12.7026 12.7026 k = 0.0147 0.0147 0.0147 ( 7728 PWs) bands (ev): -39.5729 -39.5729 -3.4955 -3.4955 4.4499 4.4499 4.4553 4.4553 4.4874 4.4874 5.8184 5.8184 5.8187 5.8187 7.7989 7.7989 12.5486 12.5486 12.5567 12.5567 k = 0.0221 0.0221 0.0221 ( 7716 PWs) bands (ev): -39.5729 -39.5729 -3.4887 -3.4887 4.3982 4.3982 4.4037 4.4037 4.4731 4.4731 5.8835 5.8835 5.8840 5.8840 7.8231 7.8231 12.3827 12.3827 12.3896 12.3896 k = 0.0294 0.0294 0.0294 ( 7710 PWs) bands (ev): -39.5729 -39.5729 -3.4792 -3.4792 4.3328 4.3328 4.3381 4.3381 4.4538 4.4538 5.9677 5.9677 5.9684 5.9684 7.8564 7.8564 12.2064 12.2064 12.2124 12.2124 k = 0.0368 0.0368 0.0368 ( 7704 PWs) bands (ev): -39.5729 -39.5729 -3.4670 -3.4670 4.2578 4.2578 4.2630 4.2630 4.4296 4.4296 6.0668 6.0668 6.0677 6.0677 7.8985 7.8985 12.0235 12.0235 12.0290 12.0290 k = 0.0441 0.0441 0.0441 ( 7698 PWs) bands (ev): -39.5729 -39.5729 -3.4520 -3.4520 4.1764 4.1764 4.1814 4.1814 4.4009 4.4009 6.1775 6.1775 6.1786 6.1786 7.9490 7.9490 11.8362 11.8362 11.8413 11.8413 k = 0.0515 0.0515 0.0515 ( 7692 PWs) bands (ev): -39.5729 -39.5729 -3.4343 -3.4343 4.0911 4.0911 4.0959 4.0959 4.3681 4.3681 6.2976 6.2976 6.2989 6.2989 8.0073 8.0073 11.6459 11.6459 11.6507 11.6507 k = 0.0588 0.0588 0.0588 ( 7692 PWs) bands (ev): -39.5729 -39.5729 -3.4140 -3.4140 4.0035 4.0035 4.0081 4.0081 4.3318 4.3318 6.4253 6.4253 6.4267 6.4267 8.0727 8.0727 11.4535 11.4535 11.4580 11.4580 k = 0.0662 0.0662 0.0662 ( 7686 PWs) bands (ev): -39.5729 -39.5729 -3.3909 -3.3909 3.9148 3.9148 3.9194 3.9194 4.2923 4.2923 6.5592 6.5592 6.5607 6.5607 8.1447 8.1447 11.2598 11.2598 11.2641 11.2641 k = 0.0735 0.0735 0.0735 ( 7688 PWs) bands (ev): -39.5729 -39.5729 -3.3650 -3.3650 3.8261 3.8261 3.8305 3.8305 4.2500 4.2500 6.6985 6.6985 6.7001 6.7001 8.2224 8.2224 11.0654 11.0654 11.0696 11.0696 k = 0.0809 0.0809 0.0809 ( 7688 PWs) bands (ev): -39.5729 -39.5729 -3.3365 -3.3365 3.7378 3.7378 3.7421 3.7421 4.2055 4.2055 6.8424 6.8424 6.8441 6.8441 8.3052 8.3052 10.8708 10.8708 10.8749 10.8749 k = 0.0882 0.0882 0.0882 ( 7691 PWs) bands (ev): -39.5728 -39.5728 -3.3053 -3.3053 3.6505 3.6505 3.6548 3.6548 4.1590 4.1590 6.9904 6.9904 6.9922 6.9922 8.3920 8.3920 10.6765 10.6765 10.6805 10.6805 k = 0.0956 0.0956 0.0956 ( 7685 PWs) bands (ev): -39.5728 -39.5728 -3.2713 -3.2713 3.5646 3.5646 3.5688 3.5688 4.1110 4.1110 7.1420 7.1420 7.1438 7.1438 8.4819 8.4819 10.4829 10.4829 10.4868 10.4868 k = 0.1029 0.1029 0.1029 ( 7685 PWs) bands (ev): -39.5728 -39.5728 -3.2347 -3.2347 3.4804 3.4804 3.4844 3.4844 4.0618 4.0618 7.2969 7.2969 7.2987 7.2987 8.5736 8.5736 10.2904 10.2904 10.2943 10.2943 k = 0.1103 0.1103 0.1103 ( 7691 PWs) bands (ev): -39.5728 -39.5728 -3.1953 -3.1953 3.3979 3.3979 3.4019 3.4019 4.0118 4.0118 7.4545 7.4545 7.4563 7.4563 8.6655 8.6655 10.0995 10.0995 10.1035 10.1035 k = 0.1176 0.1176 0.1176 ( 7691 PWs) bands (ev): -39.5728 -39.5728 -3.1533 -3.1533 3.3175 3.3175 3.3215 3.3215 3.9610 3.9610 7.6143 7.6143 7.6161 7.6161 8.7553 8.7553 9.9108 9.9108 9.9148 9.9148 k = 0.1250 0.1250 0.1250 ( 7685 PWs) bands (ev): -39.5728 -39.5728 -3.1085 -3.1085 3.2393 3.2393 3.2432 3.2432 3.9099 3.9099 7.7756 7.7756 7.7774 7.7774 8.8403 8.8403 9.7250 9.7250 9.7291 9.7291 k = 0.1324 0.1324 0.1324 ( 7673 PWs) bands (ev): -39.5728 -39.5728 -3.0611 -3.0611 3.1633 3.1633 3.1671 3.1671 3.8586 3.8586 7.9372 7.9372 7.9388 7.9388 8.9163 8.9163 9.5434 9.5434 9.5476 9.5476 k = 0.1397 0.1397 0.1397 ( 7676 PWs) bands (ev): -39.5727 -39.5727 -3.0109 -3.0109 3.0896 3.0896 3.0935 3.0935 3.8074 3.8074 8.0965 8.0965 8.0980 8.0980 8.9781 8.9781 9.3685 9.3685 9.3729 9.3729 k = 0.1471 0.1471 0.1471 ( 7676 PWs) bands (ev): -39.5727 -39.5727 -2.9581 -2.9581 3.0184 3.0184 3.0222 3.0222 3.7563 3.7563 8.2480 8.2480 8.2491 8.2491 9.0197 9.0197 9.2059 9.2059 9.2107 9.2107 k = 0.1544 0.1544 0.1544 ( 7697 PWs) bands (ev): -39.5727 -39.5727 -2.9026 -2.9026 2.9497 2.9497 2.9534 2.9534 3.7055 3.7055 8.3767 8.3767 8.3773 8.3773 9.0354 9.0354 9.0707 9.0707 9.0762 9.0762 k = 0.1618 0.1618 0.1618 ( 7679 PWs) bands (ev): -39.5727 -39.5727 -2.8444 -2.8444 2.8834 2.8834 2.8871 2.8871 3.6552 3.6552 8.4432 8.4432 8.4432 8.4432 9.0024 9.0024 9.0080 9.0080 9.0224 9.0224 k = 0.1691 0.1691 0.1691 ( 7679 PWs) bands (ev): -39.5727 -39.5727 -2.7835 -2.7835 2.8198 2.8198 2.8235 2.8235 3.6054 3.6054 8.4029 8.4029 8.4034 8.4034 8.9810 8.9810 9.0453 9.0453 9.0508 9.0508 k = 0.1765 0.1765 0.1765 ( 7679 PWs) bands (ev): -39.5727 -39.5727 -2.7200 -2.7200 2.7587 2.7587 2.7624 2.7624 3.5563 3.5563 8.2852 8.2852 8.2864 8.2864 8.9166 8.9166 9.1702 9.1702 9.1750 9.1750 k = 0.1838 0.1838 0.1838 ( 7679 PWs) bands (ev): -39.5726 -39.5726 -2.6538 -2.6538 2.7003 2.7003 2.7039 2.7039 3.5080 3.5080 8.1367 8.1367 8.1384 8.1384 8.8343 8.8343 9.3306 9.3306 9.3350 9.3350 k = 0.1912 0.1912 0.1912 ( 7670 PWs) bands (ev): -39.5726 -39.5726 -2.5849 -2.5849 2.6446 2.6446 2.6482 2.6482 3.4605 3.4605 7.9770 7.9770 7.9790 7.9790 8.7394 8.7394 9.5069 9.5069 9.5110 9.5110 k = 0.1985 0.1985 0.1985 ( 7655 PWs) bands (ev): -39.5726 -39.5726 -2.5134 -2.5134 2.5915 2.5915 2.5951 2.5951 3.4138 3.4138 7.8133 7.8133 7.8155 7.8155 8.6358 8.6358 9.6917 9.6917 9.6957 9.6957 k = 0.2059 0.2059 0.2059 ( 7661 PWs) bands (ev): -39.5726 -39.5726 -2.4393 -2.4393 2.5412 2.5412 2.5447 2.5447 3.3681 3.3681 7.6485 7.6485 7.6508 7.6508 8.5262 8.5262 9.8824 9.8824 9.8862 9.8862 k = 0.2132 0.2132 0.2132 ( 7661 PWs) bands (ev): -39.5726 -39.5726 -2.3625 -2.3625 2.4936 2.4936 2.4971 2.4971 3.3234 3.3234 7.4840 7.4840 7.4864 7.4864 8.4125 8.4125 10.0774 10.0774 10.0812 10.0812 k = 0.2206 0.2206 0.2206 ( 7679 PWs) bands (ev): -39.5726 -39.5726 -2.2830 -2.2830 2.4487 2.4487 2.4522 2.4522 3.2797 3.2797 7.3205 7.3205 7.3231 7.3231 8.2962 8.2962 10.2759 10.2759 10.2797 10.2797 k = 0.2279 0.2279 0.2279 ( 7679 PWs) bands (ev): -39.5725 -39.5725 -2.2010 -2.2010 2.4066 2.4066 2.4100 2.4100 3.2370 3.2370 7.1586 7.1586 7.1612 7.1612 8.1781 8.1781 10.4776 10.4776 10.4814 10.4814 k = 0.2353 0.2353 0.2353 ( 7679 PWs) bands (ev): -39.5725 -39.5725 -2.1163 -2.1163 2.3672 2.3672 2.3706 2.3706 3.1955 3.1955 6.9984 6.9984 7.0011 7.0011 8.0587 8.0587 10.6821 10.6821 10.6859 10.6859 k = 0.2426 0.2426 0.2426 ( 7673 PWs) bands (ev): -39.5725 -39.5725 -2.0290 -2.0290 2.3306 2.3306 2.3340 2.3340 3.1550 3.1550 6.8402 6.8402 6.8429 6.8429 7.9385 7.9385 10.8893 10.8893 10.8931 10.8931 k = 0.2500 0.2500 0.2500 ( 7679 PWs) bands (ev): -39.5725 -39.5725 -1.9392 -1.9392 2.2968 2.2968 2.3002 2.3002 3.1157 3.1157 6.6841 6.6841 6.6869 6.6869 7.8176 7.8176 11.0989 11.0989 11.1028 11.1028 k = 0.2574 0.2574 0.2574 ( 7673 PWs) bands (ev): -39.5725 -39.5725 -1.8467 -1.8467 2.2658 2.2658 2.2692 2.2692 3.0776 3.0776 6.5302 6.5302 6.5330 6.5330 7.6961 7.6961 11.2097 11.2097 11.3109 11.3109 k = 0.2647 0.2647 0.2647 ( 7673 PWs) bands (ev): -39.5724 -39.5724 -1.7517 -1.7517 2.2376 2.2376 2.2409 2.2409 3.0406 3.0406 6.3786 6.3786 6.3815 6.3815 7.5742 7.5742 11.0289 11.0289 11.5251 11.5251 k = 0.2721 0.2721 0.2721 ( 7679 PWs) bands (ev): -39.5724 -39.5724 -1.6542 -1.6542 2.2122 2.2122 2.2155 2.2155 3.0048 3.0048 6.2294 6.2294 6.2323 6.2323 7.4516 7.4516 10.8319 10.8319 11.7414 11.7414 k = 0.2794 0.2794 0.2794 ( 7679 PWs) bands (ev): -39.5724 -39.5724 -1.5541 -1.5541 2.1896 2.1896 2.1928 2.1928 2.9701 2.9701 6.0826 6.0826 6.0856 6.0856 7.3282 7.3282 10.6287 10.6287 11.9597 11.9597 k = 0.2868 0.2868 0.2868 ( 7682 PWs) bands (ev): -39.5724 -39.5724 -1.4514 -1.4514 2.1698 2.1698 2.1730 2.1730 2.9367 2.9367 5.9383 5.9383 5.9413 5.9413 7.2040 7.2040 10.4246 10.4246 12.1799 12.1799 k = 0.2941 0.2941 0.2941 ( 7676 PWs) bands (ev): -39.5724 -39.5724 -1.3463 -1.3463 2.1528 2.1528 2.1560 2.1560 2.9044 2.9044 5.7964 5.7964 5.7995 5.7995 7.0786 7.0786 10.2225 10.2225 12.4019 12.4020 k = 0.3015 0.3015 0.3015 ( 7670 PWs) bands (ev): -39.5723 -39.5723 -1.2387 -1.2387 2.1386 2.1386 2.1418 2.1418 2.8734 2.8734 5.6571 5.6571 5.6602 5.6602 6.9519 6.9519 10.0241 10.0241 12.6257 12.6257 k = 0.3088 0.3088 0.3088 ( 7682 PWs) bands (ev): -39.5723 -39.5723 -1.1286 -1.1286 2.1273 2.1273 2.1304 2.1304 2.8435 2.8435 5.5204 5.5204 5.5235 5.5235 6.8235 6.8235 9.8308 9.8308 12.8510 12.8511 k = 0.3162 0.3162 0.3162 ( 7685 PWs) bands (ev): -39.5723 -39.5723 -1.0161 -1.0161 2.1187 2.1187 2.1218 2.1218 2.8149 2.8149 5.3862 5.3862 5.3894 5.3894 6.6932 6.6932 9.6433 9.6433 13.0779 13.0782 k = 0.3235 0.3235 0.3235 ( 7679 PWs) bands (ev): -39.5723 -39.5723 -0.9012 -0.9012 2.1129 2.1129 2.1160 2.1160 2.7874 2.7874 5.2547 5.2547 5.2579 5.2579 6.5607 6.5607 9.4625 9.4625 13.3061 13.3063 k = 0.3309 0.3309 0.3309 ( 7679 PWs) bands (ev): -39.5723 -39.5723 -0.7840 -0.7840 2.1100 2.1100 2.1130 2.1130 2.7612 2.7612 5.1259 5.1259 5.1291 5.1291 6.4257 6.4257 9.2890 9.2890 13.5354 13.5355 k = 0.3382 0.3382 0.3382 ( 7676 PWs) bands (ev): -39.5723 -39.5723 -0.6643 -0.6643 2.1098 2.1098 2.1128 2.1128 2.7362 2.7362 4.9997 4.9997 5.0030 5.0030 6.2881 6.2881 9.1231 9.1231 13.7659 13.7663 k = 0.3456 0.3456 0.3456 ( 7682 PWs) bands (ev): -39.5722 -39.5722 -0.5424 -0.5424 2.1125 2.1125 2.1154 2.1154 2.7124 2.7124 4.8763 4.8763 4.8796 4.8796 6.1476 6.1476 8.9654 8.9654 13.9972 13.9972 k = 0.3529 0.3529 0.3529 ( 7688 PWs) bands (ev): -39.5722 -39.5722 -0.4183 -0.4183 2.1179 2.1179 2.1208 2.1208 2.6899 2.6899 4.7556 4.7556 4.7590 4.7590 6.0042 6.0042 8.8161 8.8161 14.2293 14.2296 k = 0.3603 0.3603 0.3603 ( 7697 PWs) bands (ev): -39.5722 -39.5722 -0.2920 -0.2920 2.1260 2.1260 2.1289 2.1289 2.6685 2.6685 4.6377 4.6377 4.6411 4.6411 5.8578 5.8578 8.6753 8.6753 14.4620 14.4669 k = 0.3676 0.3676 0.3676 ( 7691 PWs) bands (ev): -39.5722 -39.5722 -0.1635 -0.1635 2.1369 2.1369 2.1398 2.1398 2.6484 2.6484 4.5225 4.5225 4.5260 4.5260 5.7083 5.7083 8.5433 8.5433 14.6948 14.6948 k = 0.3750 0.3750 0.3750 ( 7691 PWs) bands (ev): -39.5722 -39.5722 -0.0330 -0.0330 2.1506 2.1506 2.1533 2.1533 2.6296 2.6296 4.4103 4.4103 4.4138 4.4138 5.5560 5.5560 8.4200 8.4200 14.9278 14.9279 k = 0.3824 0.3824 0.3824 ( 7691 PWs) bands (ev): -39.5722 -39.5722 0.0994 0.0994 2.1669 2.1669 2.1696 2.1696 2.6120 2.6120 4.3008 4.3008 4.3045 4.3045 5.4009 5.4009 8.3054 8.3054 15.1604 15.1604 k = 0.3897 0.3897 0.3897 ( 7700 PWs) bands (ev): -39.5722 -39.5722 0.2337 0.2337 2.1859 2.1859 2.1886 2.1886 2.5957 2.5957 4.1944 4.1944 4.1980 4.1980 5.2434 5.2434 8.1993 8.1993 15.3928 15.3983 k = 0.3971 0.3971 0.3971 ( 7700 PWs) bands (ev): -39.5722 -39.5722 0.3697 0.3697 2.2076 2.2076 2.2101 2.2101 2.5807 2.5807 4.0908 4.0908 4.0946 4.0946 5.0838 5.0838 8.1016 8.1016 15.6241 15.6243 k = 0.4044 0.4044 0.4044 ( 7697 PWs) bands (ev): -39.5722 -39.5722 0.5072 0.5072 2.2318 2.2318 2.2343 2.2343 2.5671 2.5671 3.9904 3.9904 3.9942 3.9942 4.9224 4.9224 8.0121 8.0121 15.8543 15.8543 k = 0.4118 0.4118 0.4118 ( 7697 PWs) bands (ev): -39.5721 -39.5721 0.6459 0.6459 2.2585 2.2585 2.2609 2.2609 2.5550 2.5550 3.8930 3.8930 3.8969 3.8969 4.7597 4.7597 7.9306 7.9306 16.0830 16.0830 k = 0.4191 0.4191 0.4191 ( 7700 PWs) bands (ev): -39.5721 -39.5721 0.7857 0.7857 2.2876 2.2876 2.2899 2.2899 2.5444 2.5444 3.7988 3.7988 3.8028 3.8028 4.5961 4.5961 7.8567 7.8567 16.3096 16.3096 k = 0.4265 0.4265 0.4265 ( 7688 PWs) bands (ev): -39.5721 -39.5721 0.9260 0.9260 2.3190 2.3190 2.3212 2.3212 2.5355 2.5355 3.7080 3.7080 3.7122 3.7122 4.4322 4.4322 7.7902 7.7902 16.5338 16.5338 k = 0.4338 0.4338 0.4338 ( 7682 PWs) bands (ev): -39.5721 -39.5721 1.0664 1.0664 2.3525 2.3525 2.3546 2.3546 2.5285 2.5285 3.6207 3.6207 3.6250 3.6250 4.2686 4.2686 7.7309 7.7309 16.7549 16.7549 k = 0.4412 0.4412 0.4412 ( 7682 PWs) bands (ev): -39.5721 -39.5721 1.2060 1.2060 2.3879 2.3879 2.3899 2.3899 2.5238 2.5238 3.5372 3.5372 3.5416 3.5416 4.1060 4.1060 7.6785 7.6785 16.9723 16.9723 k = 0.4485 0.4485 0.4485 ( 7682 PWs) bands (ev): -39.5721 -39.5721 1.3438 1.3438 2.4248 2.4248 2.4266 2.4266 2.5218 2.5218 3.4578 3.4578 3.4624 3.4624 3.9451 3.9451 7.6328 7.6328 17.1852 17.1852 k = 0.4559 0.4559 0.4559 ( 7670 PWs) bands (ev): -39.5721 -39.5721 1.4780 1.4780 2.4628 2.4628 2.4643 2.4643 2.5232 2.5232 3.3831 3.3831 3.3878 3.3878 3.7873 3.7873 7.5936 7.5936 17.3925 17.3925 k = 0.4632 0.4632 0.4632 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.6062 1.6062 2.5010 2.5010 2.5023 2.5023 2.5293 2.5293 3.3137 3.3137 3.3187 3.3187 3.6341 3.6341 7.5607 7.5607 17.5926 17.5927 k = 0.4706 0.4706 0.4706 ( 7667 PWs) bands (ev): -39.5721 -39.5721 1.7245 1.7245 2.5382 2.5382 2.5391 2.5391 2.5415 2.5415 3.2510 3.2510 3.2562 3.2562 3.4878 3.4878 7.5341 7.5341 17.7835 17.7835 k = 0.4779 0.4779 0.4779 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.8276 1.8276 2.5611 2.5611 2.5727 2.5727 2.5734 2.5734 3.1966 3.1966 3.2022 3.2022 3.3526 3.3526 7.5134 7.5134 17.9608 17.9664 k = 0.4853 0.4853 0.4853 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9085 1.9085 2.5881 2.5881 2.6017 2.6017 2.6021 2.6021 3.1535 3.1535 3.1593 3.1593 3.2359 3.2359 7.4988 7.4988 18.1179 18.1186 k = 0.4926 0.4926 0.4926 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9603 1.9603 2.6158 2.6158 2.6215 2.6215 2.6217 2.6217 3.1251 3.1251 3.1305 3.1305 3.1517 3.1517 7.4900 7.4900 18.2403 18.2420 k = 0.5000 0.5000 0.5000 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9781 1.9781 2.6287 2.6287 2.6287 2.6287 2.6287 2.6287 3.1151 3.1151 3.1151 3.1151 3.1247 3.1247 7.4871 7.4871 18.2920 18.2920 k = 0.5000 0.5000 0.5000 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9781 1.9781 2.6287 2.6287 2.6287 2.6287 2.6287 2.6287 3.1151 3.1151 3.1151 3.1151 3.1247 3.1247 7.4871 7.4871 18.2920 18.2920 k = 0.4911 0.5000 0.4911 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9607 1.9607 2.6056 2.6056 2.6238 2.6238 2.6301 2.6301 3.1190 3.1190 3.1400 3.1400 3.1473 3.1473 7.4899 7.4899 18.2414 18.2417 k = 0.4821 0.5000 0.4821 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9111 1.9111 2.5462 2.5462 2.6138 2.6138 2.6344 2.6344 3.1237 3.1237 3.2025 3.2025 3.2169 3.2169 7.4985 7.4985 18.1116 18.1116 k = 0.4732 0.5000 0.4732 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.8355 1.8355 2.4666 2.4666 2.6057 2.6057 2.6416 2.6416 3.1307 3.1307 3.2850 3.2850 3.3200 3.3200 7.5129 7.5129 17.9413 17.9413 k = 0.4643 0.5000 0.4643 ( 7674 PWs) bands (ev): -39.5721 -39.5721 1.7415 1.7415 2.3772 2.3772 2.6031 2.6031 2.6516 2.6516 3.1404 3.1404 3.3783 3.3783 3.4445 3.4445 7.5331 7.5331 17.7512 17.7512 k = 0.4554 0.5000 0.4554 ( 7672 PWs) bands (ev): -39.5721 -39.5721 1.6353 1.6353 2.2828 2.2828 2.6062 2.6062 2.6646 2.6646 3.1528 3.1528 3.4772 3.4772 3.5833 3.5833 7.5592 7.5592 17.5501 17.5501 k = 0.4464 0.5000 0.4464 ( 7674 PWs) bands (ev): -39.5721 -39.5721 1.5216 1.5216 2.1862 2.1862 2.6146 2.6146 2.6803 2.6803 3.1681 3.1681 3.5794 3.5794 3.7324 3.7324 7.5911 7.5911 17.3420 17.3420 k = 0.4375 0.5000 0.4375 ( 7674 PWs) bands (ev): -39.5721 -39.5721 1.4037 1.4037 2.0887 2.0887 2.6275 2.6275 2.6990 2.6990 3.1860 3.1860 3.6832 3.6832 3.8893 3.8893 7.6290 7.6290 17.1289 17.1290 k = 0.4286 0.5000 0.4286 ( 7670 PWs) bands (ev): -39.5721 -39.5721 1.2835 1.2835 1.9912 1.9912 2.6445 2.6445 2.7204 2.7204 3.2067 3.2067 3.7878 3.7878 4.0523 4.0523 7.6730 7.6730 16.9123 16.9123 k = 0.4196 0.5000 0.4196 ( 7682 PWs) bands (ev): -39.5721 -39.5721 1.1624 1.1624 1.8940 1.8940 2.6650 2.6650 2.7448 2.7448 3.2302 3.2302 3.8926 3.8926 4.2206 4.2206 7.7230 7.7230 16.6930 16.6930 k = 0.4107 0.5000 0.4107 ( 7686 PWs) bands (ev): -39.5721 -39.5721 1.0415 1.0415 1.7977 1.7977 2.6889 2.6889 2.7719 2.7719 3.2565 3.2565 3.9972 3.9972 4.3933 4.3933 7.7793 7.7793 16.4717 16.4717 k = 0.4018 0.5000 0.4018 ( 7688 PWs) bands (ev): -39.5721 -39.5721 0.9213 0.9213 1.7024 1.7024 2.7159 2.7159 2.8020 2.8020 3.2855 3.2855 4.1011 4.1011 4.5701 4.5701 7.8418 7.8418 16.2489 16.2489 k = 0.3929 0.5000 0.3929 ( 7692 PWs) bands (ev): -39.5721 -39.5721 0.8023 0.8023 1.6084 1.6084 2.7460 2.7460 2.8348 2.8348 3.3173 3.3173 4.2043 4.2043 4.7505 4.7505 7.9106 7.9106 16.0251 16.0251 k = 0.3839 0.5000 0.3839 ( 7692 PWs) bands (ev): -39.5721 -39.5721 0.6849 0.6849 1.5157 1.5157 2.7790 2.7790 2.8705 2.8705 3.3518 3.3518 4.3063 4.3063 4.9343 4.9343 7.9858 7.9858 15.8006 15.8006 k = 0.3750 0.5000 0.3750 ( 7696 PWs) bands (ev): -39.5722 -39.5722 0.5693 0.5693 1.4245 1.4245 2.8150 2.8150 2.9090 2.9090 3.3891 3.3891 4.4070 4.4070 5.1213 5.1213 8.0674 8.0674 15.5758 15.5758 k = 0.3661 0.5000 0.3661 ( 7692 PWs) bands (ev): -39.5722 -39.5722 0.4556 0.4556 1.3350 1.3350 2.8538 2.8538 2.9503 2.9503 3.4292 3.4292 4.5064 4.5064 5.3114 5.3114 8.1555 8.1555 15.3509 15.3509 k = 0.3571 0.5000 0.3571 ( 7704 PWs) bands (ev): -39.5722 -39.5722 0.3441 0.3441 1.2471 1.2471 2.8954 2.8954 2.9944 2.9944 3.4720 3.4720 4.6041 4.6041 5.5044 5.5044 8.2499 8.2499 15.1260 15.1260 k = 0.3482 0.5000 0.3482 ( 7702 PWs) bands (ev): -39.5722 -39.5722 0.2348 0.2348 1.1609 1.1609 2.9398 2.9398 3.0413 3.0413 3.5175 3.5175 4.7003 4.7003 5.7003 5.7003 8.3508 8.3508 14.9015 14.9015 k = 0.3393 0.5000 0.3393 ( 7702 PWs) bands (ev): -39.5722 -39.5722 0.1279 0.1279 1.0766 1.0766 2.9870 2.9870 3.0910 3.0910 3.5659 3.5659 4.7948 4.7948 5.8989 5.8989 8.4581 8.4581 14.6771 14.6772 k = 0.3304 0.5000 0.3304 ( 7692 PWs) bands (ev): -39.5722 -39.5722 0.0234 0.0234 0.9941 0.9941 3.0370 3.0370 3.1434 3.1434 3.6169 3.6169 4.8875 4.8875 6.1001 6.1001 8.5716 8.5716 14.4516 14.4517 k = 0.3214 0.5000 0.3214 ( 7696 PWs) bands (ev): -39.5722 -39.5722 -0.0786 -0.0786 0.9136 0.9136 3.0896 3.0896 3.1986 3.1986 3.6708 3.6708 4.9785 4.9785 6.3039 6.3039 8.6913 8.6913 14.2171 14.2172 k = 0.3125 0.5000 0.3125 ( 7672 PWs) bands (ev): -39.5722 -39.5722 -0.1781 -0.1781 0.8350 0.8350 3.1451 3.1451 3.2565 3.2565 3.7273 3.7273 5.0678 5.0678 6.5102 6.5102 8.8171 8.8171 13.9785 13.9785 k = 0.3036 0.5000 0.3036 ( 7672 PWs) bands (ev): -39.5722 -39.5722 -0.2751 -0.2751 0.7583 0.7583 3.2032 3.2032 3.3172 3.3172 3.7867 3.7867 5.1553 5.1553 6.7191 6.7191 8.9487 8.9487 13.7406 13.7406 k = 0.2946 0.5000 0.2946 ( 7672 PWs) bands (ev): -39.5723 -39.5723 -0.3694 -0.3694 0.6837 0.6837 3.2641 3.2641 3.3805 3.3805 3.8487 3.8487 5.2413 5.2413 6.9303 6.9303 9.0862 9.0862 13.5043 13.5043 k = 0.2857 0.5000 0.2857 ( 7662 PWs) bands (ev): -39.5723 -39.5723 -0.4611 -0.4611 0.6111 0.6111 3.3276 3.3276 3.4466 3.4466 3.9136 3.9136 5.3256 5.3256 7.1439 7.1439 9.2292 9.2292 13.2698 13.2698 k = 0.2768 0.5000 0.2768 ( 7674 PWs) bands (ev): -39.5723 -39.5723 -0.5502 -0.5502 0.5406 0.5406 3.3938 3.3938 3.5153 3.5153 3.9811 3.9811 5.4085 5.4085 7.3598 7.3598 9.3775 9.3775 13.0372 13.0372 k = 0.2679 0.5000 0.2679 ( 7664 PWs) bands (ev): -39.5723 -39.5723 -0.6366 -0.6366 0.4722 0.4722 3.4628 3.4628 3.5866 3.5866 4.0514 4.0514 5.4899 5.4899 7.5780 7.5780 9.5309 9.5309 12.8066 12.8066 k = 0.2589 0.5000 0.2589 ( 7668 PWs) bands (ev): -39.5723 -39.5723 -0.7202 -0.7202 0.4059 0.4059 3.5343 3.5343 3.6606 3.6606 4.1245 4.1245 5.5699 5.5699 7.7984 7.7984 9.6892 9.6892 12.5782 12.5782 k = 0.2500 0.5000 0.2500 ( 7660 PWs) bands (ev): -39.5723 -39.5723 -0.8012 -0.8012 0.3417 0.3417 3.6085 3.6085 3.7371 3.7371 4.2003 4.2003 5.6486 5.6486 8.0209 8.0209 9.8520 9.8520 12.3521 12.3521 k = 0.2411 0.5000 0.2411 ( 7668 PWs) bands (ev): -39.5723 -39.5723 -0.8794 -0.8794 0.2797 0.2797 3.6854 3.6854 3.8162 3.8162 4.2788 4.2788 5.7261 5.7261 8.2455 8.2455 10.0191 10.0191 12.1283 12.1283 k = 0.2321 0.5000 0.2321 ( 7672 PWs) bands (ev): -39.5724 -39.5724 -0.9549 -0.9549 0.2199 0.2199 3.7649 3.7649 3.8978 3.8978 4.3600 4.3600 5.8024 5.8024 8.4720 8.4720 10.1900 10.1900 11.9071 11.9071 k = 0.2232 0.5000 0.2232 ( 7670 PWs) bands (ev): -39.5724 -39.5724 -1.0276 -1.0276 0.1622 0.1622 3.8470 3.8470 3.9818 3.9818 4.4439 4.4439 5.8776 5.8776 8.7005 8.7005 10.3644 10.3644 11.6884 11.6884 k = 0.2143 0.5000 0.2143 ( 7674 PWs) bands (ev): -39.5724 -39.5724 -1.0975 -1.0975 0.1067 0.1067 3.9316 3.9316 4.0683 4.0683 4.5306 4.5306 5.9517 5.9517 8.9308 8.9308 10.5418 10.5418 11.4725 11.4725 k = 0.2054 0.5000 0.2054 ( 7662 PWs) bands (ev): -39.5724 -39.5724 -1.1646 -1.1646 0.0535 0.0535 4.0188 4.0188 4.1572 4.1572 4.6199 4.6199 6.0247 6.0247 9.1626 9.1626 10.7215 10.7215 11.2594 11.2594 k = 0.1964 0.5000 0.1964 ( 7666 PWs) bands (ev): -39.5724 -39.5724 -1.2290 -1.2290 0.0024 0.0024 4.1086 4.1086 4.2484 4.2484 4.7120 4.7120 6.0966 6.0966 9.3957 9.3957 10.9027 10.9027 11.0496 11.0496 k = 0.1875 0.5000 0.1875 ( 7658 PWs) bands (ev): -39.5724 -39.5724 -1.2905 -1.2905 -0.0464 -0.0464 4.2008 4.2008 4.3419 4.3419 4.8067 4.8067 6.1674 6.1674 9.6294 9.6294 10.8436 10.8436 11.0776 11.0776 k = 0.1786 0.5000 0.1786 ( 7666 PWs) bands (ev): -39.5724 -39.5724 -1.3492 -1.3492 -0.0931 -0.0931 4.2955 4.2955 4.4375 4.4375 4.9041 4.9041 6.2370 6.2370 9.8618 9.8618 10.6434 10.6434 10.8833 10.8833 k = 0.1696 0.5000 0.1696 ( 7678 PWs) bands (ev): -39.5725 -39.5725 -1.4051 -1.4051 -0.1374 -0.1374 4.3926 4.3926 4.5352 4.5352 5.0042 5.0042 6.3054 6.3054 10.0822 10.0822 10.4596 10.4596 10.6917 10.6917 k = 0.1607 0.5000 0.1607 ( 7674 PWs) bands (ev): -39.5725 -39.5725 -1.4582 -1.4582 -0.1795 -0.1795 4.4921 4.4921 4.6349 4.6349 5.1069 5.1069 6.3725 6.3725 10.1637 10.1637 10.4190 10.4190 10.5028 10.5028 k = 0.1518 0.5000 0.1518 ( 7668 PWs) bands (ev): -39.5725 -39.5725 -1.5084 -1.5084 -0.2194 -0.2194 4.5938 4.5938 4.7365 4.7365 5.2122 5.2122 6.4382 6.4382 10.0080 10.0080 10.3166 10.3166 10.4940 10.4940 k = 0.1429 0.5000 0.1429 ( 7688 PWs) bands (ev): -39.5725 -39.5725 -1.5558 -1.5558 -0.2570 -0.2570 4.6978 4.6978 4.8398 4.8398 5.3201 5.3201 6.5024 6.5024 9.8226 9.8226 10.1336 10.1336 10.2989 10.2989 k = 0.1339 0.5000 0.1339 ( 7688 PWs) bands (ev): -39.5725 -39.5725 -1.6003 -1.6003 -0.2924 -0.2924 4.8038 4.8038 4.9445 4.9445 5.4305 5.4305 6.5648 6.5648 9.6356 9.6356 9.9538 9.9538 10.1064 10.1064 k = 0.1250 0.5000 0.1250 ( 7696 PWs) bands (ev): -39.5725 -39.5725 -1.6420 -1.6420 -0.3255 -0.3255 4.9118 4.9118 5.0506 5.0506 5.5435 5.5435 6.6253 6.6253 9.4504 9.4504 9.7774 9.7774 9.9166 9.9166 k = 0.1161 0.5000 0.1161 ( 7692 PWs) bands (ev): -39.5725 -39.5725 -1.6809 -1.6809 -0.3563 -0.3563 5.0215 5.0215 5.1577 5.1577 5.6589 5.6589 6.6836 6.6836 9.2681 9.2681 9.6049 9.6049 9.7295 9.7295 k = 0.1071 0.5000 0.1071 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -1.7168 -1.7168 -0.3849 -0.3849 5.1329 5.1329 5.2655 5.2655 5.7767 5.7767 6.7396 6.7396 9.0893 9.0893 9.4364 9.4364 9.5452 9.5452 k = 0.0982 0.5000 0.0982 ( 7680 PWs) bands (ev): -39.5726 -39.5726 -1.7499 -1.7499 -0.4112 -0.4112 5.2455 5.2455 5.3735 5.3735 5.8967 5.8967 6.7928 6.7928 8.9143 8.9143 9.2725 9.2725 9.3640 9.3640 k = 0.0893 0.5000 0.0893 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -1.7802 -1.7802 -0.4352 -0.4352 5.3591 5.3591 5.4812 5.4812 6.0189 6.0189 6.8431 6.8431 8.7438 8.7438 9.1137 9.1137 9.1858 9.1858 k = 0.0804 0.5000 0.0804 ( 7696 PWs) bands (ev): -39.5726 -39.5726 -1.8076 -1.8076 -0.4569 -0.4569 5.4730 5.4730 5.5879 5.5879 6.1431 6.1431 6.8900 6.8900 8.5782 8.5782 8.9608 8.9608 9.0111 9.0111 k = 0.0714 0.5000 0.0714 ( 7700 PWs) bands (ev): -39.5726 -39.5726 -1.8321 -1.8321 -0.4763 -0.4763 5.5866 5.5866 5.6927 5.6927 6.2689 6.2689 6.9333 6.9333 8.4182 8.4182 8.8144 8.8144 8.8400 8.8400 k = 0.0625 0.5000 0.0625 ( 7688 PWs) bands (ev): -39.5726 -39.5726 -1.8537 -1.8537 -0.4935 -0.4935 5.6990 5.6990 5.7944 5.7944 6.3960 6.3960 6.9726 6.9726 8.2650 8.2650 8.6708 8.6708 8.6784 8.6784 k = 0.0536 0.5000 0.0536 ( 7688 PWs) bands (ev): -39.5726 -39.5726 -1.8724 -1.8724 -0.5083 -0.5083 5.8086 5.8086 5.8914 5.8914 6.5237 6.5237 7.0075 7.0075 8.1198 8.1198 8.5098 8.5098 8.5484 8.5484 k = 0.0446 0.5000 0.0446 ( 7698 PWs) bands (ev): -39.5726 -39.5726 -1.8883 -1.8883 -0.5209 -0.5209 5.9135 5.9135 5.9817 5.9817 6.6509 6.6509 7.0378 7.0378 7.9847 7.9847 8.3533 8.3533 8.4313 8.4313 k = 0.0357 0.5000 0.0357 ( 7692 PWs) bands (ev): -39.5726 -39.5726 -1.9013 -1.9013 -0.5312 -0.5312 6.0106 6.0106 6.0629 6.0629 6.7756 6.7756 7.0631 7.0631 7.8626 7.8626 8.2045 8.2045 8.3285 8.3285 k = 0.0268 0.5000 0.0268 ( 7684 PWs) bands (ev): -39.5726 -39.5726 -1.9114 -1.9114 -0.5392 -0.5392 6.0957 6.0957 6.1321 6.1321 6.8943 6.8943 7.0831 7.0831 7.7577 7.7577 8.0670 8.0670 8.2430 8.2430 k = 0.0179 0.5000 0.0179 ( 7680 PWs) bands (ev): -39.5726 -39.5726 -1.9186 -1.9186 -0.5450 -0.5450 6.1626 6.1626 6.1864 6.1864 6.9998 6.9998 7.0976 7.0976 7.6753 7.6753 7.9480 7.9480 8.1783 8.1783 k = 0.0089 0.5000 0.0089 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9229 -1.9229 -0.5484 -0.5484 6.2044 6.2044 6.2229 6.2229 7.0776 7.0776 7.1072 7.1072 7.6221 7.6221 7.8614 7.8614 8.1377 8.1377 k = 0.0000 0.5000-0.0000 ( 7672 PWs) bands (ev): -39.5726 -39.5726 -1.9243 -1.9243 -0.5495 -0.5495 6.2182 6.2182 6.2363 6.2363 7.1033 7.1033 7.1147 7.1147 7.6035 7.6035 7.8284 7.8284 8.1239 8.1239 k = 0.5000 0.5000-0.0000 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0689 0.0689 0.6275 0.6275 0.6308 0.6308 2.7038 2.7038 7.9782 7.9782 8.7157 8.7157 8.7158 8.7158 9.8692 9.8692 10.0672 10.0672 k = 0.5000 0.5000 0.0125 ( 7692 PWs) bands (ev): -39.5723 -39.5723 0.0703 0.0703 0.6289 0.6289 0.6322 0.6322 2.7044 2.7044 7.9555 7.9555 8.6872 8.6872 8.6874 8.6874 9.8943 9.8943 10.0596 10.0596 k = 0.5000 0.5000 0.0250 ( 7684 PWs) bands (ev): -39.5723 -39.5723 0.0745 0.0745 0.6331 0.6331 0.6364 0.6364 2.7060 2.7060 7.8905 7.8905 8.6078 8.6078 8.6083 8.6083 9.9664 9.9664 10.0371 10.0371 k = 0.5000 0.5000 0.0375 ( 7700 PWs) bands (ev): -39.5723 -39.5723 0.0814 0.0814 0.6401 0.6401 0.6434 0.6434 2.7086 2.7086 7.7914 7.7914 8.4908 8.4908 8.4917 8.4917 10.0005 10.0005 10.0775 10.0775 k = 0.5000 0.5000 0.0500 ( 7708 PWs) bands (ev): -39.5723 -39.5723 0.0910 0.0910 0.6499 0.6499 0.6532 0.6532 2.7123 2.7123 7.6671 7.6671 8.3491 8.3491 8.3503 8.3503 9.9510 9.9510 10.2186 10.2186 k = 0.5000 0.5000 0.0625 ( 7704 PWs) bands (ev): -39.5723 -39.5723 0.1035 0.1035 0.6625 0.6625 0.6657 0.6657 2.7170 2.7170 7.5254 7.5254 8.1921 8.1921 8.1935 8.1935 9.8903 9.8903 10.3818 10.3818 k = 0.5000 0.5000 0.0750 ( 7696 PWs) bands (ev): -39.5723 -39.5723 0.1187 0.1187 0.6778 0.6778 0.6811 0.6811 2.7227 2.7227 7.3720 7.3720 8.0256 8.0256 8.0273 8.0273 9.8198 9.8198 10.5616 10.5616 k = 0.5000 0.5000 0.0875 ( 7700 PWs) bands (ev): -39.5723 -39.5723 0.1366 0.1366 0.6960 0.6960 0.6993 0.6993 2.7295 2.7295 7.2108 7.2108 7.8536 7.8536 7.8555 7.8555 9.7412 9.7412 10.7538 10.7538 k = 0.5000 0.5000 0.1000 ( 7700 PWs) bands (ev): -39.5723 -39.5723 0.1573 0.1573 0.7170 0.7170 0.7203 0.7203 2.7372 2.7372 7.0447 7.0447 7.6784 7.6784 7.6804 7.6804 9.6561 9.6561 10.9557 10.9557 k = 0.5000 0.5000 0.1125 ( 7688 PWs) bands (ev): -39.5723 -39.5723 0.1807 0.1807 0.7407 0.7407 0.7440 0.7440 2.7458 2.7458 6.8756 6.8756 7.5017 7.5017 7.5038 7.5038 9.5658 9.5658 11.1653 11.1653 k = 0.5000 0.5000 0.1250 ( 7704 PWs) bands (ev): -39.5723 -39.5723 0.2069 0.2069 0.7673 0.7673 0.7705 0.7705 2.7554 2.7554 6.7049 6.7049 7.3244 7.3244 7.3267 7.3267 9.4716 9.4716 11.3812 11.3812 k = 0.5000 0.5000 0.1375 ( 7696 PWs) bands (ev): -39.5723 -39.5723 0.2358 0.2358 0.7966 0.7966 0.7999 0.7999 2.7658 2.7658 6.5335 6.5335 7.1474 7.1474 7.1498 7.1498 9.3747 9.3747 11.6025 11.6025 k = 0.5000 0.5000 0.1500 ( 7696 PWs) bands (ev): -39.5723 -39.5723 0.2675 0.2675 0.8287 0.8287 0.8320 0.8320 2.7771 2.7771 6.3621 6.3621 6.9711 6.9711 6.9736 6.9736 9.2758 9.2758 11.8284 11.8284 k = 0.5000 0.5000 0.1625 ( 7680 PWs) bands (ev): -39.5723 -39.5723 0.3019 0.3019 0.8636 0.8636 0.8668 0.8668 2.7892 2.7892 6.1914 6.1914 6.7960 6.7960 6.7985 6.7985 9.1760 9.1760 12.0584 12.0584 k = 0.5000 0.5000 0.1750 ( 7688 PWs) bands (ev): -39.5723 -39.5723 0.3390 0.3390 0.9013 0.9013 0.9045 0.9045 2.8020 2.8020 6.0215 6.0215 6.6223 6.6223 6.6249 6.6249 9.0758 9.0758 12.2919 12.2919 k = 0.5000 0.5000 0.1875 ( 7696 PWs) bands (ev): -39.5723 -39.5723 0.3789 0.3789 0.9417 0.9417 0.9449 0.9449 2.8154 2.8154 5.8530 5.8530 6.4502 6.4502 6.4529 6.4529 8.9758 8.9758 12.5287 12.5287 k = 0.5000 0.5000 0.2000 ( 7692 PWs) bands (ev): -39.5722 -39.5722 0.4214 0.4214 0.9849 0.9849 0.9880 0.9880 2.8296 2.8296 5.6860 5.6860 6.2800 6.2800 6.2827 6.2827 8.8766 8.8766 12.7685 12.7685 k = 0.5000 0.5000 0.2125 ( 7708 PWs) bands (ev): -39.5722 -39.5722 0.4667 0.4667 1.0308 1.0308 1.0340 1.0340 2.8442 2.8442 5.5207 5.5207 6.1117 6.1117 6.1145 6.1145 8.7787 8.7787 13.0110 13.0110 k = 0.5000 0.5000 0.2250 ( 7704 PWs) bands (ev): -39.5722 -39.5722 0.5146 0.5146 1.0795 1.0795 1.0826 1.0826 2.8594 2.8594 5.3573 5.3573 5.9454 5.9454 5.9483 5.9483 8.6824 8.6824 13.2560 13.2560 k = 0.5000 0.5000 0.2375 ( 7712 PWs) bands (ev): -39.5722 -39.5722 0.5652 0.5652 1.1309 1.1309 1.1340 1.1340 2.8749 2.8749 5.1959 5.1959 5.7814 5.7814 5.7843 5.7843 8.5881 8.5881 13.5032 13.5032 k = 0.5000 0.5000 0.2500 ( 7712 PWs) bands (ev): -39.5722 -39.5722 0.6185 0.6185 1.1850 1.1850 1.1881 1.1881 2.8908 2.8908 5.0366 5.0366 5.6196 5.6196 5.6226 5.6226 8.4962 8.4962 13.7526 13.7526 k = 0.5000 0.5000 0.2625 ( 7704 PWs) bands (ev): -39.5722 -39.5722 0.6744 0.6744 1.2419 1.2419 1.2450 1.2450 2.9070 2.9070 4.8795 4.8795 5.4601 5.4601 5.4631 5.4631 8.4068 8.4068 14.0038 14.0038 k = 0.5000 0.5000 0.2750 ( 7688 PWs) bands (ev): -39.5722 -39.5722 0.7329 0.7329 1.3015 1.3015 1.3045 1.3045 2.9233 2.9233 4.7248 4.7248 5.3030 5.3030 5.3061 5.3061 8.3204 8.3204 14.2567 14.2567 k = 0.5000 0.5000 0.2875 ( 7692 PWs) bands (ev): -39.5722 -39.5722 0.7940 0.7940 1.3637 1.3637 1.3667 1.3667 2.9396 2.9396 4.5724 4.5724 5.1483 5.1483 5.1515 5.1515 8.2371 8.2371 14.5111 14.5111 k = 0.5000 0.5000 0.3000 ( 7700 PWs) bands (ev): -39.5722 -39.5722 0.8577 0.8577 1.4286 1.4286 1.4316 1.4316 2.9559 2.9559 4.4226 4.4226 4.9961 4.9961 4.9993 4.9993 8.1572 8.1572 14.7667 14.7667 k = 0.5000 0.5000 0.3125 ( 7680 PWs) bands (ev): -39.5722 -39.5722 0.9238 0.9238 1.4961 1.4961 1.4991 1.4991 2.9720 2.9720 4.2753 4.2753 4.8464 4.8464 4.8497 4.8497 8.0808 8.0808 15.0232 15.0232 k = 0.5000 0.5000 0.3250 ( 7688 PWs) bands (ev): -39.5721 -39.5721 0.9925 0.9925 1.5663 1.5663 1.5692 1.5692 2.9879 2.9879 4.1306 4.1306 4.6994 4.6994 4.7027 4.7027 8.0083 8.0083 15.2804 15.2804 k = 0.5000 0.5000 0.3375 ( 7688 PWs) bands (ev): -39.5721 -39.5721 1.0636 1.0636 1.6390 1.6390 1.6418 1.6418 3.0033 3.0033 3.9887 3.9887 4.5550 4.5550 4.5584 4.5584 7.9398 7.9398 15.5379 15.5379 k = 0.5000 0.5000 0.3500 ( 7680 PWs) bands (ev): -39.5721 -39.5721 1.1369 1.1369 1.7142 1.7142 1.7170 1.7170 3.0183 3.0183 3.8496 3.8496 4.4133 4.4133 4.4168 4.4168 7.8755 7.8755 15.7953 15.7953 k = 0.5000 0.5000 0.3625 ( 7672 PWs) bands (ev): -39.5721 -39.5721 1.2125 1.2125 1.7919 1.7919 1.7946 1.7946 3.0326 3.0326 3.7136 3.7136 4.2744 4.2744 4.2780 4.2780 7.8155 7.8155 16.0520 16.0520 k = 0.5000 0.5000 0.3750 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.2902 1.2902 1.8720 1.8720 1.8746 1.8746 3.0462 3.0462 3.5806 3.5806 4.1385 4.1385 4.1422 4.1422 7.7601 7.7601 16.3075 16.3075 k = 0.5000 0.5000 0.3875 ( 7672 PWs) bands (ev): -39.5721 -39.5721 1.3697 1.3697 1.9543 1.9543 1.9568 1.9568 3.0590 3.0590 3.4510 3.4510 4.0056 4.0056 4.0094 4.0094 7.7094 7.7094 16.5610 16.5610 k = 0.5000 0.5000 0.4000 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.4508 1.4508 2.0386 2.0386 2.0411 2.0411 3.0707 3.0707 3.3251 3.3251 3.8760 3.8760 3.8799 3.8799 7.6636 7.6636 16.8115 16.8115 k = 0.5000 0.5000 0.4125 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.5330 1.5330 2.1247 2.1247 2.1270 2.1270 3.0814 3.0814 3.2033 3.2033 3.7499 3.7499 3.7539 3.7539 7.6228 7.6228 17.0577 17.0577 k = 0.5000 0.5000 0.4250 ( 7656 PWs) bands (ev): -39.5721 -39.5721 1.6157 1.6157 2.2122 2.2122 2.2144 2.2144 3.0863 3.0863 3.0909 3.0909 3.6277 3.6277 3.6319 3.6319 7.5872 7.5872 17.2979 17.2979 k = 0.5000 0.5000 0.4375 ( 7680 PWs) bands (ev): -39.5721 -39.5721 1.6978 1.6978 2.3003 2.3003 2.3022 2.3022 2.9751 2.9751 3.0990 3.0990 3.5103 3.5103 3.5147 3.5147 7.5568 7.5568 17.5296 17.5296 k = 0.5000 0.5000 0.4500 ( 7680 PWs) bands (ev): -39.5721 -39.5721 1.7776 1.7776 2.3877 2.3877 2.3894 2.3894 2.8715 2.8715 3.1059 3.1059 3.3989 3.3989 3.4036 3.4036 7.5318 7.5318 17.7489 17.7489 k = 0.5000 0.5000 0.4625 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.8520 1.8520 2.4720 2.4720 2.4733 2.4733 2.7786 2.7786 3.1112 3.1112 3.2959 3.2959 3.3010 3.3010 7.5123 7.5123 17.9500 17.9500 k = 0.5000 0.5000 0.4750 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9160 1.9160 2.5482 2.5482 2.5490 2.5490 2.7013 2.7013 3.1150 3.1150 3.2063 3.2063 3.2120 3.2120 7.4983 7.4983 18.1219 18.1219 k = 0.5000 0.5000 0.4875 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9613 1.9613 2.6060 2.6060 2.6063 2.6063 2.6481 2.6481 3.1169 3.1169 3.1405 3.1405 3.1473 3.1473 7.4899 7.4899 18.2454 18.2455 k = 0.5000 0.5000 0.5000 ( 7664 PWs) bands (ev): -39.5721 -39.5721 1.9781 1.9781 2.6287 2.6287 2.6287 2.6287 2.6287 2.6287 3.1151 3.1151 3.1151 3.1151 3.1247 3.1247 7.4871 7.4871 18.2920 18.2920 Writing output data file LiAl3.save init_run : 0.16s CPU 0.33s WALL ( 1 calls) electrons : 76.63s CPU 77.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.00s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 76.63s CPU 77.68s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 306 calls) cegterg : 66.52s CPU 67.19s WALL ( 478 calls) Called by sum_band: Called by *egterg: h_psi : 49.35s CPU 49.74s WALL ( 7750 calls) s_psi : 2.06s CPU 2.14s WALL ( 7750 calls) g_psi : 0.16s CPU 0.17s WALL ( 6966 calls) cdiaghg : 16.03s CPU 16.21s WALL ( 7272 calls) cegterg:over : 1.89s CPU 1.91s WALL ( 6966 calls) cegterg:upda : 2.13s CPU 2.22s WALL ( 6966 calls) cegterg:last : 1.06s CPU 1.00s WALL ( 1185 calls) cdiaghg:chol : 1.07s CPU 1.03s WALL ( 7272 calls) cdiaghg:inve : 0.17s CPU 0.20s WALL ( 7272 calls) cdiaghg:para : 1.15s CPU 1.17s WALL ( 14544 calls) Called by h_psi: h_psi:vloc : 44.17s CPU 44.69s WALL ( 7750 calls) h_psi:vnl : 5.05s CPU 4.94s WALL ( 7750 calls) add_vuspsi : 2.62s CPU 2.58s WALL ( 7750 calls) General routines calbec : 2.42s CPU 2.34s WALL ( 7750 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 42.18s CPU 42.55s WALL ( 308020 calls) davcio : 0.12s CPU 0.14s WALL ( 612 calls) Parallel routines fft_scatter : 14.28s CPU 14.98s WALL ( 308035 calls) PWSCF : 1m26.32s CPU 1m34.79s WALL This run was terminated on: 18:33:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=