Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:21:17 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: ./LiAg.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 32 32 9 846 846 135 Max 33 33 10 851 851 140 Sum 1185 1185 349 30551 30551 4945 bravais-lattice index = 14 lattice parameter (alat) = 5.9867 a.u. unit-cell volume = 214.5616 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 5.986652 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Ag 11.00 107.86820 Ag( 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= 384 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0100000 -0.0000000), wk = 0.0026042 k( 3) = ( 0.0000000 0.0200000 -0.0000000), wk = 0.0026042 k( 4) = ( 0.0000000 0.0300000 -0.0000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.0400000 -0.0000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0026042 k( 7) = ( 0.0000000 0.0600000 -0.0000000), wk = 0.0026042 k( 8) = ( 0.0000000 0.0700000 -0.0000000), wk = 0.0026042 k( 9) = ( 0.0000000 0.0800000 -0.0000000), wk = 0.0026042 k( 10) = ( 0.0000000 0.0900000 -0.0000000), wk = 0.0026042 k( 11) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026042 k( 12) = ( 0.0000000 0.1100000 -0.0000000), wk = 0.0026042 k( 13) = ( 0.0000000 0.1200000 -0.0000000), wk = 0.0026042 k( 14) = ( 0.0000000 0.1300000 -0.0000000), wk = 0.0026042 k( 15) = ( 0.0000000 0.1400000 -0.0000000), wk = 0.0026042 k( 16) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0026042 k( 17) = ( 0.0000000 0.1600000 -0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 0.1700000 -0.0000000), wk = 0.0026042 k( 19) = ( 0.0000000 0.1800000 -0.0000000), wk = 0.0026042 k( 20) = ( 0.0000000 0.1900000 -0.0000000), wk = 0.0026042 k( 21) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026042 k( 22) = ( 0.0000000 0.2100000 -0.0000000), wk = 0.0026042 k( 23) = ( 0.0000000 0.2200000 -0.0000000), wk = 0.0026042 k( 24) = ( 0.0000000 0.2300000 -0.0000000), wk = 0.0026042 k( 25) = ( 0.0000000 0.2400000 -0.0000000), wk = 0.0026042 k( 26) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0026042 k( 27) = ( 0.0000000 0.2600000 -0.0000000), wk = 0.0026042 k( 28) = ( 0.0000000 0.2700000 -0.0000000), wk = 0.0026042 k( 29) = ( 0.0000000 0.2800000 -0.0000000), wk = 0.0026042 k( 30) = ( 0.0000000 0.2900000 -0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026042 k( 32) = ( 0.0000000 0.3100000 -0.0000000), wk = 0.0026042 k( 33) = ( 0.0000000 0.3200000 -0.0000000), wk = 0.0026042 k( 34) = ( 0.0000000 0.3300000 -0.0000000), wk = 0.0026042 k( 35) = ( 0.0000000 0.3400000 -0.0000000), wk = 0.0026042 k( 36) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0026042 k( 37) = ( 0.0000000 0.3600000 -0.0000000), wk = 0.0026042 k( 38) = ( 0.0000000 0.3700000 -0.0000000), wk = 0.0026042 k( 39) = ( 0.0000000 0.3800000 -0.0000000), wk = 0.0026042 k( 40) = ( 0.0000000 0.3900000 -0.0000000), wk = 0.0026042 k( 41) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026042 k( 42) = ( 0.0000000 0.4100000 -0.0000000), wk = 0.0026042 k( 43) = ( 0.0000000 0.4200000 -0.0000000), wk = 0.0026042 k( 44) = ( 0.0000000 0.4300000 -0.0000000), wk = 0.0026042 k( 45) = ( 0.0000000 0.4400000 -0.0000000), wk = 0.0026042 k( 46) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0026042 k( 47) = ( 0.0000000 0.4600000 -0.0000000), wk = 0.0026042 k( 48) = ( 0.0000000 0.4700000 -0.0000000), wk = 0.0026042 k( 49) = ( 0.0000000 0.4800000 -0.0000000), wk = 0.0026042 k( 50) = ( 0.0000000 0.4900000 -0.0000000), wk = 0.0026042 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026042 k( 52) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026042 k( 53) = ( 0.0100000 0.5000000 -0.0000000), wk = 0.0026042 k( 54) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0026042 k( 55) = ( 0.0300000 0.5000000 -0.0000000), wk = 0.0026042 k( 56) = ( 0.0400000 0.5000000 -0.0000000), wk = 0.0026042 k( 57) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0026042 k( 58) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0026042 k( 59) = ( 0.0700000 0.5000000 -0.0000000), wk = 0.0026042 k( 60) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0026042 k( 61) = ( 0.0900000 0.5000000 -0.0000000), wk = 0.0026042 k( 62) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0026042 k( 63) = ( 0.1100000 0.5000000 -0.0000000), wk = 0.0026042 k( 64) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0026042 k( 65) = ( 0.1300000 0.5000000 -0.0000000), wk = 0.0026042 k( 66) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0026042 k( 67) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0026042 k( 68) = ( 0.1600000 0.5000000 -0.0000000), wk = 0.0026042 k( 69) = ( 0.1700000 0.5000000 -0.0000000), wk = 0.0026042 k( 70) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0026042 k( 71) = ( 0.1900000 0.5000000 -0.0000000), wk = 0.0026042 k( 72) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0026042 k( 73) = ( 0.2100000 0.5000000 -0.0000000), wk = 0.0026042 k( 74) = ( 0.2200000 0.5000000 -0.0000000), wk = 0.0026042 k( 75) = ( 0.2300000 0.5000000 -0.0000000), wk = 0.0026042 k( 76) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0026042 k( 77) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0026042 k( 78) = ( 0.2600000 0.5000000 -0.0000000), wk = 0.0026042 k( 79) = ( 0.2700000 0.5000000 -0.0000000), wk = 0.0026042 k( 80) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0026042 k( 81) = ( 0.2900000 0.5000000 -0.0000000), wk = 0.0026042 k( 82) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026042 k( 83) = ( 0.3100000 0.5000000 -0.0000000), wk = 0.0026042 k( 84) = ( 0.3200000 0.5000000 -0.0000000), wk = 0.0026042 k( 85) = ( 0.3300000 0.5000000 -0.0000000), wk = 0.0026042 k( 86) = ( 0.3400000 0.5000000 -0.0000000), wk = 0.0026042 k( 87) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0026042 k( 88) = ( 0.3600000 0.5000000 -0.0000000), wk = 0.0026042 k( 89) = ( 0.3700000 0.5000000 -0.0000000), wk = 0.0026042 k( 90) = ( 0.3800000 0.5000000 -0.0000000), wk = 0.0026042 k( 91) = ( 0.3900000 0.5000000 -0.0000000), wk = 0.0026042 k( 92) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026042 k( 93) = ( 0.4100000 0.5000000 -0.0000000), wk = 0.0026042 k( 94) = ( 0.4200000 0.5000000 -0.0000000), wk = 0.0026042 k( 95) = ( 0.4300000 0.5000000 -0.0000000), wk = 0.0026042 k( 96) = ( 0.4400000 0.5000000 -0.0000000), wk = 0.0026042 k( 97) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0026042 k( 98) = ( 0.4600000 0.5000000 -0.0000000), wk = 0.0026042 k( 99) = ( 0.4700000 0.5000000 -0.0000000), wk = 0.0026042 k( 100) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0026042 k( 101) = ( 0.4900000 0.5000000 -0.0000000), wk = 0.0026042 k( 102) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026042 k( 103) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026042 k( 104) = ( 0.4929577 0.4929577 -0.0000000), wk = 0.0026042 k( 105) = ( 0.4859155 0.4859155 -0.0000000), wk = 0.0026042 k( 106) = ( 0.4788732 0.4788732 -0.0000000), wk = 0.0026042 k( 107) = ( 0.4718310 0.4718310 -0.0000000), wk = 0.0026042 k( 108) = ( 0.4647887 0.4647887 -0.0000000), wk = 0.0026042 k( 109) = ( 0.4577465 0.4577465 -0.0000000), wk = 0.0026042 k( 110) = ( 0.4507042 0.4507042 -0.0000000), wk = 0.0026042 k( 111) = ( 0.4436620 0.4436620 -0.0000000), wk = 0.0026042 k( 112) = ( 0.4366197 0.4366197 -0.0000000), wk = 0.0026042 k( 113) = ( 0.4295775 0.4295775 -0.0000000), wk = 0.0026042 k( 114) = ( 0.4225352 0.4225352 -0.0000000), wk = 0.0026042 k( 115) = ( 0.4154930 0.4154930 -0.0000000), wk = 0.0026042 k( 116) = ( 0.4084507 0.4084507 -0.0000000), wk = 0.0026042 k( 117) = ( 0.4014085 0.4014084 -0.0000000), wk = 0.0026042 k( 118) = ( 0.3943662 0.3943662 -0.0000000), wk = 0.0026042 k( 119) = ( 0.3873239 0.3873239 -0.0000000), wk = 0.0026042 k( 120) = ( 0.3802817 0.3802817 -0.0000000), wk = 0.0026042 k( 121) = ( 0.3732394 0.3732394 -0.0000000), wk = 0.0026042 k( 122) = ( 0.3661972 0.3661972 -0.0000000), wk = 0.0026042 k( 123) = ( 0.3591549 0.3591549 -0.0000000), wk = 0.0026042 k( 124) = ( 0.3521127 0.3521127 -0.0000000), wk = 0.0026042 k( 125) = ( 0.3450704 0.3450704 -0.0000000), wk = 0.0026042 k( 126) = ( 0.3380282 0.3380282 -0.0000000), wk = 0.0026042 k( 127) = ( 0.3309859 0.3309859 -0.0000000), wk = 0.0026042 k( 128) = ( 0.3239437 0.3239437 -0.0000000), wk = 0.0026042 k( 129) = ( 0.3169014 0.3169014 -0.0000000), wk = 0.0026042 k( 130) = ( 0.3098592 0.3098591 -0.0000000), wk = 0.0026042 k( 131) = ( 0.3028169 0.3028169 -0.0000000), wk = 0.0026042 k( 132) = ( 0.2957746 0.2957746 -0.0000000), wk = 0.0026042 k( 133) = ( 0.2887324 0.2887324 -0.0000000), wk = 0.0026042 k( 134) = ( 0.2816901 0.2816901 -0.0000000), wk = 0.0026042 k( 135) = ( 0.2746479 0.2746479 -0.0000000), wk = 0.0026042 k( 136) = ( 0.2676056 0.2676056 -0.0000000), wk = 0.0026042 k( 137) = ( 0.2605634 0.2605634 -0.0000000), wk = 0.0026042 k( 138) = ( 0.2535211 0.2535211 -0.0000000), wk = 0.0026042 k( 139) = ( 0.2464789 0.2464789 -0.0000000), wk = 0.0026042 k( 140) = ( 0.2394366 0.2394366 -0.0000000), wk = 0.0026042 k( 141) = ( 0.2323944 0.2323944 -0.0000000), wk = 0.0026042 k( 142) = ( 0.2253521 0.2253521 -0.0000000), wk = 0.0026042 k( 143) = ( 0.2183099 0.2183099 -0.0000000), wk = 0.0026042 k( 144) = ( 0.2112676 0.2112676 -0.0000000), wk = 0.0026042 k( 145) = ( 0.2042253 0.2042253 -0.0000000), wk = 0.0026042 k( 146) = ( 0.1971831 0.1971831 -0.0000000), wk = 0.0026042 k( 147) = ( 0.1901409 0.1901408 -0.0000000), wk = 0.0026042 k( 148) = ( 0.1830986 0.1830986 -0.0000000), wk = 0.0026042 k( 149) = ( 0.1760563 0.1760563 -0.0000000), wk = 0.0026042 k( 150) = ( 0.1690141 0.1690141 -0.0000000), wk = 0.0026042 k( 151) = ( 0.1619718 0.1619718 -0.0000000), wk = 0.0026042 k( 152) = ( 0.1549296 0.1549296 -0.0000000), wk = 0.0026042 k( 153) = ( 0.1478873 0.1478873 -0.0000000), wk = 0.0026042 k( 154) = ( 0.1408451 0.1408451 -0.0000000), wk = 0.0026042 k( 155) = ( 0.1338028 0.1338028 -0.0000000), wk = 0.0026042 k( 156) = ( 0.1267606 0.1267606 -0.0000000), wk = 0.0026042 k( 157) = ( 0.1197183 0.1197183 -0.0000000), wk = 0.0026042 k( 158) = ( 0.1126761 0.1126761 -0.0000000), wk = 0.0026042 k( 159) = ( 0.1056338 0.1056338 -0.0000000), wk = 0.0026042 k( 160) = ( 0.0985916 0.0985915 -0.0000000), wk = 0.0026042 k( 161) = ( 0.0915493 0.0915493 -0.0000000), wk = 0.0026042 k( 162) = ( 0.0845070 0.0845070 -0.0000000), wk = 0.0026042 k( 163) = ( 0.0774648 0.0774648 -0.0000000), wk = 0.0026042 k( 164) = ( 0.0704225 0.0704225 -0.0000000), wk = 0.0026042 k( 165) = ( 0.0633803 0.0633803 -0.0000000), wk = 0.0026042 k( 166) = ( 0.0563380 0.0563380 -0.0000000), wk = 0.0026042 k( 167) = ( 0.0492958 0.0492958 -0.0000000), wk = 0.0026042 k( 168) = ( 0.0422535 0.0422535 -0.0000000), wk = 0.0026042 k( 169) = ( 0.0352113 0.0352113 -0.0000000), wk = 0.0026042 k( 170) = ( 0.0281690 0.0281690 -0.0000000), wk = 0.0026042 k( 171) = ( 0.0211268 0.0211268 -0.0000000), wk = 0.0026042 k( 172) = ( 0.0140845 0.0140845 -0.0000000), wk = 0.0026042 k( 173) = ( 0.0070422 0.0070422 -0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 176) = ( 0.0058140 0.0058139 0.0058139), wk = 0.0026042 k( 177) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0026042 k( 178) = ( 0.0174419 0.0174419 0.0174419), wk = 0.0026042 k( 179) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0026042 k( 180) = ( 0.0290698 0.0290698 0.0290698), wk = 0.0026042 k( 181) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0026042 k( 182) = ( 0.0406977 0.0406977 0.0406977), wk = 0.0026042 k( 183) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0026042 k( 184) = ( 0.0523256 0.0523256 0.0523256), wk = 0.0026042 k( 185) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0026042 k( 186) = ( 0.0639535 0.0639535 0.0639535), wk = 0.0026042 k( 187) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0026042 k( 188) = ( 0.0755814 0.0755814 0.0755814), wk = 0.0026042 k( 189) = ( 0.0813954 0.0813953 0.0813953), wk = 0.0026042 k( 190) = ( 0.0872093 0.0872093 0.0872093), wk = 0.0026042 k( 191) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0026042 k( 192) = ( 0.0988372 0.0988372 0.0988372), wk = 0.0026042 k( 193) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0026042 k( 194) = ( 0.1104651 0.1104651 0.1104651), wk = 0.0026042 k( 195) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0026042 k( 196) = ( 0.1220930 0.1220930 0.1220930), wk = 0.0026042 k( 197) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0026042 k( 198) = ( 0.1337209 0.1337209 0.1337209), wk = 0.0026042 k( 199) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0026042 k( 200) = ( 0.1453488 0.1453488 0.1453488), wk = 0.0026042 k( 201) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0026042 k( 202) = ( 0.1569767 0.1569767 0.1569767), wk = 0.0026042 k( 203) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0026042 k( 204) = ( 0.1686046 0.1686046 0.1686046), wk = 0.0026042 k( 205) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0026042 k( 206) = ( 0.1802326 0.1802326 0.1802326), wk = 0.0026042 k( 207) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0026042 k( 208) = ( 0.1918605 0.1918605 0.1918605), wk = 0.0026042 k( 209) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0026042 k( 210) = ( 0.2034884 0.2034884 0.2034884), wk = 0.0026042 k( 211) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0026042 k( 212) = ( 0.2151163 0.2151163 0.2151163), wk = 0.0026042 k( 213) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0026042 k( 214) = ( 0.2267442 0.2267442 0.2267442), wk = 0.0026042 k( 215) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0026042 k( 216) = ( 0.2383721 0.2383721 0.2383721), wk = 0.0026042 k( 217) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0026042 k( 218) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026042 k( 219) = ( 0.2558140 0.2558140 0.2558139), wk = 0.0026042 k( 220) = ( 0.2616279 0.2616279 0.2616279), wk = 0.0026042 k( 221) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0026042 k( 222) = ( 0.2732558 0.2732558 0.2732558), wk = 0.0026042 k( 223) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0026042 k( 224) = ( 0.2848837 0.2848837 0.2848837), wk = 0.0026042 k( 225) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0026042 k( 226) = ( 0.2965116 0.2965116 0.2965116), wk = 0.0026042 k( 227) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0026042 k( 228) = ( 0.3081395 0.3081395 0.3081395), wk = 0.0026042 k( 229) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0026042 k( 230) = ( 0.3197674 0.3197674 0.3197674), wk = 0.0026042 k( 231) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0026042 k( 232) = ( 0.3313953 0.3313953 0.3313953), wk = 0.0026042 k( 233) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0026042 k( 234) = ( 0.3430233 0.3430233 0.3430233), wk = 0.0026042 k( 235) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0026042 k( 236) = ( 0.3546512 0.3546512 0.3546512), wk = 0.0026042 k( 237) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0026042 k( 238) = ( 0.3662791 0.3662791 0.3662791), wk = 0.0026042 k( 239) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0026042 k( 240) = ( 0.3779070 0.3779070 0.3779070), wk = 0.0026042 k( 241) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0026042 k( 242) = ( 0.3895349 0.3895349 0.3895349), wk = 0.0026042 k( 243) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0026042 k( 244) = ( 0.4011628 0.4011628 0.4011628), wk = 0.0026042 k( 245) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0026042 k( 246) = ( 0.4127907 0.4127907 0.4127907), wk = 0.0026042 k( 247) = ( 0.4186047 0.4186046 0.4186046), wk = 0.0026042 k( 248) = ( 0.4244186 0.4244186 0.4244186), wk = 0.0026042 k( 249) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0026042 k( 250) = ( 0.4360465 0.4360465 0.4360465), wk = 0.0026042 k( 251) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0026042 k( 252) = ( 0.4476744 0.4476744 0.4476744), wk = 0.0026042 k( 253) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0026042 k( 254) = ( 0.4593023 0.4593023 0.4593023), wk = 0.0026042 k( 255) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0026042 k( 256) = ( 0.4709302 0.4709302 0.4709302), wk = 0.0026042 k( 257) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0026042 k( 258) = ( 0.4825581 0.4825581 0.4825581), wk = 0.0026042 k( 259) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0026042 k( 260) = ( 0.4941860 0.4941860 0.4941860), wk = 0.0026042 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 263) = ( 0.4929577 0.5000000 0.4929577), wk = 0.0026042 k( 264) = ( 0.4859155 0.5000000 0.4859155), wk = 0.0026042 k( 265) = ( 0.4788732 0.5000000 0.4788732), wk = 0.0026042 k( 266) = ( 0.4718310 0.5000000 0.4718310), wk = 0.0026042 k( 267) = ( 0.4647887 0.5000000 0.4647887), wk = 0.0026042 k( 268) = ( 0.4577465 0.5000000 0.4577465), wk = 0.0026042 k( 269) = ( 0.4507042 0.5000000 0.4507042), wk = 0.0026042 k( 270) = ( 0.4436620 0.5000000 0.4436620), wk = 0.0026042 k( 271) = ( 0.4366197 0.5000000 0.4366197), wk = 0.0026042 k( 272) = ( 0.4295775 0.5000000 0.4295775), wk = 0.0026042 k( 273) = ( 0.4225352 0.5000000 0.4225352), wk = 0.0026042 k( 274) = ( 0.4154930 0.5000000 0.4154930), wk = 0.0026042 k( 275) = ( 0.4084507 0.5000000 0.4084507), wk = 0.0026042 k( 276) = ( 0.4014085 0.5000000 0.4014084), wk = 0.0026042 k( 277) = ( 0.3943662 0.5000000 0.3943662), wk = 0.0026042 k( 278) = ( 0.3873239 0.5000000 0.3873239), wk = 0.0026042 k( 279) = ( 0.3802817 0.5000000 0.3802817), wk = 0.0026042 k( 280) = ( 0.3732394 0.5000000 0.3732394), wk = 0.0026042 k( 281) = ( 0.3661972 0.5000000 0.3661972), wk = 0.0026042 k( 282) = ( 0.3591549 0.5000000 0.3591549), wk = 0.0026042 k( 283) = ( 0.3521127 0.5000000 0.3521127), wk = 0.0026042 k( 284) = ( 0.3450704 0.5000000 0.3450704), wk = 0.0026042 k( 285) = ( 0.3380282 0.5000000 0.3380282), wk = 0.0026042 k( 286) = ( 0.3309859 0.5000000 0.3309859), wk = 0.0026042 k( 287) = ( 0.3239437 0.5000000 0.3239437), wk = 0.0026042 k( 288) = ( 0.3169014 0.5000000 0.3169014), wk = 0.0026042 k( 289) = ( 0.3098592 0.5000000 0.3098591), wk = 0.0026042 k( 290) = ( 0.3028169 0.5000000 0.3028169), wk = 0.0026042 k( 291) = ( 0.2957746 0.5000000 0.2957746), wk = 0.0026042 k( 292) = ( 0.2887324 0.5000000 0.2887324), wk = 0.0026042 k( 293) = ( 0.2816901 0.5000000 0.2816901), wk = 0.0026042 k( 294) = ( 0.2746479 0.5000000 0.2746479), wk = 0.0026042 k( 295) = ( 0.2676056 0.5000000 0.2676056), wk = 0.0026042 k( 296) = ( 0.2605634 0.5000000 0.2605634), wk = 0.0026042 k( 297) = ( 0.2535211 0.5000000 0.2535211), wk = 0.0026042 k( 298) = ( 0.2464789 0.5000000 0.2464789), wk = 0.0026042 k( 299) = ( 0.2394366 0.5000000 0.2394366), wk = 0.0026042 k( 300) = ( 0.2323944 0.5000000 0.2323944), wk = 0.0026042 k( 301) = ( 0.2253521 0.5000000 0.2253521), wk = 0.0026042 k( 302) = ( 0.2183099 0.5000000 0.2183099), wk = 0.0026042 k( 303) = ( 0.2112676 0.5000000 0.2112676), wk = 0.0026042 k( 304) = ( 0.2042253 0.5000000 0.2042253), wk = 0.0026042 k( 305) = ( 0.1971831 0.5000000 0.1971831), wk = 0.0026042 k( 306) = ( 0.1901409 0.5000000 0.1901408), wk = 0.0026042 k( 307) = ( 0.1830986 0.5000000 0.1830986), wk = 0.0026042 k( 308) = ( 0.1760563 0.5000000 0.1760563), wk = 0.0026042 k( 309) = ( 0.1690141 0.5000000 0.1690141), wk = 0.0026042 k( 310) = ( 0.1619718 0.5000000 0.1619718), wk = 0.0026042 k( 311) = ( 0.1549296 0.5000000 0.1549296), wk = 0.0026042 k( 312) = ( 0.1478873 0.5000000 0.1478873), wk = 0.0026042 k( 313) = ( 0.1408451 0.5000000 0.1408451), wk = 0.0026042 k( 314) = ( 0.1338028 0.5000000 0.1338028), wk = 0.0026042 k( 315) = ( 0.1267606 0.5000000 0.1267606), wk = 0.0026042 k( 316) = ( 0.1197183 0.5000000 0.1197183), wk = 0.0026042 k( 317) = ( 0.1126761 0.5000000 0.1126761), wk = 0.0026042 k( 318) = ( 0.1056338 0.5000000 0.1056338), wk = 0.0026042 k( 319) = ( 0.0985916 0.5000000 0.0985915), wk = 0.0026042 k( 320) = ( 0.0915493 0.5000000 0.0915493), wk = 0.0026042 k( 321) = ( 0.0845070 0.5000000 0.0845070), wk = 0.0026042 k( 322) = ( 0.0774648 0.5000000 0.0774648), wk = 0.0026042 k( 323) = ( 0.0704225 0.5000000 0.0704225), wk = 0.0026042 k( 324) = ( 0.0633803 0.5000000 0.0633803), wk = 0.0026042 k( 325) = ( 0.0563380 0.5000000 0.0563380), wk = 0.0026042 k( 326) = ( 0.0492958 0.5000000 0.0492958), wk = 0.0026042 k( 327) = ( 0.0422535 0.5000000 0.0422535), wk = 0.0026042 k( 328) = ( 0.0352113 0.5000000 0.0352113), wk = 0.0026042 k( 329) = ( 0.0281690 0.5000000 0.0281690), wk = 0.0026042 k( 330) = ( 0.0211268 0.5000000 0.0211268), wk = 0.0026042 k( 331) = ( 0.0140845 0.5000000 0.0140845), wk = 0.0026042 k( 332) = ( 0.0070422 0.5000000 0.0070422), wk = 0.0026042 k( 333) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026042 k( 334) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026042 k( 335) = ( 0.5000000 0.5000000 0.0100000), wk = 0.0026042 k( 336) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0026042 k( 337) = ( 0.5000000 0.5000000 0.0300000), wk = 0.0026042 k( 338) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0026042 k( 339) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0026042 k( 340) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0026042 k( 341) = ( 0.5000000 0.5000000 0.0700000), wk = 0.0026042 k( 342) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0026042 k( 343) = ( 0.5000000 0.5000000 0.0900000), wk = 0.0026042 k( 344) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0026042 k( 345) = ( 0.5000000 0.5000000 0.1100000), wk = 0.0026042 k( 346) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0026042 k( 347) = ( 0.5000000 0.5000000 0.1300000), wk = 0.0026042 k( 348) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0026042 k( 349) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0026042 k( 350) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0026042 k( 351) = ( 0.5000000 0.5000000 0.1700000), wk = 0.0026042 k( 352) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0026042 k( 353) = ( 0.5000000 0.5000000 0.1900000), wk = 0.0026042 k( 354) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0026042 k( 355) = ( 0.5000000 0.5000000 0.2100000), wk = 0.0026042 k( 356) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0026042 k( 357) = ( 0.5000000 0.5000000 0.2300000), wk = 0.0026042 k( 358) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0026042 k( 359) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0026042 k( 360) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0026042 k( 361) = ( 0.5000000 0.5000000 0.2700000), wk = 0.0026042 k( 362) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0026042 k( 363) = ( 0.5000000 0.5000000 0.2900000), wk = 0.0026042 k( 364) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0026042 k( 365) = ( 0.5000000 0.5000000 0.3100000), wk = 0.0026042 k( 366) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0026042 k( 367) = ( 0.5000000 0.5000000 0.3300000), wk = 0.0026042 k( 368) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0026042 k( 369) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0026042 k( 370) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0026042 k( 371) = ( 0.5000000 0.5000000 0.3700000), wk = 0.0026042 k( 372) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0026042 k( 373) = ( 0.5000000 0.5000000 0.3900000), wk = 0.0026042 k( 374) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0026042 k( 375) = ( 0.5000000 0.5000000 0.4100000), wk = 0.0026042 k( 376) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0026042 k( 377) = ( 0.5000000 0.5000000 0.4300000), wk = 0.0026042 k( 378) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0026042 k( 379) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0026042 k( 380) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0026042 k( 381) = ( 0.5000000 0.5000000 0.4700000), wk = 0.0026042 k( 382) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0026042 k( 383) = ( 0.5000000 0.5000000 0.4900000), wk = 0.0026042 k( 384) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0100000 0.0000000), wk = 0.0026042 k( 3) = ( 0.0000000 0.0200000 0.0000000), wk = 0.0026042 k( 4) = ( 0.0000000 0.0300000 0.0000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.0400000 0.0000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0026042 k( 7) = ( 0.0000000 0.0600000 0.0000000), wk = 0.0026042 k( 8) = ( 0.0000000 0.0700000 0.0000000), wk = 0.0026042 k( 9) = ( 0.0000000 0.0800000 0.0000000), wk = 0.0026042 k( 10) = ( 0.0000000 0.0900000 0.0000000), wk = 0.0026042 k( 11) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0026042 k( 12) = ( 0.0000000 0.1100000 0.0000000), wk = 0.0026042 k( 13) = ( 0.0000000 0.1200000 0.0000000), wk = 0.0026042 k( 14) = ( 0.0000000 0.1300000 0.0000000), wk = 0.0026042 k( 15) = ( 0.0000000 0.1400000 0.0000000), wk = 0.0026042 k( 16) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0026042 k( 17) = ( 0.0000000 0.1600000 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 0.1700000 0.0000000), wk = 0.0026042 k( 19) = ( 0.0000000 0.1800000 0.0000000), wk = 0.0026042 k( 20) = ( 0.0000000 0.1900000 0.0000000), wk = 0.0026042 k( 21) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0026042 k( 22) = ( 0.0000000 0.2100000 0.0000000), wk = 0.0026042 k( 23) = ( 0.0000000 0.2200000 0.0000000), wk = 0.0026042 k( 24) = ( 0.0000000 0.2300000 0.0000000), wk = 0.0026042 k( 25) = ( 0.0000000 0.2400000 0.0000000), wk = 0.0026042 k( 26) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0026042 k( 27) = ( 0.0000000 0.2600000 0.0000000), wk = 0.0026042 k( 28) = ( 0.0000000 0.2700000 0.0000000), wk = 0.0026042 k( 29) = ( 0.0000000 0.2800000 0.0000000), wk = 0.0026042 k( 30) = ( 0.0000000 0.2900000 0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0026042 k( 32) = ( 0.0000000 0.3100000 0.0000000), wk = 0.0026042 k( 33) = ( 0.0000000 0.3200000 0.0000000), wk = 0.0026042 k( 34) = ( 0.0000000 0.3300000 0.0000000), wk = 0.0026042 k( 35) = ( 0.0000000 0.3400000 0.0000000), wk = 0.0026042 k( 36) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0026042 k( 37) = ( 0.0000000 0.3600000 0.0000000), wk = 0.0026042 k( 38) = ( 0.0000000 0.3700000 0.0000000), wk = 0.0026042 k( 39) = ( 0.0000000 0.3800000 0.0000000), wk = 0.0026042 k( 40) = ( 0.0000000 0.3900000 0.0000000), wk = 0.0026042 k( 41) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0026042 k( 42) = ( 0.0000000 0.4100000 0.0000000), wk = 0.0026042 k( 43) = ( 0.0000000 0.4200000 0.0000000), wk = 0.0026042 k( 44) = ( 0.0000000 0.4300000 0.0000000), wk = 0.0026042 k( 45) = ( 0.0000000 0.4400000 0.0000000), wk = 0.0026042 k( 46) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0026042 k( 47) = ( 0.0000000 0.4600000 0.0000000), wk = 0.0026042 k( 48) = ( 0.0000000 0.4700000 0.0000000), wk = 0.0026042 k( 49) = ( 0.0000000 0.4800000 0.0000000), wk = 0.0026042 k( 50) = ( 0.0000000 0.4900000 0.0000000), wk = 0.0026042 k( 51) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026042 k( 52) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026042 k( 53) = ( 0.0100000 0.5000000 0.0000000), wk = 0.0026042 k( 54) = ( 0.0200000 0.5000000 0.0000000), wk = 0.0026042 k( 55) = ( 0.0300000 0.5000000 0.0000000), wk = 0.0026042 k( 56) = ( 0.0400000 0.5000000 0.0000000), wk = 0.0026042 k( 57) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( 0.0600000 0.5000000 0.0000000), wk = 0.0026042 k( 59) = ( 0.0700000 0.5000000 0.0000000), wk = 0.0026042 k( 60) = ( 0.0800000 0.5000000 0.0000000), wk = 0.0026042 k( 61) = ( 0.0900000 0.5000000 0.0000000), wk = 0.0026042 k( 62) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0026042 k( 63) = ( 0.1100000 0.5000000 0.0000000), wk = 0.0026042 k( 64) = ( 0.1200000 0.5000000 0.0000000), wk = 0.0026042 k( 65) = ( 0.1300000 0.5000000 0.0000000), wk = 0.0026042 k( 66) = ( 0.1400000 0.5000000 0.0000000), wk = 0.0026042 k( 67) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0026042 k( 68) = ( 0.1600000 0.5000000 0.0000000), wk = 0.0026042 k( 69) = ( 0.1700000 0.5000000 0.0000000), wk = 0.0026042 k( 70) = ( 0.1800000 0.5000000 0.0000000), wk = 0.0026042 k( 71) = ( 0.1900000 0.5000000 0.0000000), wk = 0.0026042 k( 72) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0026042 k( 73) = ( 0.2100000 0.5000000 0.0000000), wk = 0.0026042 k( 74) = ( 0.2200000 0.5000000 0.0000000), wk = 0.0026042 k( 75) = ( 0.2300000 0.5000000 0.0000000), wk = 0.0026042 k( 76) = ( 0.2400000 0.5000000 0.0000000), wk = 0.0026042 k( 77) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0026042 k( 78) = ( 0.2600000 0.5000000 0.0000000), wk = 0.0026042 k( 79) = ( 0.2700000 0.5000000 0.0000000), wk = 0.0026042 k( 80) = ( 0.2800000 0.5000000 0.0000000), wk = 0.0026042 k( 81) = ( 0.2900000 0.5000000 0.0000000), wk = 0.0026042 k( 82) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0026042 k( 83) = ( 0.3100000 0.5000000 0.0000000), wk = 0.0026042 k( 84) = ( 0.3200000 0.5000000 0.0000000), wk = 0.0026042 k( 85) = ( 0.3300000 0.5000000 0.0000000), wk = 0.0026042 k( 86) = ( 0.3400000 0.5000000 0.0000000), wk = 0.0026042 k( 87) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0026042 k( 88) = ( 0.3600000 0.5000000 0.0000000), wk = 0.0026042 k( 89) = ( 0.3700000 0.5000000 0.0000000), wk = 0.0026042 k( 90) = ( 0.3800000 0.5000000 0.0000000), wk = 0.0026042 k( 91) = ( 0.3900000 0.5000000 0.0000000), wk = 0.0026042 k( 92) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0026042 k( 93) = ( 0.4100000 0.5000000 0.0000000), wk = 0.0026042 k( 94) = ( 0.4200000 0.5000000 0.0000000), wk = 0.0026042 k( 95) = ( 0.4300000 0.5000000 0.0000000), wk = 0.0026042 k( 96) = ( 0.4400000 0.5000000 0.0000000), wk = 0.0026042 k( 97) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0026042 k( 98) = ( 0.4600000 0.5000000 0.0000000), wk = 0.0026042 k( 99) = ( 0.4700000 0.5000000 0.0000000), wk = 0.0026042 k( 100) = ( 0.4800000 0.5000000 0.0000000), wk = 0.0026042 k( 101) = ( 0.4900000 0.5000000 0.0000000), wk = 0.0026042 k( 102) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026042 k( 103) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026042 k( 104) = ( 0.4929577 0.4929577 0.0000000), wk = 0.0026042 k( 105) = ( 0.4859155 0.4859155 0.0000000), wk = 0.0026042 k( 106) = ( 0.4788732 0.4788732 0.0000000), wk = 0.0026042 k( 107) = ( 0.4718310 0.4718310 0.0000000), wk = 0.0026042 k( 108) = ( 0.4647887 0.4647887 0.0000000), wk = 0.0026042 k( 109) = ( 0.4577465 0.4577465 0.0000000), wk = 0.0026042 k( 110) = ( 0.4507042 0.4507042 0.0000000), wk = 0.0026042 k( 111) = ( 0.4436620 0.4436620 0.0000000), wk = 0.0026042 k( 112) = ( 0.4366197 0.4366197 0.0000000), wk = 0.0026042 k( 113) = ( 0.4295775 0.4295775 0.0000000), wk = 0.0026042 k( 114) = ( 0.4225352 0.4225352 0.0000000), wk = 0.0026042 k( 115) = ( 0.4154930 0.4154930 0.0000000), wk = 0.0026042 k( 116) = ( 0.4084507 0.4084507 0.0000000), wk = 0.0026042 k( 117) = ( 0.4014085 0.4014085 0.0000000), wk = 0.0026042 k( 118) = ( 0.3943662 0.3943662 0.0000000), wk = 0.0026042 k( 119) = ( 0.3873239 0.3873239 0.0000000), wk = 0.0026042 k( 120) = ( 0.3802817 0.3802817 -0.0000000), wk = 0.0026042 k( 121) = ( 0.3732394 0.3732394 0.0000000), wk = 0.0026042 k( 122) = ( 0.3661972 0.3661972 0.0000000), wk = 0.0026042 k( 123) = ( 0.3591549 0.3591549 0.0000000), wk = 0.0026042 k( 124) = ( 0.3521127 0.3521127 0.0000000), wk = 0.0026042 k( 125) = ( 0.3450704 0.3450704 0.0000000), wk = 0.0026042 k( 126) = ( 0.3380282 0.3380282 -0.0000000), wk = 0.0026042 k( 127) = ( 0.3309859 0.3309859 0.0000000), wk = 0.0026042 k( 128) = ( 0.3239437 0.3239437 0.0000000), wk = 0.0026042 k( 129) = ( 0.3169014 0.3169014 0.0000000), wk = 0.0026042 k( 130) = ( 0.3098592 0.3098592 0.0000000), wk = 0.0026042 k( 131) = ( 0.3028169 0.3028169 0.0000000), wk = 0.0026042 k( 132) = ( 0.2957746 0.2957746 0.0000000), wk = 0.0026042 k( 133) = ( 0.2887324 0.2887324 0.0000000), wk = 0.0026042 k( 134) = ( 0.2816901 0.2816901 0.0000000), wk = 0.0026042 k( 135) = ( 0.2746479 0.2746479 0.0000000), wk = 0.0026042 k( 136) = ( 0.2676056 0.2676056 0.0000000), wk = 0.0026042 k( 137) = ( 0.2605634 0.2605634 0.0000000), wk = 0.0026042 k( 138) = ( 0.2535211 0.2535211 0.0000000), wk = 0.0026042 k( 139) = ( 0.2464789 0.2464789 0.0000000), wk = 0.0026042 k( 140) = ( 0.2394366 0.2394366 0.0000000), wk = 0.0026042 k( 141) = ( 0.2323944 0.2323944 0.0000000), wk = 0.0026042 k( 142) = ( 0.2253521 0.2253521 0.0000000), wk = 0.0026042 k( 143) = ( 0.2183099 0.2183099 0.0000000), wk = 0.0026042 k( 144) = ( 0.2112676 0.2112676 0.0000000), wk = 0.0026042 k( 145) = ( 0.2042253 0.2042253 0.0000000), wk = 0.0026042 k( 146) = ( 0.1971831 0.1971831 0.0000000), wk = 0.0026042 k( 147) = ( 0.1901409 0.1901409 0.0000000), wk = 0.0026042 k( 148) = ( 0.1830986 0.1830986 0.0000000), wk = 0.0026042 k( 149) = ( 0.1760563 0.1760563 0.0000000), wk = 0.0026042 k( 150) = ( 0.1690141 0.1690141 0.0000000), wk = 0.0026042 k( 151) = ( 0.1619718 0.1619718 0.0000000), wk = 0.0026042 k( 152) = ( 0.1549296 0.1549296 0.0000000), wk = 0.0026042 k( 153) = ( 0.1478873 0.1478873 0.0000000), wk = 0.0026042 k( 154) = ( 0.1408451 0.1408451 0.0000000), wk = 0.0026042 k( 155) = ( 0.1338028 0.1338028 0.0000000), wk = 0.0026042 k( 156) = ( 0.1267606 0.1267606 0.0000000), wk = 0.0026042 k( 157) = ( 0.1197183 0.1197183 0.0000000), wk = 0.0026042 k( 158) = ( 0.1126761 0.1126761 0.0000000), wk = 0.0026042 k( 159) = ( 0.1056338 0.1056338 0.0000000), wk = 0.0026042 k( 160) = ( 0.0985916 0.0985916 0.0000000), wk = 0.0026042 k( 161) = ( 0.0915493 0.0915493 0.0000000), wk = 0.0026042 k( 162) = ( 0.0845070 0.0845070 0.0000000), wk = 0.0026042 k( 163) = ( 0.0774648 0.0774648 0.0000000), wk = 0.0026042 k( 164) = ( 0.0704225 0.0704225 0.0000000), wk = 0.0026042 k( 165) = ( 0.0633803 0.0633803 0.0000000), wk = 0.0026042 k( 166) = ( 0.0563380 0.0563380 0.0000000), wk = 0.0026042 k( 167) = ( 0.0492958 0.0492958 0.0000000), wk = 0.0026042 k( 168) = ( 0.0422535 0.0422535 0.0000000), wk = 0.0026042 k( 169) = ( 0.0352113 0.0352113 0.0000000), wk = 0.0026042 k( 170) = ( 0.0281690 0.0281690 0.0000000), wk = 0.0026042 k( 171) = ( 0.0211268 0.0211268 0.0000000), wk = 0.0026042 k( 172) = ( 0.0140845 0.0140845 0.0000000), wk = 0.0026042 k( 173) = ( 0.0070422 0.0070422 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 176) = ( 0.0058140 0.0058140 0.0058140), wk = 0.0026042 k( 177) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0026042 k( 178) = ( 0.0174419 0.0174419 0.0174419), wk = 0.0026042 k( 179) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0026042 k( 180) = ( 0.0290698 0.0290698 0.0290698), wk = 0.0026042 k( 181) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0026042 k( 182) = ( 0.0406977 0.0406977 0.0406977), wk = 0.0026042 k( 183) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0026042 k( 184) = ( 0.0523256 0.0523256 0.0523256), wk = 0.0026042 k( 185) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0026042 k( 186) = ( 0.0639535 0.0639535 0.0639535), wk = 0.0026042 k( 187) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0026042 k( 188) = ( 0.0755814 0.0755814 0.0755814), wk = 0.0026042 k( 189) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0026042 k( 190) = ( 0.0872093 0.0872093 0.0872093), wk = 0.0026042 k( 191) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0026042 k( 192) = ( 0.0988372 0.0988372 0.0988372), wk = 0.0026042 k( 193) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0026042 k( 194) = ( 0.1104651 0.1104651 0.1104651), wk = 0.0026042 k( 195) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0026042 k( 196) = ( 0.1220930 0.1220930 0.1220930), wk = 0.0026042 k( 197) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0026042 k( 198) = ( 0.1337209 0.1337209 0.1337209), wk = 0.0026042 k( 199) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0026042 k( 200) = ( 0.1453488 0.1453488 0.1453488), wk = 0.0026042 k( 201) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0026042 k( 202) = ( 0.1569767 0.1569767 0.1569767), wk = 0.0026042 k( 203) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0026042 k( 204) = ( 0.1686046 0.1686046 0.1686046), wk = 0.0026042 k( 205) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0026042 k( 206) = ( 0.1802326 0.1802326 0.1802326), wk = 0.0026042 k( 207) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0026042 k( 208) = ( 0.1918605 0.1918605 0.1918605), wk = 0.0026042 k( 209) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0026042 k( 210) = ( 0.2034884 0.2034884 0.2034884), wk = 0.0026042 k( 211) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0026042 k( 212) = ( 0.2151163 0.2151163 0.2151163), wk = 0.0026042 k( 213) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0026042 k( 214) = ( 0.2267442 0.2267442 0.2267442), wk = 0.0026042 k( 215) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0026042 k( 216) = ( 0.2383721 0.2383721 0.2383721), wk = 0.0026042 k( 217) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0026042 k( 218) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026042 k( 219) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0026042 k( 220) = ( 0.2616279 0.2616279 0.2616279), wk = 0.0026042 k( 221) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0026042 k( 222) = ( 0.2732558 0.2732558 0.2732558), wk = 0.0026042 k( 223) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0026042 k( 224) = ( 0.2848837 0.2848837 0.2848837), wk = 0.0026042 k( 225) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0026042 k( 226) = ( 0.2965116 0.2965116 0.2965116), wk = 0.0026042 k( 227) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0026042 k( 228) = ( 0.3081395 0.3081395 0.3081395), wk = 0.0026042 k( 229) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0026042 k( 230) = ( 0.3197674 0.3197674 0.3197674), wk = 0.0026042 k( 231) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0026042 k( 232) = ( 0.3313953 0.3313953 0.3313953), wk = 0.0026042 k( 233) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0026042 k( 234) = ( 0.3430233 0.3430233 0.3430233), wk = 0.0026042 k( 235) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0026042 k( 236) = ( 0.3546512 0.3546512 0.3546512), wk = 0.0026042 k( 237) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0026042 k( 238) = ( 0.3662791 0.3662791 0.3662791), wk = 0.0026042 k( 239) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0026042 k( 240) = ( 0.3779070 0.3779070 0.3779070), wk = 0.0026042 k( 241) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0026042 k( 242) = ( 0.3895349 0.3895349 0.3895349), wk = 0.0026042 k( 243) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0026042 k( 244) = ( 0.4011628 0.4011628 0.4011628), wk = 0.0026042 k( 245) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0026042 k( 246) = ( 0.4127907 0.4127907 0.4127907), wk = 0.0026042 k( 247) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0026042 k( 248) = ( 0.4244186 0.4244186 0.4244186), wk = 0.0026042 k( 249) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0026042 k( 250) = ( 0.4360465 0.4360465 0.4360465), wk = 0.0026042 k( 251) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0026042 k( 252) = ( 0.4476744 0.4476744 0.4476744), wk = 0.0026042 k( 253) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0026042 k( 254) = ( 0.4593023 0.4593023 0.4593023), wk = 0.0026042 k( 255) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0026042 k( 256) = ( 0.4709302 0.4709302 0.4709302), wk = 0.0026042 k( 257) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0026042 k( 258) = ( 0.4825581 0.4825581 0.4825581), wk = 0.0026042 k( 259) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0026042 k( 260) = ( 0.4941860 0.4941860 0.4941860), wk = 0.0026042 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 263) = ( 0.4929577 0.5000000 0.4929577), wk = 0.0026042 k( 264) = ( 0.4859155 0.5000000 0.4859155), wk = 0.0026042 k( 265) = ( 0.4788732 0.5000000 0.4788732), wk = 0.0026042 k( 266) = ( 0.4718310 0.5000000 0.4718310), wk = 0.0026042 k( 267) = ( 0.4647887 0.5000000 0.4647887), wk = 0.0026042 k( 268) = ( 0.4577465 0.5000000 0.4577465), wk = 0.0026042 k( 269) = ( 0.4507042 0.5000000 0.4507042), wk = 0.0026042 k( 270) = ( 0.4436620 0.5000000 0.4436620), wk = 0.0026042 k( 271) = ( 0.4366197 0.5000000 0.4366197), wk = 0.0026042 k( 272) = ( 0.4295775 0.5000000 0.4295775), wk = 0.0026042 k( 273) = ( 0.4225352 0.5000000 0.4225352), wk = 0.0026042 k( 274) = ( 0.4154930 0.5000000 0.4154930), wk = 0.0026042 k( 275) = ( 0.4084507 0.5000000 0.4084507), wk = 0.0026042 k( 276) = ( 0.4014085 0.5000000 0.4014085), wk = 0.0026042 k( 277) = ( 0.3943662 0.5000000 0.3943662), wk = 0.0026042 k( 278) = ( 0.3873239 0.5000000 0.3873239), wk = 0.0026042 k( 279) = ( 0.3802817 0.5000000 0.3802817), wk = 0.0026042 k( 280) = ( 0.3732394 0.5000000 0.3732394), wk = 0.0026042 k( 281) = ( 0.3661972 0.5000000 0.3661972), wk = 0.0026042 k( 282) = ( 0.3591549 0.5000000 0.3591549), wk = 0.0026042 k( 283) = ( 0.3521127 0.5000000 0.3521127), wk = 0.0026042 k( 284) = ( 0.3450704 0.5000000 0.3450704), wk = 0.0026042 k( 285) = ( 0.3380282 0.5000000 0.3380282), wk = 0.0026042 k( 286) = ( 0.3309859 0.5000000 0.3309859), wk = 0.0026042 k( 287) = ( 0.3239437 0.5000000 0.3239437), wk = 0.0026042 k( 288) = ( 0.3169014 0.5000000 0.3169014), wk = 0.0026042 k( 289) = ( 0.3098592 0.5000000 0.3098592), wk = 0.0026042 k( 290) = ( 0.3028169 0.5000000 0.3028169), wk = 0.0026042 k( 291) = ( 0.2957746 0.5000000 0.2957746), wk = 0.0026042 k( 292) = ( 0.2887324 0.5000000 0.2887324), wk = 0.0026042 k( 293) = ( 0.2816901 0.5000000 0.2816901), wk = 0.0026042 k( 294) = ( 0.2746479 0.5000000 0.2746479), wk = 0.0026042 k( 295) = ( 0.2676056 0.5000000 0.2676056), wk = 0.0026042 k( 296) = ( 0.2605634 0.5000000 0.2605634), wk = 0.0026042 k( 297) = ( 0.2535211 0.5000000 0.2535211), wk = 0.0026042 k( 298) = ( 0.2464789 0.5000000 0.2464789), wk = 0.0026042 k( 299) = ( 0.2394366 0.5000000 0.2394366), wk = 0.0026042 k( 300) = ( 0.2323944 0.5000000 0.2323944), wk = 0.0026042 k( 301) = ( 0.2253521 0.5000000 0.2253521), wk = 0.0026042 k( 302) = ( 0.2183099 0.5000000 0.2183099), wk = 0.0026042 k( 303) = ( 0.2112676 0.5000000 0.2112676), wk = 0.0026042 k( 304) = ( 0.2042253 0.5000000 0.2042253), wk = 0.0026042 k( 305) = ( 0.1971831 0.5000000 0.1971831), wk = 0.0026042 k( 306) = ( 0.1901409 0.5000000 0.1901409), wk = 0.0026042 k( 307) = ( 0.1830986 0.5000000 0.1830986), wk = 0.0026042 k( 308) = ( 0.1760563 0.5000000 0.1760563), wk = 0.0026042 k( 309) = ( 0.1690141 0.5000000 0.1690141), wk = 0.0026042 k( 310) = ( 0.1619718 0.5000000 0.1619718), wk = 0.0026042 k( 311) = ( 0.1549296 0.5000000 0.1549296), wk = 0.0026042 k( 312) = ( 0.1478873 0.5000000 0.1478873), wk = 0.0026042 k( 313) = ( 0.1408451 0.5000000 0.1408451), wk = 0.0026042 k( 314) = ( 0.1338028 0.5000000 0.1338028), wk = 0.0026042 k( 315) = ( 0.1267606 0.5000000 0.1267606), wk = 0.0026042 k( 316) = ( 0.1197183 0.5000000 0.1197183), wk = 0.0026042 k( 317) = ( 0.1126761 0.5000000 0.1126761), wk = 0.0026042 k( 318) = ( 0.1056338 0.5000000 0.1056338), wk = 0.0026042 k( 319) = ( 0.0985916 0.5000000 0.0985916), wk = 0.0026042 k( 320) = ( 0.0915493 0.5000000 0.0915493), wk = 0.0026042 k( 321) = ( 0.0845070 0.5000000 0.0845070), wk = 0.0026042 k( 322) = ( 0.0774648 0.5000000 0.0774648), wk = 0.0026042 k( 323) = ( 0.0704225 0.5000000 0.0704225), wk = 0.0026042 k( 324) = ( 0.0633803 0.5000000 0.0633803), wk = 0.0026042 k( 325) = ( 0.0563380 0.5000000 0.0563380), wk = 0.0026042 k( 326) = ( 0.0492958 0.5000000 0.0492958), wk = 0.0026042 k( 327) = ( 0.0422535 0.5000000 0.0422535), wk = 0.0026042 k( 328) = ( 0.0352113 0.5000000 0.0352113), wk = 0.0026042 k( 329) = ( 0.0281690 0.5000000 0.0281690), wk = 0.0026042 k( 330) = ( 0.0211268 0.5000000 0.0211268), wk = 0.0026042 k( 331) = ( 0.0140845 0.5000000 0.0140845), wk = 0.0026042 k( 332) = ( 0.0070422 0.5000000 0.0070422), wk = 0.0026042 k( 333) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026042 k( 334) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026042 k( 335) = ( 0.5000000 0.5000000 0.0100000), wk = 0.0026042 k( 336) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0026042 k( 337) = ( 0.5000000 0.5000000 0.0300000), wk = 0.0026042 k( 338) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0026042 k( 339) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0026042 k( 340) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0026042 k( 341) = ( 0.5000000 0.5000000 0.0700000), wk = 0.0026042 k( 342) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0026042 k( 343) = ( 0.5000000 0.5000000 0.0900000), wk = 0.0026042 k( 344) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0026042 k( 345) = ( 0.5000000 0.5000000 0.1100000), wk = 0.0026042 k( 346) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0026042 k( 347) = ( 0.5000000 0.5000000 0.1300000), wk = 0.0026042 k( 348) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0026042 k( 349) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0026042 k( 350) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0026042 k( 351) = ( 0.5000000 0.5000000 0.1700000), wk = 0.0026042 k( 352) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0026042 k( 353) = ( 0.5000000 0.5000000 0.1900000), wk = 0.0026042 k( 354) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0026042 k( 355) = ( 0.5000000 0.5000000 0.2100000), wk = 0.0026042 k( 356) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0026042 k( 357) = ( 0.5000000 0.5000000 0.2300000), wk = 0.0026042 k( 358) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0026042 k( 359) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0026042 k( 360) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0026042 k( 361) = ( 0.5000000 0.5000000 0.2700000), wk = 0.0026042 k( 362) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0026042 k( 363) = ( 0.5000000 0.5000000 0.2900000), wk = 0.0026042 k( 364) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0026042 k( 365) = ( 0.5000000 0.5000000 0.3100000), wk = 0.0026042 k( 366) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0026042 k( 367) = ( 0.5000000 0.5000000 0.3300000), wk = 0.0026042 k( 368) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0026042 k( 369) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0026042 k( 370) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0026042 k( 371) = ( 0.5000000 0.5000000 0.3700000), wk = 0.0026042 k( 372) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0026042 k( 373) = ( 0.5000000 0.5000000 0.3900000), wk = 0.0026042 k( 374) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0026042 k( 375) = ( 0.5000000 0.5000000 0.4100000), wk = 0.0026042 k( 376) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0026042 k( 377) = ( 0.5000000 0.5000000 0.4300000), wk = 0.0026042 k( 378) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0026042 k( 379) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0026042 k( 380) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0026042 k( 381) = ( 0.5000000 0.5000000 0.4700000), wk = 0.0026042 k( 382) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0026042 k( 383) = ( 0.5000000 0.5000000 0.4900000), wk = 0.0026042 k( 384) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 Dense grid: 30551 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 212, 22) NL pseudopotentials 0.08 Mb ( 106, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 849) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 212, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 48, 2, 22) The potential is recalculated from file : ./LiAg.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.1 secs Computing kpt #: 23 total cpu time spent up to now is 4.2 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs Computing kpt #: 26 total cpu time spent up to now is 4.5 secs Computing kpt #: 27 total cpu time spent up to now is 4.6 secs Computing kpt #: 28 total cpu time spent up to now is 4.7 secs Computing kpt #: 29 total cpu time spent up to now is 4.9 secs Computing kpt #: 30 total cpu time spent up to now is 5.0 secs Computing kpt #: 31 total cpu time spent up to now is 5.1 secs Computing kpt #: 32 total cpu time spent up to now is 5.2 secs Computing kpt #: 33 total cpu time spent up to now is 5.3 secs Computing kpt #: 34 total cpu time spent up to now is 5.5 secs Computing kpt #: 35 total cpu time spent up to now is 5.6 secs Computing kpt #: 36 total cpu time spent up to now is 5.7 secs Computing kpt #: 37 total cpu time spent up to now is 5.8 secs Computing kpt #: 38 total cpu time spent up to now is 6.0 secs Computing kpt #: 39 total cpu time spent up to now is 6.1 secs Computing kpt #: 40 total cpu time spent up to now is 6.2 secs Computing kpt #: 41 total cpu time spent up to now is 6.4 secs Computing kpt #: 42 total cpu time spent up to now is 6.5 secs Computing kpt #: 43 total cpu time spent up to now is 6.7 secs Computing kpt #: 44 total cpu time spent up to now is 6.8 secs Computing kpt #: 45 total cpu time spent up to now is 6.9 secs Computing kpt #: 46 total cpu time spent up to now is 7.1 secs Computing kpt #: 47 total cpu time spent up to now is 7.2 secs Computing kpt #: 48 total cpu time spent up to now is 7.4 secs Computing kpt #: 49 total cpu time spent up to now is 7.6 secs Computing kpt #: 50 total cpu time spent up to now is 7.8 secs Computing kpt #: 51 total cpu time spent up to now is 7.9 secs Computing kpt #: 52 total cpu time spent up to now is 8.1 secs Computing kpt #: 53 total cpu time spent up to now is 8.3 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.5 secs Computing kpt #: 56 total cpu time spent up to now is 8.7 secs Computing kpt #: 57 total cpu time spent up to now is 8.8 secs Computing kpt #: 58 total cpu time spent up to now is 9.0 secs Computing kpt #: 59 total cpu time spent up to now is 9.1 secs Computing kpt #: 60 total cpu time spent up to now is 9.2 secs Computing kpt #: 61 total cpu time spent up to now is 9.3 secs Computing kpt #: 62 total cpu time spent up to now is 9.5 secs Computing kpt #: 63 total cpu time spent up to now is 9.6 secs Computing kpt #: 64 total cpu time spent up to now is 9.7 secs Computing kpt #: 65 total cpu time spent up to now is 9.9 secs Computing kpt #: 66 total cpu time spent up to now is 10.0 secs Computing kpt #: 67 total cpu time spent up to now is 10.1 secs Computing kpt #: 68 total cpu time spent up to now is 10.2 secs Computing kpt #: 69 total cpu time spent up to now is 10.3 secs Computing kpt #: 70 total cpu time spent up to now is 10.4 secs Computing kpt #: 71 total cpu time spent up to now is 10.6 secs Computing kpt #: 72 total cpu time spent up to now is 10.7 secs Computing kpt #: 73 total cpu time spent up to now is 10.8 secs Computing kpt #: 74 total cpu time spent up to now is 10.9 secs Computing kpt #: 75 total cpu time spent up to now is 11.0 secs Computing kpt #: 76 total cpu time spent up to now is 11.1 secs Computing kpt #: 77 total cpu time spent up to now is 11.2 secs Computing kpt #: 78 total cpu time spent up to now is 11.3 secs Computing kpt #: 79 total cpu time spent up to now is 11.4 secs Computing kpt #: 80 total cpu time spent up to now is 11.5 secs Computing kpt #: 81 total cpu time spent up to now is 11.6 secs Computing kpt #: 82 total cpu time spent up to now is 11.7 secs Computing kpt #: 83 total cpu time spent up to now is 11.8 secs Computing kpt #: 84 total cpu time spent up to now is 11.9 secs Computing kpt #: 85 total cpu time spent up to now is 12.0 secs Computing kpt #: 86 total cpu time spent up to now is 12.1 secs Computing kpt #: 87 total cpu time spent up to now is 12.2 secs Computing kpt #: 88 total cpu time spent up to now is 12.3 secs Computing kpt #: 89 total cpu time spent up to now is 12.4 secs Computing kpt #: 90 total cpu time spent up to now is 12.5 secs Computing kpt #: 91 total cpu time spent up to now is 12.6 secs Computing kpt #: 92 total cpu time spent up to now is 12.7 secs Computing kpt #: 93 total cpu time spent up to now is 12.8 secs Computing kpt #: 94 total cpu time spent up to now is 12.9 secs Computing kpt #: 95 total cpu time spent up to now is 13.0 secs Computing kpt #: 96 total cpu time spent up to now is 13.2 secs Computing kpt #: 97 total cpu time spent up to now is 13.3 secs Computing kpt #: 98 total cpu time spent up to now is 13.4 secs Computing kpt #: 99 total cpu time spent up to now is 13.5 secs Computing kpt #: 100 total cpu time spent up to now is 13.5 secs Computing kpt #: 101 total cpu time spent up to now is 13.7 secs Computing kpt #: 102 total cpu time spent up to now is 13.8 secs Computing kpt #: 103 total cpu time spent up to now is 13.9 secs Computing kpt #: 104 total cpu time spent up to now is 14.0 secs Computing kpt #: 105 total cpu time spent up to now is 14.1 secs Computing kpt #: 106 total cpu time spent up to now is 14.2 secs Computing kpt #: 107 total cpu time spent up to now is 14.3 secs Computing kpt #: 108 total cpu time spent up to now is 14.4 secs Computing kpt #: 109 total cpu time spent up to now is 14.5 secs Computing kpt #: 110 total cpu time spent up to now is 14.6 secs Computing kpt #: 111 total cpu time spent up to now is 14.7 secs Computing kpt #: 112 total cpu time spent up to now is 14.8 secs Computing kpt #: 113 total cpu time spent up to now is 14.9 secs Computing kpt #: 114 total cpu time spent up to now is 15.0 secs Computing kpt #: 115 total cpu time spent up to now is 15.1 secs Computing kpt #: 116 total cpu time spent up to now is 15.3 secs Computing kpt #: 117 total cpu time spent up to now is 15.4 secs Computing kpt #: 118 total cpu time spent up to now is 15.5 secs Computing kpt #: 119 total cpu time spent up to now is 15.6 secs Computing kpt #: 120 total cpu time spent up to now is 15.7 secs Computing kpt #: 121 total cpu time spent up to now is 15.8 secs Computing kpt #: 122 total cpu time spent up to now is 15.9 secs Computing kpt #: 123 total cpu time spent up to now is 16.0 secs Computing kpt #: 124 total cpu time spent up to now is 16.1 secs Computing kpt #: 125 total cpu time spent up to now is 16.2 secs Computing kpt #: 126 total cpu time spent up to now is 16.3 secs Computing kpt #: 127 total cpu time spent up to now is 16.4 secs Computing kpt #: 128 total cpu time spent up to now is 16.5 secs Computing kpt #: 129 total cpu time spent up to now is 16.6 secs Computing kpt #: 130 total cpu time spent up to now is 16.7 secs Computing kpt #: 131 total cpu time spent up to now is 16.8 secs Computing kpt #: 132 total cpu time spent up to now is 16.9 secs Computing kpt #: 133 total cpu time spent up to now is 17.0 secs Computing kpt #: 134 total cpu time spent up to now is 17.1 secs Computing kpt #: 135 total cpu time spent up to now is 17.3 secs Computing kpt #: 136 total cpu time spent up to now is 17.4 secs Computing kpt #: 137 total cpu time spent up to now is 17.5 secs Computing kpt #: 138 total cpu time spent up to now is 17.6 secs Computing kpt #: 139 total cpu time spent up to now is 17.7 secs Computing kpt #: 140 total cpu time spent up to now is 17.8 secs Computing kpt #: 141 total cpu time spent up to now is 18.0 secs Computing kpt #: 142 total cpu time spent up to now is 18.1 secs Computing kpt #: 143 total cpu time spent up to now is 18.2 secs Computing kpt #: 144 total cpu time spent up to now is 18.3 secs Computing kpt #: 145 total cpu time spent up to now is 18.5 secs Computing kpt #: 146 total cpu time spent up to now is 18.6 secs Computing kpt #: 147 total cpu time spent up to now is 18.7 secs Computing kpt #: 148 total cpu time spent up to now is 18.8 secs Computing kpt #: 149 total cpu time spent up to now is 18.9 secs Computing kpt #: 150 total cpu time spent up to now is 19.1 secs Computing kpt #: 151 total cpu time spent up to now is 19.2 secs Computing kpt #: 152 total cpu time spent up to now is 19.3 secs Computing kpt #: 153 total cpu time spent up to now is 19.4 secs Computing kpt #: 154 total cpu time spent up to now is 19.5 secs Computing kpt #: 155 total cpu time spent up to now is 19.6 secs Computing kpt #: 156 total cpu time spent up to now is 19.8 secs Computing kpt #: 157 total cpu time spent up to now is 19.9 secs Computing kpt #: 158 total cpu time spent up to now is 20.0 secs Computing kpt #: 159 total cpu time spent up to now is 20.1 secs Computing kpt #: 160 total cpu time spent up to now is 20.2 secs Computing kpt #: 161 total cpu time spent up to now is 20.3 secs Computing kpt #: 162 total cpu time spent up to now is 20.4 secs Computing kpt #: 163 total cpu time spent up to now is 20.6 secs Computing kpt #: 164 total cpu time spent up to now is 20.7 secs Computing kpt #: 165 total cpu time spent up to now is 20.8 secs Computing kpt #: 166 total cpu time spent up to now is 20.9 secs Computing kpt #: 167 total cpu time spent up to now is 21.0 secs Computing kpt #: 168 total cpu time spent up to now is 21.2 secs Computing kpt #: 169 total cpu time spent up to now is 21.3 secs Computing kpt #: 170 total cpu time spent up to now is 21.4 secs Computing kpt #: 171 total cpu time spent up to now is 21.5 secs Computing kpt #: 172 total cpu time spent up to now is 21.7 secs Computing kpt #: 173 total cpu time spent up to now is 21.8 secs Computing kpt #: 174 total cpu time spent up to now is 21.9 secs Computing kpt #: 175 total cpu time spent up to now is 22.0 secs Computing kpt #: 176 total cpu time spent up to now is 22.1 secs Computing kpt #: 177 total cpu time spent up to now is 22.2 secs Computing kpt #: 178 total cpu time spent up to now is 22.3 secs Computing kpt #: 179 total cpu time spent up to now is 22.4 secs Computing kpt #: 180 total cpu time spent up to now is 22.6 secs Computing kpt #: 181 total cpu time spent up to now is 22.7 secs Computing kpt #: 182 total cpu time spent up to now is 22.8 secs Computing kpt #: 183 total cpu time spent up to now is 22.9 secs Computing kpt #: 184 total cpu time spent up to now is 23.1 secs Computing kpt #: 185 total cpu time spent up to now is 23.2 secs Computing kpt #: 186 total cpu time spent up to now is 23.4 secs Computing kpt #: 187 total cpu time spent up to now is 23.6 secs Computing kpt #: 188 total cpu time spent up to now is 23.8 secs Computing kpt #: 189 total cpu time spent up to now is 24.0 secs Computing kpt #: 190 total cpu time spent up to now is 24.2 secs Computing kpt #: 191 total cpu time spent up to now is 24.4 secs Computing kpt #: 192 total cpu time spent up to now is 24.6 secs Computing kpt #: 193 total cpu time spent up to now is 24.8 secs Computing kpt #: 194 total cpu time spent up to now is 25.0 secs Computing kpt #: 195 total cpu time spent up to now is 25.2 secs Computing kpt #: 196 total cpu time spent up to now is 25.4 secs Computing kpt #: 197 total cpu time spent up to now is 25.6 secs Computing kpt #: 198 total cpu time spent up to now is 25.9 secs Computing kpt #: 199 total cpu time spent up to now is 26.1 secs Computing kpt #: 200 total cpu time spent up to now is 26.3 secs Computing kpt #: 201 total cpu time spent up to now is 26.6 secs Computing kpt #: 202 total cpu time spent up to now is 26.8 secs Computing kpt #: 203 total cpu time spent up to now is 27.0 secs Computing kpt #: 204 total cpu time spent up to now is 27.1 secs Computing kpt #: 205 total cpu time spent up to now is 27.3 secs Computing kpt #: 206 total cpu time spent up to now is 27.5 secs Computing kpt #: 207 total cpu time spent up to now is 27.6 secs Computing kpt #: 208 total cpu time spent up to now is 27.8 secs Computing kpt #: 209 total cpu time spent up to now is 28.0 secs Computing kpt #: 210 total cpu time spent up to now is 28.2 secs Computing kpt #: 211 total cpu time spent up to now is 28.4 secs Computing kpt #: 212 total cpu time spent up to now is 28.6 secs Computing kpt #: 213 total cpu time spent up to now is 28.7 secs Computing kpt #: 214 total cpu time spent up to now is 28.9 secs Computing kpt #: 215 total cpu time spent up to now is 29.0 secs Computing kpt #: 216 total cpu time spent up to now is 29.1 secs Computing kpt #: 217 total cpu time spent up to now is 29.3 secs Computing kpt #: 218 total cpu time spent up to now is 29.4 secs Computing kpt #: 219 total cpu time spent up to now is 29.6 secs Computing kpt #: 220 total cpu time spent up to now is 29.7 secs Computing kpt #: 221 total cpu time spent up to now is 29.8 secs Computing kpt #: 222 total cpu time spent up to now is 30.0 secs Computing kpt #: 223 total cpu time spent up to now is 30.1 secs Computing kpt #: 224 total cpu time spent up to now is 30.3 secs Computing kpt #: 225 total cpu time spent up to now is 30.4 secs Computing kpt #: 226 total cpu time spent up to now is 30.6 secs Computing kpt #: 227 total cpu time spent up to now is 30.7 secs Computing kpt #: 228 total cpu time spent up to now is 30.8 secs Computing kpt #: 229 total cpu time spent up to now is 31.0 secs Computing kpt #: 230 total cpu time spent up to now is 31.1 secs Computing kpt #: 231 total cpu time spent up to now is 31.2 secs Computing kpt #: 232 total cpu time spent up to now is 31.4 secs Computing kpt #: 233 total cpu time spent up to now is 31.5 secs Computing kpt #: 234 total cpu time spent up to now is 31.6 secs Computing kpt #: 235 total cpu time spent up to now is 31.8 secs Computing kpt #: 236 total cpu time spent up to now is 31.9 secs Computing kpt #: 237 total cpu time spent up to now is 32.0 secs Computing kpt #: 238 total cpu time spent up to now is 32.2 secs Computing kpt #: 239 total cpu time spent up to now is 32.3 secs Computing kpt #: 240 total cpu time spent up to now is 32.5 secs Computing kpt #: 241 total cpu time spent up to now is 32.6 secs Computing kpt #: 242 total cpu time spent up to now is 32.7 secs Computing kpt #: 243 total cpu time spent up to now is 32.9 secs Computing kpt #: 244 total cpu time spent up to now is 33.0 secs Computing kpt #: 245 total cpu time spent up to now is 33.1 secs Computing kpt #: 246 total cpu time spent up to now is 33.3 secs Computing kpt #: 247 total cpu time spent up to now is 33.4 secs Computing kpt #: 248 total cpu time spent up to now is 33.5 secs Computing kpt #: 249 total cpu time spent up to now is 33.7 secs Computing kpt #: 250 total cpu time spent up to now is 33.9 secs Computing kpt #: 251 total cpu time spent up to now is 34.0 secs Computing kpt #: 252 total cpu time spent up to now is 34.4 secs Computing kpt #: 253 total cpu time spent up to now is 34.5 secs Computing kpt #: 254 total cpu time spent up to now is 34.7 secs Computing kpt #: 255 total cpu time spent up to now is 34.8 secs Computing kpt #: 256 total cpu time spent up to now is 35.0 secs Computing kpt #: 257 total cpu time spent up to now is 35.1 secs Computing kpt #: 258 total cpu time spent up to now is 35.3 secs Computing kpt #: 259 total cpu time spent up to now is 35.4 secs Computing kpt #: 260 total cpu time spent up to now is 35.5 secs Computing kpt #: 261 total cpu time spent up to now is 35.7 secs Computing kpt #: 262 total cpu time spent up to now is 35.8 secs Computing kpt #: 263 total cpu time spent up to now is 35.9 secs Computing kpt #: 264 total cpu time spent up to now is 36.1 secs Computing kpt #: 265 total cpu time spent up to now is 36.2 secs Computing kpt #: 266 total cpu time spent up to now is 36.3 secs Computing kpt #: 267 total cpu time spent up to now is 36.5 secs Computing kpt #: 268 total cpu time spent up to now is 36.6 secs Computing kpt #: 269 total cpu time spent up to now is 36.8 secs Computing kpt #: 270 total cpu time spent up to now is 36.9 secs Computing kpt #: 271 total cpu time spent up to now is 37.0 secs Computing kpt #: 272 total cpu time spent up to now is 37.1 secs Computing kpt #: 273 total cpu time spent up to now is 37.3 secs Computing kpt #: 274 total cpu time spent up to now is 37.4 secs Computing kpt #: 275 total cpu time spent up to now is 37.5 secs Computing kpt #: 276 total cpu time spent up to now is 37.6 secs Computing kpt #: 277 total cpu time spent up to now is 37.7 secs Computing kpt #: 278 total cpu time spent up to now is 37.8 secs Computing kpt #: 279 total cpu time spent up to now is 37.9 secs Computing kpt #: 280 total cpu time spent up to now is 38.0 secs Computing kpt #: 281 total cpu time spent up to now is 38.1 secs Computing kpt #: 282 total cpu time spent up to now is 38.2 secs Computing kpt #: 283 total cpu time spent up to now is 38.3 secs Computing kpt #: 284 total cpu time spent up to now is 38.4 secs Computing kpt #: 285 total cpu time spent up to now is 38.5 secs Computing kpt #: 286 total cpu time spent up to now is 38.6 secs Computing kpt #: 287 total cpu time spent up to now is 38.8 secs Computing kpt #: 288 total cpu time spent up to now is 38.9 secs Computing kpt #: 289 total cpu time spent up to now is 39.0 secs Computing kpt #: 290 total cpu time spent up to now is 39.1 secs Computing kpt #: 291 total cpu time spent up to now is 39.2 secs Computing kpt #: 292 total cpu time spent up to now is 39.3 secs Computing kpt #: 293 total cpu time spent up to now is 39.4 secs Computing kpt #: 294 total cpu time spent up to now is 39.5 secs Computing kpt #: 295 total cpu time spent up to now is 39.6 secs Computing kpt #: 296 total cpu time spent up to now is 39.7 secs Computing kpt #: 297 total cpu time spent up to now is 39.8 secs Computing kpt #: 298 total cpu time spent up to now is 40.0 secs Computing kpt #: 299 total cpu time spent up to now is 40.1 secs Computing kpt #: 300 total cpu time spent up to now is 40.2 secs Computing kpt #: 301 total cpu time spent up to now is 40.3 secs Computing kpt #: 302 total cpu time spent up to now is 40.5 secs Computing kpt #: 303 total cpu time spent up to now is 40.6 secs Computing kpt #: 304 total cpu time spent up to now is 40.7 secs Computing kpt #: 305 total cpu time spent up to now is 40.9 secs Computing kpt #: 306 total cpu time spent up to now is 41.0 secs Computing kpt #: 307 total cpu time spent up to now is 41.1 secs Computing kpt #: 308 total cpu time spent up to now is 41.2 secs Computing kpt #: 309 total cpu time spent up to now is 41.4 secs Computing kpt #: 310 total cpu time spent up to now is 41.5 secs Computing kpt #: 311 total cpu time spent up to now is 41.6 secs Computing kpt #: 312 total cpu time spent up to now is 41.7 secs Computing kpt #: 313 total cpu time spent up to now is 41.9 secs Computing kpt #: 314 total cpu time spent up to now is 42.0 secs Computing kpt #: 315 total cpu time spent up to now is 42.1 secs Computing kpt #: 316 total cpu time spent up to now is 42.3 secs Computing kpt #: 317 total cpu time spent up to now is 42.4 secs Computing kpt #: 318 total cpu time spent up to now is 42.6 secs Computing kpt #: 319 total cpu time spent up to now is 42.7 secs Computing kpt #: 320 total cpu time spent up to now is 42.8 secs Computing kpt #: 321 total cpu time spent up to now is 43.0 secs Computing kpt #: 322 total cpu time spent up to now is 43.2 secs Computing kpt #: 323 total cpu time spent up to now is 43.3 secs Computing kpt #: 324 total cpu time spent up to now is 43.5 secs Computing kpt #: 325 total cpu time spent up to now is 43.6 secs Computing kpt #: 326 total cpu time spent up to now is 43.8 secs Computing kpt #: 327 total cpu time spent up to now is 43.9 secs Computing kpt #: 328 total cpu time spent up to now is 44.0 secs Computing kpt #: 329 total cpu time spent up to now is 44.2 secs Computing kpt #: 330 total cpu time spent up to now is 44.3 secs Computing kpt #: 331 total cpu time spent up to now is 44.4 secs Computing kpt #: 332 total cpu time spent up to now is 44.7 secs Computing kpt #: 333 total cpu time spent up to now is 44.8 secs Computing kpt #: 334 total cpu time spent up to now is 44.9 secs Computing kpt #: 335 total cpu time spent up to now is 45.1 secs Computing kpt #: 336 total cpu time spent up to now is 45.2 secs Computing kpt #: 337 total cpu time spent up to now is 45.3 secs Computing kpt #: 338 total cpu time spent up to now is 45.4 secs Computing kpt #: 339 total cpu time spent up to now is 45.5 secs Computing kpt #: 340 total cpu time spent up to now is 45.6 secs Computing kpt #: 341 total cpu time spent up to now is 45.7 secs Computing kpt #: 342 total cpu time spent up to now is 45.8 secs Computing kpt #: 343 total cpu time spent up to now is 45.9 secs Computing kpt #: 344 total cpu time spent up to now is 46.0 secs Computing kpt #: 345 total cpu time spent up to now is 46.1 secs Computing kpt #: 346 total cpu time spent up to now is 46.2 secs Computing kpt #: 347 total cpu time spent up to now is 46.3 secs Computing kpt #: 348 total cpu time spent up to now is 46.5 secs Computing kpt #: 349 total cpu time spent up to now is 46.6 secs Computing kpt #: 350 total cpu time spent up to now is 46.7 secs Computing kpt #: 351 total cpu time spent up to now is 46.9 secs Computing kpt #: 352 total cpu time spent up to now is 47.1 secs Computing kpt #: 353 total cpu time spent up to now is 47.2 secs Computing kpt #: 354 total cpu time spent up to now is 47.4 secs Computing kpt #: 355 total cpu time spent up to now is 47.5 secs Computing kpt #: 356 total cpu time spent up to now is 47.7 secs Computing kpt #: 357 total cpu time spent up to now is 47.8 secs Computing kpt #: 358 total cpu time spent up to now is 48.0 secs Computing kpt #: 359 total cpu time spent up to now is 48.1 secs Computing kpt #: 360 total cpu time spent up to now is 48.3 secs Computing kpt #: 361 total cpu time spent up to now is 48.4 secs Computing kpt #: 362 total cpu time spent up to now is 48.6 secs Computing kpt #: 363 total cpu time spent up to now is 48.7 secs Computing kpt #: 364 total cpu time spent up to now is 48.9 secs Computing kpt #: 365 total cpu time spent up to now is 49.0 secs Computing kpt #: 366 total cpu time spent up to now is 49.1 secs Computing kpt #: 367 total cpu time spent up to now is 49.3 secs Computing kpt #: 368 total cpu time spent up to now is 49.4 secs Computing kpt #: 369 total cpu time spent up to now is 49.6 secs Computing kpt #: 370 total cpu time spent up to now is 49.7 secs Computing kpt #: 371 total cpu time spent up to now is 49.9 secs Computing kpt #: 372 total cpu time spent up to now is 50.1 secs Computing kpt #: 373 total cpu time spent up to now is 50.2 secs Computing kpt #: 374 total cpu time spent up to now is 50.4 secs Computing kpt #: 375 total cpu time spent up to now is 50.5 secs Computing kpt #: 376 total cpu time spent up to now is 50.7 secs Computing kpt #: 377 total cpu time spent up to now is 50.8 secs Computing kpt #: 378 total cpu time spent up to now is 51.0 secs Computing kpt #: 379 total cpu time spent up to now is 51.1 secs Computing kpt #: 380 total cpu time spent up to now is 51.2 secs Computing kpt #: 381 total cpu time spent up to now is 51.4 secs Computing kpt #: 382 total cpu time spent up to now is 51.5 secs Computing kpt #: 383 total cpu time spent up to now is 51.6 secs Computing kpt #: 384 total cpu time spent up to now is 51.8 secs ethr = 7.14E-08, avg # of iterations = 16.8 total cpu time spent up to now is 51.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6680 1.6680 2.4072 2.4072 2.4072 2.4072 3.7835 3.7835 3.7835 3.7835 4.0919 4.0919 14.4493 14.4493 14.7385 14.7385 14.7385 14.7385 19.3176 19.3176 k = 0.0000 0.0100-0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6694 1.6694 2.4073 2.4073 2.4078 2.4078 3.7830 3.7830 3.7834 3.7834 4.0916 4.0916 14.4467 14.4467 14.7309 14.7309 14.7408 14.7408 19.3177 19.3177 k = 0.0000 0.0200-0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6736 1.6736 2.4078 2.4078 2.4097 2.4097 3.7815 3.7815 3.7830 3.7830 4.0904 4.0904 14.4369 14.4369 14.7104 14.7104 14.7475 14.7475 19.3179 19.3179 k = 0.0000 0.0300-0.0000 ( 3799 PWs) bands (ev): -38.0387 -38.0387 1.6805 1.6805 2.4086 2.4086 2.4129 2.4129 3.7789 3.7789 3.7822 3.7822 4.0886 4.0886 14.4137 14.4137 14.6845 14.6845 14.7588 14.7588 19.3183 19.3183 k = 0.0000 0.0400-0.0000 ( 3799 PWs) bands (ev): -38.0386 -38.0386 1.6901 1.6901 2.4096 2.4096 2.4174 2.4174 3.7753 3.7753 3.7812 3.7812 4.0860 4.0860 14.3677 14.3677 14.6642 14.6642 14.7746 14.7746 19.3189 19.3189 k = 0.0000 0.0500-0.0000 ( 3807 PWs) bands (ev): -38.0386 -38.0386 1.7023 1.7023 2.4110 2.4110 2.4233 2.4233 3.7708 3.7708 3.7799 3.7799 4.0828 4.0828 14.2933 14.2933 14.6577 14.6577 14.7949 14.7949 19.3196 19.3196 k = 0.0000 0.0600-0.0000 ( 3799 PWs) bands (ev): -38.0385 -38.0385 1.7170 1.7170 2.4127 2.4127 2.4307 2.4307 3.7653 3.7653 3.7782 3.7782 4.0789 4.0789 14.1925 14.1925 14.6650 14.6650 14.8196 14.8196 19.3206 19.3206 k = 0.0000 0.0700-0.0000 ( 3799 PWs) bands (ev): -38.0385 -38.0385 1.7341 1.7341 2.4146 2.4146 2.4397 2.4397 3.7589 3.7589 3.7761 3.7761 4.0745 4.0745 14.0707 14.0707 14.6832 14.6832 14.8488 14.8488 19.3216 19.3216 k = 0.0000 0.0800-0.0000 ( 3799 PWs) bands (ev): -38.0384 -38.0384 1.7535 1.7535 2.4169 2.4169 2.4504 2.4504 3.7516 3.7516 3.7737 3.7737 4.0695 4.0695 13.9326 13.9326 14.7096 14.7096 14.8823 14.8823 19.3229 19.3229 k = 0.0000 0.0900-0.0000 ( 3815 PWs) bands (ev): -38.0384 -38.0384 1.7749 1.7749 2.4194 2.4194 2.4629 2.4629 3.7436 3.7436 3.7708 3.7708 4.0642 4.0642 13.7819 13.7819 14.7426 14.7426 14.9202 14.9202 19.3243 19.3243 k = 0.0000 0.1000-0.0000 ( 3815 PWs) bands (ev): -38.0383 -38.0383 1.7981 1.7981 2.4222 2.4222 2.4775 2.4775 3.7347 3.7347 3.7674 3.7674 4.0584 4.0584 13.6210 13.6210 14.7814 14.7814 14.9624 14.9624 19.3258 19.3258 k = 0.0000 0.1100-0.0000 ( 3815 PWs) bands (ev): -38.0382 -38.0382 1.8228 1.8228 2.4252 2.4252 2.4944 2.4944 3.7251 3.7251 3.7636 3.7636 4.0524 4.0524 13.4521 13.4521 14.8253 14.8253 15.0088 15.0088 19.3275 19.3275 k = 0.0000 0.1200-0.0000 ( 3815 PWs) bands (ev): -38.0381 -38.0381 1.8489 1.8489 2.4284 2.4284 2.5139 2.5139 3.7150 3.7150 3.7592 3.7592 4.0463 4.0463 13.2767 13.2767 14.8741 14.8741 15.0595 15.0595 19.3294 19.3294 k = 0.0000 0.1300-0.0000 ( 3815 PWs) bands (ev): -38.0380 -38.0380 1.8758 1.8758 2.4319 2.4319 2.5361 2.5361 3.7042 3.7042 3.7542 3.7542 4.0400 4.0400 13.0961 13.0961 14.9274 14.9274 15.1143 15.1143 19.3314 19.3314 k = 0.0000 0.1400-0.0000 ( 3807 PWs) bands (ev): -38.0378 -38.0378 1.9033 1.9033 2.4356 2.4356 2.5614 2.5614 3.6930 3.6930 3.7485 3.7485 4.0338 4.0338 12.9113 12.9113 14.9850 14.9850 15.1731 15.1731 19.3335 19.3335 k = 0.0000 0.1500-0.0000 ( 3807 PWs) bands (ev): -38.0377 -38.0377 1.9310 1.9310 2.4395 2.4395 2.5901 2.5901 3.6814 3.6814 3.7422 3.7422 4.0276 4.0276 12.7232 12.7232 15.0470 15.0470 15.2360 15.2360 19.3358 19.3358 k = 0.0000 0.1600-0.0000 ( 3811 PWs) bands (ev): -38.0376 -38.0376 1.9586 1.9586 2.4436 2.4436 2.6224 2.6224 3.6696 3.6696 3.7353 3.7353 4.0216 4.0216 12.5324 12.5324 15.1131 15.1131 15.3029 15.3029 19.3382 19.3382 k = 0.0000 0.1700-0.0000 ( 3811 PWs) bands (ev): -38.0374 -38.0374 1.9856 1.9856 2.4478 2.4478 2.6587 2.6587 3.6576 3.6576 3.7276 3.7276 4.0159 4.0159 12.3396 12.3396 15.1832 15.1832 15.3737 15.3737 19.3408 19.3408 k = 0.0000 0.1800-0.0000 ( 3811 PWs) bands (ev): -38.0373 -38.0373 2.0118 2.0118 2.4522 2.4522 2.6991 2.6991 3.6457 3.6457 3.7193 3.7193 4.0105 4.0105 12.1453 12.1453 15.2573 15.2573 15.4482 15.4482 19.3435 19.3435 k = 0.0000 0.1900-0.0000 ( 3811 PWs) bands (ev): -38.0372 -38.0372 2.0369 2.0369 2.4567 2.4567 2.7436 2.7436 3.6340 3.6340 3.7103 3.7103 4.0054 4.0054 11.9498 11.9498 15.3352 15.3352 15.5266 15.5266 19.3463 19.3463 k = 0.0000 0.2000-0.0000 ( 3811 PWs) bands (ev): -38.0370 -38.0370 2.0607 2.0607 2.4613 2.4613 2.7923 2.7923 3.6227 3.6227 3.7007 3.7007 4.0007 4.0007 11.7536 11.7536 15.4169 15.4169 15.6087 15.6087 19.3492 19.3492 k = 0.0000 0.2100-0.0000 ( 3811 PWs) bands (ev): -38.0369 -38.0369 2.0831 2.0831 2.4660 2.4660 2.8450 2.8450 3.6122 3.6122 3.6904 3.6904 3.9965 3.9965 11.5569 11.5569 15.5023 15.5023 15.6944 15.6944 19.3522 19.3522 k = 0.0000 0.2200-0.0000 ( 3803 PWs) bands (ev): -38.0367 -38.0367 2.1041 2.1041 2.4708 2.4708 2.9013 2.9013 3.6028 3.6028 3.6796 3.6796 3.9926 3.9926 11.3600 11.3600 15.5914 15.5914 15.7836 15.7836 19.3553 19.3553 k = 0.0000 0.2300-0.0000 ( 3803 PWs) bands (ev): -38.0365 -38.0365 2.1236 2.1236 2.4756 2.4756 2.9605 2.9605 3.5953 3.5953 3.6684 3.6684 3.9892 3.9892 11.1632 11.1632 15.6840 15.6840 15.8763 15.8763 19.3586 19.3586 k = 0.0000 0.2400-0.0000 ( 3803 PWs) bands (ev): -38.0364 -38.0364 2.1418 2.1418 2.4805 2.4805 3.0218 3.0218 3.5904 3.5904 3.6567 3.6567 3.9861 3.9861 10.9665 10.9665 15.7801 15.7801 15.9725 15.9725 19.3618 19.3618 k = 0.0000 0.2500-0.0000 ( 3791 PWs) bands (ev): -38.0362 -38.0362 2.1586 2.1586 2.4854 2.4854 3.0837 3.0837 3.5897 3.5897 3.6447 3.6447 3.9835 3.9835 10.7703 10.7703 15.8796 15.8796 16.0720 16.0720 19.3652 19.3652 k = 0.0000 0.2600-0.0000 ( 3799 PWs) bands (ev): -38.0361 -38.0361 2.1742 2.1742 2.4902 2.4902 3.1438 3.1438 3.5953 3.5953 3.6324 3.6324 3.9812 3.9812 10.5746 10.5746 15.9824 15.9824 16.1748 16.1748 19.3686 19.3686 k = 0.0000 0.2700-0.0000 ( 3799 PWs) bands (ev): -38.0359 -38.0359 2.1887 2.1887 2.4951 2.4951 3.1990 3.1990 3.6103 3.6103 3.6199 3.6199 3.9793 3.9793 10.3796 10.3796 16.0886 16.0886 16.2808 16.2808 19.3721 19.3721 k = 0.0000 0.2800-0.0000 ( 3787 PWs) bands (ev): -38.0357 -38.0357 2.2021 2.2021 2.4999 2.4999 3.2454 3.2454 3.6074 3.6074 3.6386 3.6386 3.9776 3.9776 10.1854 10.1854 16.1979 16.1979 16.3899 16.3899 19.3756 19.3756 k = 0.0000 0.2900-0.0000 ( 3795 PWs) bands (ev): -38.0356 -38.0356 2.2145 2.2145 2.5046 2.5046 3.2798 3.2798 3.5949 3.5949 3.6831 3.6831 3.9763 3.9763 9.9921 9.9921 16.3104 16.3104 16.5022 16.5022 19.3791 19.3791 k = 0.0000 0.3000-0.0000 ( 3803 PWs) bands (ev): -38.0355 -38.0355 2.2261 2.2261 2.5092 2.5092 3.3019 3.3019 3.5824 3.5824 3.7442 3.7442 3.9752 3.9752 9.7998 9.7998 16.4260 16.4260 16.6174 16.6174 19.3826 19.3826 k = 0.0000 0.3100-0.0000 ( 3803 PWs) bands (ev): -38.0353 -38.0353 2.2368 2.2368 2.5138 2.5138 3.3138 3.3138 3.5701 3.5701 3.8197 3.8197 3.9743 3.9743 9.6087 9.6087 16.5447 16.5447 16.7356 16.7356 19.3862 19.3862 k = 0.0000 0.3200-0.0000 ( 3799 PWs) bands (ev): -38.0352 -38.0352 2.2468 2.2468 2.5182 2.5182 3.3184 3.3184 3.5580 3.5580 3.9064 3.9064 3.9736 3.9736 9.4187 9.4187 16.6663 16.6663 16.8567 16.8567 19.3897 19.3897 k = 0.0000 0.3300-0.0000 ( 3811 PWs) bands (ev): -38.0350 -38.0350 2.2560 2.2560 2.5225 2.5225 3.3184 3.3184 3.5462 3.5462 3.9731 3.9731 4.0018 4.0018 9.2300 9.2300 16.7908 16.7908 16.9805 16.9805 19.3931 19.3931 k = 0.0000 0.3400-0.0000 ( 3796 PWs) bands (ev): -38.0349 -38.0349 2.2646 2.2646 2.5266 2.5266 3.3155 3.3155 3.5347 3.5347 3.9727 3.9727 4.1041 4.1041 9.0426 9.0426 16.9182 16.9182 17.1071 17.1071 19.3965 19.3965 k = 0.0000 0.3500-0.0000 ( 3796 PWs) bands (ev): -38.0348 -38.0348 2.2726 2.2726 2.5306 2.5306 3.3107 3.3107 3.5237 3.5237 3.9724 3.9724 4.2120 4.2120 8.8567 8.8567 17.0483 17.0483 17.2363 17.2363 19.3998 19.3998 k = 0.0000 0.3600-0.0000 ( 3796 PWs) bands (ev): -38.0346 -38.0346 2.2799 2.2799 2.5343 2.5343 3.3049 3.3049 3.5131 3.5131 3.9723 3.9723 4.3248 4.3248 8.6722 8.6722 17.1812 17.1812 17.3681 17.3681 19.4030 19.4030 k = 0.0000 0.3700-0.0000 ( 3792 PWs) bands (ev): -38.0345 -38.0345 2.2867 2.2867 2.5379 2.5379 3.2986 3.2986 3.5031 3.5031 3.9722 3.9722 4.4419 4.4419 8.4893 8.4893 17.3168 17.3168 17.5024 17.5024 19.4061 19.4061 k = 0.0000 0.3800-0.0000 ( 3792 PWs) bands (ev): -38.0344 -38.0344 2.2929 2.2929 2.5412 2.5412 3.2920 3.2920 3.4936 3.4936 3.9722 3.9722 4.5629 4.5629 8.3081 8.3081 17.4550 17.4550 17.6390 17.6390 19.4091 19.4091 k = 0.0000 0.3900-0.0000 ( 3796 PWs) bands (ev): -38.0343 -38.0343 2.2986 2.2986 2.5443 2.5443 3.2855 3.2855 3.4848 3.4848 3.9723 3.9723 4.6875 4.6875 8.1285 8.1285 17.5958 17.5958 17.7778 17.7778 19.4119 19.4119 k = 0.0000 0.4000-0.0000 ( 3788 PWs) bands (ev): -38.0342 -38.0342 2.3037 2.3037 2.5472 2.5472 3.2792 3.2792 3.4765 3.4765 3.9724 3.9724 4.8154 4.8154 7.9507 7.9507 17.7390 17.7390 17.9187 17.9187 19.4145 19.4145 k = 0.0000 0.4100-0.0000 ( 3792 PWs) bands (ev): -38.0341 -38.0341 2.3083 2.3083 2.5499 2.5499 3.2732 3.2732 3.4690 3.4690 3.9725 3.9725 4.9464 4.9464 7.7748 7.7748 17.8845 17.8845 18.0614 18.0614 19.4170 19.4170 k = 0.0000 0.4200-0.0000 ( 3788 PWs) bands (ev): -38.0340 -38.0340 2.3124 2.3124 2.5523 2.5523 3.2677 3.2677 3.4622 3.4622 3.9726 3.9726 5.0804 5.0804 7.6008 7.6008 18.0323 18.0323 18.2056 18.2056 19.4192 19.4192 k = 0.0000 0.4300-0.0000 ( 3796 PWs) bands (ev): -38.0340 -38.0340 2.3161 2.3161 2.5544 2.5544 3.2627 3.2627 3.4561 3.4561 3.9728 3.9728 5.2171 5.2171 7.4290 7.4290 18.1822 18.1822 18.3509 18.3509 19.4213 19.4213 k = 0.0000 0.4400-0.0000 ( 3796 PWs) bands (ev): -38.0339 -38.0339 2.3192 2.3192 2.5562 2.5562 3.2582 3.2582 3.4508 3.4508 3.9729 3.9729 5.3563 5.3563 7.2594 7.2594 18.3339 18.3339 18.4966 18.4966 19.4231 19.4231 k = 0.0000 0.4500-0.0000 ( 3788 PWs) bands (ev): -38.0338 -38.0338 2.3218 2.3218 2.5578 2.5578 3.2544 3.2544 3.4463 3.4463 3.9730 3.9730 5.4977 5.4977 7.0924 7.0924 18.4869 18.4869 18.6415 18.6415 19.4246 19.4246 k = 0.0000 0.4600-0.0000 ( 3788 PWs) bands (ev): -38.0338 -38.0338 2.3240 2.3240 2.5591 2.5591 3.2513 3.2513 3.4425 3.4425 3.9732 3.9732 5.6408 5.6408 6.9283 6.9283 18.6405 18.6405 18.7838 18.7838 19.4259 19.4259 k = 0.0000 0.4700-0.0000 ( 3788 PWs) bands (ev): -38.0338 -38.0338 2.3256 2.3256 2.5601 2.5601 3.2488 3.2488 3.4396 3.4396 3.9732 3.9732 5.7845 5.7845 6.7683 6.7683 18.7931 18.7931 18.9195 18.9195 19.4269 19.4269 k = 0.0000 0.4800-0.0000 ( 3796 PWs) bands (ev): -38.0338 -38.0338 2.3268 2.3268 2.5608 2.5608 3.2470 3.2470 3.4375 3.4375 3.9733 3.9733 5.9263 5.9263 6.6149 6.6149 18.9402 18.9402 19.0411 19.0411 19.4276 19.4276 k = 0.0000 0.4900-0.0000 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3275 2.3275 2.5613 2.5613 3.2459 3.2459 3.4363 3.4363 3.9734 3.9734 6.0564 6.0564 6.4779 6.4779 19.0679 19.0679 19.1327 19.1327 19.4280 19.4280 k = 0.0000 0.5000-0.0000 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3278 2.3278 2.5614 2.5614 3.2455 3.2455 3.4359 3.4359 3.9734 3.9734 6.1257 6.1257 6.4063 6.4063 19.1285 19.1285 19.1686 19.1686 19.4281 19.4281 k = 0.0000 0.5000-0.0000 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3278 2.3278 2.5614 2.5614 3.2455 3.2455 3.4359 3.4359 3.9734 3.9734 6.1257 6.1257 6.4063 6.4063 19.1285 19.1285 19.1686 19.1686 19.4281 19.4281 k = 0.0100 0.5000-0.0000 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3289 2.3289 2.5619 2.5619 3.2451 3.2451 3.4354 3.4354 3.9729 3.9729 6.1261 6.1261 6.4081 6.4081 19.0615 19.0615 19.1525 19.1525 19.5125 19.5125 k = 0.0200 0.5000-0.0000 ( 3798 PWs) bands (ev): -38.0337 -38.0337 2.3324 2.3324 2.5635 2.5635 3.2438 3.2438 3.4339 3.4339 3.9715 3.9715 6.1274 6.1274 6.4133 6.4133 18.9137 18.9137 19.1508 19.1508 19.4765 19.4765 k = 0.0300 0.5000-0.0000 ( 3794 PWs) bands (ev): -38.0337 -38.0337 2.3381 2.3381 2.5662 2.5662 3.2416 3.2416 3.4315 3.4315 3.9692 3.9692 6.1296 6.1296 6.4219 6.4219 18.7523 18.7523 19.1518 19.1518 19.3877 19.3877 k = 0.0400 0.5000-0.0000 ( 3794 PWs) bands (ev): -38.0337 -38.0337 2.3459 2.3459 2.5699 2.5699 3.2383 3.2383 3.4284 3.4284 3.9659 3.9659 6.1327 6.1327 6.4340 6.4340 18.5884 18.5884 19.1537 19.1537 19.2521 19.2521 k = 0.0500 0.5000-0.0000 ( 3796 PWs) bands (ev): -38.0336 -38.0336 2.3558 2.3558 2.5750 2.5750 3.2341 3.2341 3.4247 3.4247 3.9618 3.9618 6.1367 6.1367 6.4493 6.4493 18.4249 18.4249 19.0788 19.0788 19.1566 19.1566 k = 0.0600 0.5000-0.0000 ( 3800 PWs) bands (ev): -38.0336 -38.0336 2.3674 2.3674 2.5813 2.5813 3.2286 3.2286 3.4206 3.4206 3.9568 3.9568 6.1417 6.1417 6.4677 6.4677 18.2628 18.2628 18.8802 18.8802 19.1597 19.1597 k = 0.0700 0.5000-0.0000 ( 3800 PWs) bands (ev): -38.0335 -38.0335 2.3805 2.3805 2.5891 2.5891 3.2220 3.2220 3.4165 3.4165 3.9511 3.9511 6.1475 6.1475 6.4892 6.4892 18.1027 18.1027 18.6643 18.6643 19.1635 19.1635 k = 0.0800 0.5000-0.0000 ( 3800 PWs) bands (ev): -38.0335 -38.0335 2.3949 2.3949 2.5986 2.5986 3.2142 3.2142 3.4124 3.4124 3.9445 3.9445 6.1544 6.1544 6.5135 6.5135 17.9448 17.9448 18.4368 18.4368 19.1680 19.1680 k = 0.0900 0.5000-0.0000 ( 3796 PWs) bands (ev): -38.0334 -38.0334 2.4101 2.4101 2.6099 2.6099 3.2052 3.2052 3.4087 3.4087 3.9372 3.9372 6.1623 6.1623 6.5405 6.5405 17.7893 17.7893 18.2014 18.2014 19.1730 19.1730 k = 0.1000 0.5000-0.0000 ( 3800 PWs) bands (ev): -38.0333 -38.0333 2.4258 2.4258 2.6231 2.6231 3.1951 3.1951 3.4054 3.4054 3.9292 3.9292 6.1712 6.1712 6.5701 6.5701 17.6363 17.6363 17.9606 17.9606 19.1786 19.1786 k = 0.1100 0.5000-0.0000 ( 3802 PWs) bands (ev): -38.0332 -38.0332 2.4414 2.4414 2.6384 2.6384 3.1843 3.1843 3.4028 3.4028 3.9206 3.9206 6.1812 6.1812 6.6019 6.6019 17.4858 17.4858 17.7165 17.7165 19.1847 19.1847 k = 0.1200 0.5000-0.0000 ( 3802 PWs) bands (ev): -38.0332 -38.0332 2.4568 2.4568 2.6557 2.6557 3.1732 3.1732 3.4008 3.4008 3.9114 3.9114 6.1924 6.1924 6.6360 6.6360 17.3370 17.3370 17.4711 17.4711 19.1913 19.1913 k = 0.1300 0.5000-0.0000 ( 3798 PWs) bands (ev): -38.0331 -38.0331 2.4715 2.4715 2.6748 2.6748 3.1622 3.1622 3.3994 3.3994 3.9017 3.9017 6.2047 6.2047 6.6720 6.6720 17.1821 17.1821 17.2334 17.2334 19.1985 19.1985 k = 0.1400 0.5000-0.0000 ( 3794 PWs) bands (ev): -38.0330 -38.0330 2.4854 2.4854 2.6949 2.6949 3.1523 3.1523 3.3987 3.3987 3.8916 3.8916 6.2182 6.2182 6.7097 6.7097 16.9629 16.9629 17.0622 17.0622 19.2062 19.2062 k = 0.1500 0.5000-0.0000 ( 3794 PWs) bands (ev): -38.0328 -38.0328 2.4985 2.4985 2.7153 2.7153 3.1445 3.1445 3.3986 3.3986 3.8811 3.8811 6.2331 6.2331 6.7491 6.7491 16.7165 16.7165 16.9213 16.9213 19.2144 19.2144 k = 0.1600 0.5000-0.0000 ( 3784 PWs) bands (ev): -38.0327 -38.0327 2.5108 2.5108 2.7345 2.7345 3.1399 3.1399 3.3990 3.3990 3.8703 3.8703 6.2493 6.2493 6.7898 6.7898 16.4683 16.4683 16.7857 16.7857 19.2230 19.2230 k = 0.1700 0.5000-0.0000 ( 3784 PWs) bands (ev): -38.0326 -38.0326 2.5223 2.5223 2.7511 2.7511 3.1402 3.1402 3.3999 3.3999 3.8592 3.8592 6.2669 6.2669 6.8317 6.8317 16.2202 16.2202 16.6539 16.6539 19.2321 19.2321 k = 0.1800 0.5000-0.0000 ( 3784 PWs) bands (ev): -38.0325 -38.0325 2.5332 2.5332 2.7635 2.7635 3.1467 3.1467 3.4013 3.4013 3.8481 3.8481 6.2860 6.2860 6.8747 6.8747 15.9730 15.9730 16.5255 16.5255 19.2416 19.2416 k = 0.1900 0.5000-0.0000 ( 3776 PWs) bands (ev): -38.0324 -38.0324 2.5436 2.5436 2.7704 2.7704 3.1606 3.1606 3.4030 3.4030 3.8370 3.8370 6.3068 6.3068 6.9185 6.9185 15.7269 15.7269 16.4006 16.4006 19.2515 19.2515 k = 0.2000 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0322 -38.0322 2.5535 2.5535 2.7714 2.7714 3.1821 3.1821 3.4050 3.4050 3.8259 3.8259 6.3292 6.3292 6.9630 6.9630 15.4822 15.4822 16.2792 16.2792 19.2617 19.2617 k = 0.2100 0.5000-0.0000 ( 3774 PWs) bands (ev): -38.0321 -38.0321 2.5631 2.5631 2.7667 2.7667 3.2107 3.2107 3.4073 3.4073 3.8151 3.8151 6.3535 6.3535 7.0080 7.0080 15.2392 15.2392 16.1612 16.1612 19.2723 19.2723 k = 0.2200 0.5000-0.0000 ( 3782 PWs) bands (ev): -38.0320 -38.0320 2.5723 2.5723 2.7573 2.7573 3.2454 3.2454 3.4097 3.4097 3.8048 3.8048 6.3797 6.3797 7.0533 7.0533 14.9981 14.9981 16.0467 16.0467 19.2832 19.2832 k = 0.2300 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0318 -38.0318 2.5813 2.5813 2.7442 2.7442 3.2846 3.2846 3.4124 3.4124 3.7952 3.7952 6.4079 6.4079 7.0987 7.0987 14.7589 14.7589 15.9357 15.9357 19.2944 19.2944 k = 0.2400 0.5000-0.0000 ( 3782 PWs) bands (ev): -38.0317 -38.0317 2.5899 2.5899 2.7284 2.7284 3.3270 3.3270 3.4152 3.4152 3.7866 3.7866 6.4383 6.4383 7.1442 7.1442 14.5220 14.5220 15.8283 15.8283 19.3058 19.3058 k = 0.2500 0.5000-0.0000 ( 3782 PWs) bands (ev): -38.0316 -38.0316 2.5983 2.5983 2.7107 2.7107 3.3712 3.3712 3.4180 3.4180 3.7795 3.7795 6.4710 6.4710 7.1895 7.1895 14.2874 14.2874 15.7244 15.7244 19.3175 19.3175 k = 0.2600 0.5000-0.0000 ( 3782 PWs) bands (ev): -38.0315 -38.0315 2.6062 2.6062 2.6919 2.6919 3.4151 3.4151 3.4216 3.4216 3.7746 3.7746 6.5062 6.5062 7.2346 7.2346 14.0554 14.0554 15.6243 15.6243 19.3292 19.3292 k = 0.2700 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0313 -38.0313 2.6136 2.6136 2.6727 2.6727 3.4236 3.4236 3.4592 3.4592 3.7730 3.7730 6.5440 6.5440 7.2792 7.2792 13.8259 13.8259 15.5277 15.5277 19.3411 19.3411 k = 0.2800 0.5000-0.0000 ( 3782 PWs) bands (ev): -38.0312 -38.0312 2.6195 2.6195 2.6542 2.6542 3.4265 3.4265 3.4989 3.4989 3.7762 3.7762 6.5845 6.5845 7.3232 7.3232 13.5993 13.5993 15.4349 15.4349 19.3531 19.3531 k = 0.2900 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0310 -38.0310 2.6190 2.6190 2.6418 2.6418 3.4293 3.4293 3.5327 3.5327 3.7863 3.7863 6.6279 6.6279 7.3665 7.3665 13.3757 13.3757 15.3459 15.3459 19.3651 19.3651 k = 0.3000 0.5000-0.0000 ( 3774 PWs) bands (ev): -38.0309 -38.0309 2.6050 2.6050 2.6427 2.6427 3.4320 3.4320 3.5585 3.5585 3.8049 3.8049 6.6743 6.6743 7.4089 7.4089 13.1552 13.1552 15.2606 15.2606 19.3770 19.3770 k = 0.3100 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0308 -38.0308 2.5865 2.5865 2.6482 2.6482 3.4346 3.4346 3.5755 3.5755 3.8324 3.8324 6.7238 6.7238 7.4503 7.4503 12.9380 12.9380 15.1792 15.1792 19.3889 19.3889 k = 0.3200 0.5000-0.0000 ( 3774 PWs) bands (ev): -38.0307 -38.0307 2.5673 2.5673 2.6545 2.6545 3.4369 3.4369 3.5850 3.5850 3.8673 3.8673 6.7765 6.7765 7.4907 7.4907 12.7244 12.7244 15.1016 15.1016 19.4007 19.4007 k = 0.3300 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0306 -38.0306 2.5485 2.5485 2.6608 2.6608 3.4391 3.4391 3.5890 3.5890 3.9071 3.9071 6.8325 6.8325 7.5298 7.5298 12.5146 12.5146 15.0279 15.0279 19.4122 19.4122 k = 0.3400 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0304 -38.0304 2.5302 2.5302 2.6669 2.6669 3.4410 3.4410 3.5895 3.5895 3.9495 3.9495 6.8918 6.8918 7.5676 7.5676 12.3088 12.3088 14.9581 14.9581 19.4235 19.4235 k = 0.3500 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0303 -38.0303 2.5125 2.5125 2.6728 2.6728 3.4427 3.4427 3.5879 3.5879 3.9929 3.9929 6.9542 6.9542 7.6039 7.6039 12.1073 12.1073 14.8923 14.8923 19.4346 19.4346 k = 0.3600 0.5000-0.0000 ( 3778 PWs) bands (ev): -38.0302 -38.0302 2.4957 2.4957 2.6784 2.6784 3.4441 3.4441 3.5852 3.5852 4.0359 4.0359 7.0198 7.0198 7.6387 7.6387 11.9106 11.9106 14.8305 14.8305 19.4452 19.4452 k = 0.3700 0.5000-0.0000 ( 3774 PWs) bands (ev): -38.0301 -38.0301 2.4798 2.4798 2.6837 2.6837 3.4452 3.4452 3.5820 3.5820 4.0779 4.0779 7.0882 7.0882 7.6720 7.6720 11.7189 11.7189 14.7728 14.7728 19.4555 19.4555 k = 0.3800 0.5000-0.0000 ( 3774 PWs) bands (ev): -38.0300 -38.0300 2.4648 2.4648 2.6886 2.6886 3.4460 3.4460 3.5785 3.5785 4.1181 4.1181 7.1592 7.1592 7.7036 7.7036 11.5328 11.5328 14.7192 14.7192 19.4652 19.4652 k = 0.3900 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0299 -38.0299 2.4509 2.4509 2.6932 2.6932 3.4465 3.4465 3.5752 3.5752 4.1561 4.1561 7.2322 7.2322 7.7336 7.7336 11.3529 11.3529 14.6697 14.6697 19.4745 19.4745 k = 0.4000 0.5000-0.0000 ( 3784 PWs) bands (ev): -38.0299 -38.0299 2.4380 2.4380 2.6974 2.6974 3.4468 3.4468 3.5720 3.5720 4.1916 4.1916 7.3066 7.3066 7.7619 7.7619 11.1799 11.1799 14.6243 14.6243 19.4831 19.4831 k = 0.4100 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0298 -38.0298 2.4262 2.4262 2.7013 2.7013 3.4469 3.4469 3.5692 3.5692 4.2242 4.2242 7.3814 7.3814 7.7888 7.7888 11.0147 11.0147 14.5832 14.5832 19.4912 19.4912 k = 0.4200 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0297 -38.0297 2.4156 2.4156 2.7047 2.7047 3.4467 3.4467 3.5667 3.5667 4.2538 4.2538 7.4553 7.4553 7.8144 7.8144 10.8583 10.8583 14.5463 14.5463 19.4985 19.4985 k = 0.4300 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0296 -38.0296 2.4062 2.4062 2.7078 2.7078 3.4464 3.4464 3.5646 3.5646 4.2802 4.2802 7.5267 7.5267 7.8391 7.8391 10.7122 10.7122 14.5136 14.5136 19.5051 19.5051 k = 0.4400 0.5000-0.0000 ( 3784 PWs) bands (ev): -38.0296 -38.0296 2.3979 2.3979 2.7105 2.7105 3.4460 3.4460 3.5628 3.5628 4.3033 4.3033 7.5933 7.5933 7.8634 7.8634 10.5779 10.5779 14.4852 14.4852 19.5109 19.5109 k = 0.4500 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0295 -38.0295 2.3909 2.3909 2.7128 2.7128 3.4456 3.4456 3.5614 3.5614 4.3230 4.3230 7.6526 7.6526 7.8879 7.8879 10.4574 10.4574 14.4612 14.4612 19.5158 19.5158 k = 0.4600 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0295 -38.0295 2.3852 2.3852 2.7146 2.7146 3.4451 3.4451 3.5603 3.5603 4.3391 4.3391 7.7017 7.7017 7.9130 7.9130 10.3533 10.3533 14.4415 14.4415 19.5200 19.5200 k = 0.4700 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0295 -38.0295 2.3807 2.3807 2.7161 2.7161 3.4447 3.4447 3.5595 3.5595 4.3518 4.3518 7.7390 7.7390 7.9377 7.9377 10.2680 10.2680 14.4262 14.4262 19.5232 19.5232 k = 0.4800 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0295 -38.0295 2.3775 2.3775 2.7171 2.7171 3.4444 3.4444 3.5589 3.5589 4.3608 4.3608 7.7642 7.7642 7.9594 7.9594 10.2045 10.2045 14.4152 14.4152 19.5255 19.5255 k = 0.4900 0.5000-0.0000 ( 3780 PWs) bands (ev): -38.0294 -38.0294 2.3755 2.3755 2.7177 2.7177 3.4442 3.4442 3.5586 3.5586 4.3662 4.3662 7.7785 7.7785 7.9745 7.9745 10.1651 10.1651 14.4086 14.4086 19.5269 19.5269 k = 0.5000 0.5000-0.0000 ( 3836 PWs) bands (ev): -38.0295 -38.0295 2.3749 2.3749 2.7179 2.7179 3.4442 3.4442 3.5585 3.5585 4.3680 4.3680 7.7831 7.7831 7.9799 7.9799 10.1518 10.1518 14.4064 14.4064 19.5274 19.5274 k = 0.5000 0.5000-0.0000 ( 3836 PWs) bands (ev): -38.0295 -38.0295 2.3749 2.3749 2.7179 2.7179 3.4442 3.4442 3.5585 3.5585 4.3680 4.3680 7.7831 7.7831 7.9799 7.9799 10.1518 10.1518 14.4064 14.4064 19.5274 19.5274 k = 0.4930 0.4930-0.0000 ( 3784 PWs) bands (ev): -38.0295 -38.0295 2.3755 2.3755 2.7177 2.7177 3.4442 3.4442 3.5586 3.5586 4.3662 4.3662 7.7783 7.7783 7.9748 7.9748 10.1650 10.1650 14.4086 14.4086 19.5269 19.5269 k = 0.4859 0.4859-0.0000 ( 3784 PWs) bands (ev): -38.0295 -38.0295 2.3775 2.3775 2.7171 2.7171 3.4444 3.4444 3.5589 3.5589 4.3609 4.3609 7.7605 7.7605 7.9638 7.9638 10.2036 10.2036 14.4152 14.4152 19.5255 19.5255 k = 0.4789 0.4789-0.0000 ( 3784 PWs) bands (ev): -38.0295 -38.0295 2.3806 2.3806 2.7161 2.7161 3.4448 3.4448 3.5594 3.5594 4.3520 4.3520 7.7219 7.7219 7.9571 7.9571 10.2651 10.2651 14.4262 14.4262 19.5230 19.5230 k = 0.4718 0.4718-0.0000 ( 3784 PWs) bands (ev): -38.0295 -38.0295 2.3851 2.3851 2.7146 2.7146 3.4452 3.4452 3.5602 3.5602 4.3398 4.3398 7.6585 7.6585 7.9621 7.9621 10.3458 10.3458 14.4419 14.4419 19.5191 19.5191 k = 0.4648 0.4648-0.0000 ( 3784 PWs) bands (ev): -38.0296 -38.0296 2.3908 2.3908 2.7128 2.7128 3.4458 3.4458 3.5612 3.5612 4.3243 4.3243 7.5733 7.5733 7.9793 7.9793 10.4420 10.4420 14.4624 14.4624 19.5138 19.5138 k = 0.4577 0.4577-0.0000 ( 3778 PWs) bands (ev): -38.0296 -38.0296 2.3977 2.3977 2.7105 2.7105 3.4466 3.4466 3.5623 3.5623 4.3057 4.3057 7.4717 7.4717 8.0063 8.0063 10.5501 10.5501 14.4881 14.4881 19.5065 19.5065 k = 0.4507 0.4507-0.0000 ( 3780 PWs) bands (ev): -38.0296 -38.0296 2.4059 2.4059 2.7079 2.7079 3.4475 3.4475 3.5637 3.5637 4.2843 4.2843 7.3583 7.3583 8.0413 8.0413 10.6669 10.6669 14.5192 14.5192 19.4969 19.4969 k = 0.4437 0.4437-0.0000 ( 3792 PWs) bands (ev): -38.0297 -38.0297 2.4152 2.4152 2.7048 2.7048 3.4485 3.4485 3.5652 3.5652 4.2603 4.2603 7.2364 7.2364 8.0831 8.0831 10.7897 10.7897 14.5561 14.5561 19.4844 19.4844 k = 0.4366 0.4366-0.0000 ( 3778 PWs) bands (ev): -38.0298 -38.0298 2.4257 2.4257 2.7013 2.7013 3.4497 3.4497 3.5669 3.5669 4.2339 4.2339 7.1085 7.1085 8.1309 8.1309 10.9164 10.9164 14.5994 14.5994 19.4687 19.4687 k = 0.4296 0.4296-0.0000 ( 3778 PWs) bands (ev): -38.0299 -38.0299 2.4373 2.4373 2.6975 2.6975 3.4510 3.4510 3.5688 3.5688 4.2054 4.2054 6.9761 6.9761 8.1842 8.1842 11.0449 11.0449 14.6493 14.6493 19.4489 19.4489 k = 0.4225 0.4225-0.0000 ( 3778 PWs) bands (ev): -38.0299 -38.0299 2.4500 2.4500 2.6932 2.6932 3.4525 3.4525 3.5707 3.5707 4.1751 4.1751 6.8408 6.8408 8.2426 8.2426 11.1738 11.1738 14.7065 14.7065 19.4246 19.4246 k = 0.4155 0.4155-0.0000 ( 3790 PWs) bands (ev): -38.0300 -38.0300 2.4637 2.4637 2.6886 2.6886 3.4541 3.4541 3.5727 3.5727 4.1432 4.1432 6.7035 6.7035 8.3056 8.3056 11.3016 11.3016 14.7715 14.7715 19.3950 19.3950 k = 0.4085 0.4085-0.0000 ( 3790 PWs) bands (ev): -38.0301 -38.0301 2.4784 2.4784 2.6836 2.6836 3.4559 3.4559 3.5747 3.5747 4.1101 4.1101 6.5651 6.5651 8.3731 8.3731 11.4272 11.4272 14.8448 14.8448 19.3597 19.3597 k = 0.4014 0.4014-0.0000 ( 3790 PWs) bands (ev): -38.0303 -38.0303 2.4941 2.4941 2.6782 2.6782 3.4579 3.4579 3.5767 3.5767 4.0760 4.0760 6.4260 6.4260 8.4447 8.4447 11.5495 11.5495 14.9268 14.9268 19.3179 19.3179 k = 0.3944 0.3944-0.0000 ( 3790 PWs) bands (ev): -38.0304 -38.0304 2.5107 2.5107 2.6725 2.6725 3.4600 3.4600 3.5785 3.5785 4.0413 4.0413 6.2869 6.2869 8.5202 8.5202 11.6677 11.6677 15.0181 15.0181 19.2693 19.2693 k = 0.3873 0.3873-0.0000 ( 3782 PWs) bands (ev): -38.0305 -38.0305 2.5280 2.5280 2.6664 2.6664 3.4623 3.4623 3.5799 3.5799 4.0063 4.0063 6.1482 6.1482 8.5993 8.5993 11.7811 11.7811 15.1189 15.1189 19.2135 19.2135 k = 0.3803 0.3803-0.0000 ( 3782 PWs) bands (ev): -38.0306 -38.0306 2.5462 2.5462 2.6599 2.6599 3.4647 3.4647 3.5809 3.5809 3.9714 3.9714 6.0103 6.0103 8.6820 8.6820 11.8892 11.8892 15.2295 15.2295 19.1504 19.1504 k = 0.3732 0.3732-0.0000 ( 3782 PWs) bands (ev): -38.0308 -38.0308 2.5650 2.5650 2.6532 2.6532 3.4673 3.4673 3.5812 3.5812 3.9371 3.9371 5.8733 5.8733 8.7679 8.7679 11.9917 11.9917 15.3500 15.3500 19.0799 19.0799 k = 0.3662 0.3662-0.0000 ( 3782 PWs) bands (ev): -38.0309 -38.0309 2.5843 2.5843 2.6461 2.6461 3.4700 3.4700 3.5804 3.5804 3.9038 3.9038 5.7376 5.7376 8.8570 8.8570 12.0884 12.0884 15.4804 15.4804 19.0022 19.0022 k = 0.3592 0.3592-0.0000 ( 3784 PWs) bands (ev): -38.0310 -38.0310 2.6042 2.6042 2.6387 2.6387 3.4728 3.4728 3.5780 3.5780 3.8723 3.8723 5.6035 5.6035 8.9490 8.9490 12.1792 12.1792 15.6205 15.6205 18.9176 18.9176 k = 0.3521 0.3521-0.0000 ( 3784 PWs) bands (ev): -38.0312 -38.0312 2.6239 2.6239 2.6314 2.6314 3.4757 3.4757 3.5736 3.5736 3.8433 3.8433 5.4710 5.4710 9.0438 9.0438 12.2643 12.2643 15.7701 15.7701 18.8265 18.8265 k = 0.3451 0.3451-0.0000 ( 3774 PWs) bands (ev): -38.0313 -38.0313 2.6226 2.6226 2.6452 2.6452 3.4786 3.4786 3.5663 3.5663 3.8178 3.8178 5.3405 5.3405 9.1413 9.1413 12.3441 12.3441 15.9288 15.9288 18.7294 18.7294 k = 0.3380 0.3380-0.0000 ( 3770 PWs) bands (ev): -38.0315 -38.0315 2.6144 2.6144 2.6658 2.6658 3.4812 3.4812 3.5559 3.5559 3.7964 3.7964 5.2121 5.2121 9.2413 9.2413 12.4187 12.4187 16.0961 16.0961 18.6270 18.6270 k = 0.3310 0.3310-0.0000 ( 3772 PWs) bands (ev): -38.0317 -38.0317 2.6058 2.6058 2.6864 2.6864 3.4831 3.4831 3.5422 3.5422 3.7798 3.7798 5.0859 5.0859 9.3437 9.3437 12.4887 12.4887 16.2714 16.2714 18.5200 18.5200 k = 0.3239 0.3239-0.0000 ( 3772 PWs) bands (ev): -38.0319 -38.0319 2.5969 2.5969 2.7067 2.7067 3.4829 3.4829 3.5270 3.5270 3.7679 3.7679 4.9622 4.9622 9.4485 9.4485 12.5544 12.5544 16.4541 16.4541 18.4088 18.4088 k = 0.3169 0.3169-0.0000 ( 3774 PWs) bands (ev): -38.0320 -38.0320 2.5878 2.5878 2.7267 2.7267 3.4762 3.4762 3.5148 3.5148 3.7605 3.7605 4.8412 4.8412 9.5555 9.5555 12.6164 12.6164 16.6436 16.6436 18.2942 18.2942 k = 0.3099 0.3099-0.0000 ( 3772 PWs) bands (ev): -38.0322 -38.0322 2.5784 2.5784 2.7461 2.7461 3.4592 3.4592 3.5106 3.5106 3.7568 3.7568 4.7231 4.7231 9.6646 9.6646 12.6752 12.6752 16.8392 16.8392 18.1769 18.1769 k = 0.3028 0.3028-0.0000 ( 3780 PWs) bands (ev): -38.0324 -38.0324 2.5688 2.5688 2.7646 2.7646 3.4356 3.4356 3.5114 3.5114 3.7559 3.7559 4.6082 4.6082 9.7757 9.7757 12.7312 12.7312 17.0402 17.0402 18.0573 18.0573 k = 0.2958 0.2958-0.0000 ( 3780 PWs) bands (ev): -38.0326 -38.0326 2.5589 2.5589 2.7818 2.7818 3.4094 3.4094 3.5140 3.5140 3.7572 3.7572 4.4968 4.4968 9.8888 9.8888 12.7849 12.7849 17.2459 17.2459 17.9362 17.9362 k = 0.2887 0.2887-0.0000 ( 3768 PWs) bands (ev): -38.0328 -38.0328 2.5487 2.5487 2.7975 2.7975 3.3822 3.3822 3.5173 3.5173 3.7601 3.7601 4.3892 4.3892 10.0038 10.0038 12.8367 12.8367 17.4550 17.4550 17.8144 17.8144 k = 0.2817 0.2817-0.0000 ( 3770 PWs) bands (ev): -38.0330 -38.0330 2.5383 2.5383 2.8113 2.8113 3.3550 3.3550 3.5208 3.5208 3.7643 3.7643 4.2861 4.2861 10.1206 10.1206 12.8869 12.8869 17.6541 17.6541 17.7051 17.7051 k = 0.2746 0.2746-0.0000 ( 3776 PWs) bands (ev): -38.0332 -38.0332 2.5277 2.5277 2.8227 2.8227 3.3281 3.3281 3.5242 3.5242 3.7692 3.7692 4.1881 4.1881 10.2391 10.2391 12.9360 12.9360 17.5642 17.5642 17.8868 17.8868 k = 0.2676 0.2676-0.0000 ( 3784 PWs) bands (ev): -38.0334 -38.0334 2.5167 2.5167 2.8313 2.8313 3.3016 3.3016 3.5272 3.5272 3.7744 3.7744 4.0963 4.0963 10.3593 10.3593 12.9842 12.9842 17.4415 17.4415 18.1028 18.1028 k = 0.2606 0.2606-0.0000 ( 3784 PWs) bands (ev): -38.0336 -38.0336 2.5055 2.5055 2.8368 2.8368 3.2753 3.2753 3.5297 3.5297 3.7793 3.7793 4.0122 4.0122 10.4810 10.4810 13.0319 13.0319 17.3185 17.3185 18.3197 18.3197 k = 0.2535 0.2535-0.0000 ( 3784 PWs) bands (ev): -38.0338 -38.0338 2.4939 2.4939 2.8388 2.8388 3.2487 3.2487 3.5312 3.5312 3.7825 3.7825 3.9386 3.9386 10.6043 10.6043 13.0792 13.0792 17.1962 17.1962 18.5359 18.5359 k = 0.2465 0.2465-0.0000 ( 3784 PWs) bands (ev): -38.0340 -38.0340 2.4819 2.4819 2.8372 2.8372 3.2206 3.2206 3.5316 3.5316 3.7796 3.7796 3.8812 3.8812 10.7290 10.7290 13.1264 13.1264 17.0748 17.0748 18.7496 18.7496 k = 0.2394 0.2394-0.0000 ( 3792 PWs) bands (ev): -38.0342 -38.0342 2.4695 2.4695 2.8320 2.8320 3.1897 3.1897 3.5304 3.5304 3.7624 3.7624 3.8501 3.8501 10.8551 10.8551 13.1737 13.1737 16.9546 16.9546 18.9590 18.9590 k = 0.2324 0.2324-0.0000 ( 3782 PWs) bands (ev): -38.0344 -38.0344 2.4566 2.4566 2.8233 2.8233 3.1547 3.1547 3.5278 3.5278 3.7341 3.7341 3.8432 3.8432 10.9826 10.9826 13.2213 13.2213 16.8359 16.8359 19.1617 19.1617 k = 0.2254 0.2254-0.0000 ( 3778 PWs) bands (ev): -38.0346 -38.0346 2.4430 2.4430 2.8116 2.8116 3.1147 3.1147 3.5244 3.5244 3.7086 3.7086 3.8465 3.8465 11.1112 11.1112 13.2693 13.2693 16.7189 16.7189 19.3551 19.3551 k = 0.2183 0.2183-0.0000 ( 3780 PWs) bands (ev): -38.0348 -38.0348 2.4286 2.4286 2.7973 2.7973 3.0695 3.0695 3.5216 3.5216 3.6910 3.6910 3.8533 3.8533 11.2411 11.2411 13.3177 13.3177 16.6037 16.6037 19.5357 19.5357 k = 0.2113 0.2113-0.0000 ( 3780 PWs) bands (ev): -38.0350 -38.0350 2.4133 2.4133 2.7808 2.7808 3.0202 3.0202 3.5207 3.5207 3.6807 3.6807 3.8618 3.8618 11.3720 11.3720 13.3667 13.3667 16.4907 16.4907 19.6997 19.6997 k = 0.2042 0.2042-0.0000 ( 3776 PWs) bands (ev): -38.0352 -38.0352 2.3968 2.3968 2.7625 2.7625 2.9682 2.9682 3.5225 3.5225 3.6758 3.6758 3.8711 3.8711 11.5039 11.5039 13.4164 13.4164 16.3800 16.3800 19.8434 19.8434 k = 0.1972 0.1972-0.0000 ( 3782 PWs) bands (ev): -38.0354 -38.0354 2.3789 2.3789 2.7428 2.7428 2.9154 2.9154 3.5272 3.5272 3.6747 3.6747 3.8809 3.8809 11.6367 11.6367 13.4668 13.4668 16.2716 16.2716 19.9634 19.9634 k = 0.1901 0.1901-0.0000 ( 3794 PWs) bands (ev): -38.0356 -38.0356 2.3592 2.3592 2.7221 2.7221 2.8633 2.8633 3.5345 3.5345 3.6759 3.6759 3.8911 3.8911 11.7703 11.7703 13.5179 13.5179 16.1659 16.1659 20.0576 20.0576 k = 0.1831 0.1831-0.0000 ( 3798 PWs) bands (ev): -38.0358 -38.0358 2.3374 2.3374 2.7003 2.7003 2.8135 2.8135 3.5440 3.5440 3.6789 3.6789 3.9015 3.9015 11.9047 11.9047 13.5697 13.5697 16.0629 16.0629 20.1257 20.1257 k = 0.1761 0.1761-0.0000 ( 3798 PWs) bands (ev): -38.0360 -38.0360 2.3131 2.3131 2.6777 2.6777 2.7675 2.7675 3.5552 3.5552 3.6829 3.6829 3.9120 3.9120 12.0396 12.0396 13.6221 13.6221 15.9627 15.9627 20.1692 20.1692 k = 0.1690 0.1690-0.0000 ( 3796 PWs) bands (ev): -38.0362 -38.0362 2.2862 2.2862 2.6540 2.6540 2.7263 2.7263 3.5676 3.5676 3.6877 3.6877 3.9227 3.9227 12.1749 12.1749 13.6752 13.6752 15.8656 15.8656 20.1909 20.1909 k = 0.1620 0.1620-0.0000 ( 3795 PWs) bands (ev): -38.0364 -38.0364 2.2564 2.2564 2.6295 2.6295 2.6905 2.6905 3.5808 3.5808 3.6931 3.6931 3.9334 3.9334 12.3105 12.3105 13.7289 13.7289 15.7715 15.7715 20.1941 20.1941 k = 0.1549 0.1549-0.0000 ( 3793 PWs) bands (ev): -38.0366 -38.0366 2.2238 2.2238 2.6047 2.6047 2.6600 2.6600 3.5945 3.5945 3.6987 3.6987 3.9442 3.9442 12.4463 12.4463 13.7830 13.7830 15.6807 15.6807 20.1821 20.1821 k = 0.1479 0.1479-0.0000 ( 3797 PWs) bands (ev): -38.0367 -38.0367 2.1889 2.1889 2.5806 2.5806 2.6338 2.6338 3.6085 3.6085 3.7046 3.7046 3.9548 3.9548 12.5819 12.5819 13.8375 13.8375 15.5933 15.5933 20.1579 20.1579 k = 0.1408 0.1408-0.0000 ( 3801 PWs) bands (ev): -38.0369 -38.0369 2.1522 2.1522 2.5582 2.5582 2.6108 2.6108 3.6225 3.6225 3.7105 3.7105 3.9654 3.9654 12.7173 12.7173 13.8923 13.8923 15.5094 15.5094 20.1243 20.1243 k = 0.1338 0.1338-0.0000 ( 3799 PWs) bands (ev): -38.0371 -38.0371 2.1142 2.1142 2.5380 2.5380 2.5899 2.5899 3.6365 3.6365 3.7165 3.7165 3.9759 3.9759 12.8521 12.8521 13.9471 13.9471 15.4290 15.4290 20.0832 20.0832 k = 0.1268 0.1268-0.0000 ( 3803 PWs) bands (ev): -38.0372 -38.0372 2.0756 2.0756 2.5201 2.5201 2.5707 2.5707 3.6501 3.6501 3.7224 3.7224 3.9861 3.9861 12.9861 12.9861 14.0019 14.0019 15.3523 15.3523 20.0365 20.0365 k = 0.1197 0.1197-0.0000 ( 3807 PWs) bands (ev): -38.0374 -38.0374 2.0371 2.0371 2.5044 2.5044 2.5528 2.5528 3.6634 3.6634 3.7282 3.7282 3.9961 3.9961 13.1189 13.1189 14.0564 14.0564 15.2795 15.2795 19.9857 19.9857 k = 0.1127 0.1127-0.0000 ( 3807 PWs) bands (ev): -38.0375 -38.0375 1.9992 1.9992 2.4905 2.4905 2.5362 2.5362 3.6763 3.6763 3.7339 3.7339 4.0059 4.0059 13.2501 13.2501 14.1103 14.1103 15.2105 15.2105 19.9320 19.9320 k = 0.1056 0.1056-0.0000 ( 3807 PWs) bands (ev): -38.0377 -38.0377 1.9622 1.9622 2.4783 2.4783 2.5205 2.5205 3.6886 3.6886 3.7394 3.7394 4.0153 4.0153 13.3793 13.3793 14.1636 14.1636 15.1456 15.1456 19.8765 19.8765 k = 0.0986 0.0986-0.0000 ( 3807 PWs) bands (ev): -38.0378 -38.0378 1.9267 1.9267 2.4676 2.4676 2.5060 2.5060 3.7003 3.7003 3.7447 3.7447 4.0243 4.0243 13.5058 13.5058 14.2158 14.2158 15.0849 15.0849 19.8201 19.8201 k = 0.0915 0.0915-0.0000 ( 3807 PWs) bands (ev): -38.0379 -38.0379 1.8928 1.8928 2.4581 2.4581 2.4924 2.4924 3.7114 3.7114 3.7497 3.7497 4.0330 4.0330 13.6291 13.6291 14.2669 14.2669 15.0285 15.0285 19.7637 19.7637 k = 0.0845 0.0845-0.0000 ( 3807 PWs) bands (ev): -38.0380 -38.0380 1.8609 1.8609 2.4497 2.4497 2.4798 2.4798 3.7217 3.7217 3.7545 3.7545 4.0412 4.0412 13.7484 13.7484 14.3166 14.3166 14.9766 14.9766 19.7080 19.7080 k = 0.0775 0.0775-0.0000 ( 3811 PWs) bands (ev): -38.0382 -38.0382 1.8310 1.8310 2.4423 2.4423 2.4683 2.4683 3.7314 3.7314 3.7589 3.7589 4.0489 4.0489 13.8627 13.8627 14.3646 14.3646 14.9294 14.9294 19.6539 19.6539 k = 0.0704 0.0704-0.0000 ( 3811 PWs) bands (ev): -38.0383 -38.0383 1.8034 1.8034 2.4358 2.4358 2.4577 2.4577 3.7402 3.7402 3.7631 3.7631 4.0560 4.0560 13.9709 13.9709 14.4108 14.4108 14.8870 14.8870 19.6019 19.6019 k = 0.0634 0.0634-0.0000 ( 3811 PWs) bands (ev): -38.0383 -38.0383 1.7782 1.7782 2.4301 2.4301 2.4481 2.4481 3.7484 3.7484 3.7668 3.7668 4.0626 4.0626 14.0714 14.0714 14.4553 14.4553 14.8498 14.8498 19.5526 19.5526 k = 0.0563 0.0563-0.0000 ( 3807 PWs) bands (ev): -38.0384 -38.0384 1.7554 1.7554 2.4251 2.4251 2.4396 2.4396 3.7556 3.7556 3.7703 3.7703 4.0686 4.0686 14.1626 14.1626 14.4983 14.4983 14.8179 14.8179 19.5067 19.5067 k = 0.0493 0.0493-0.0000 ( 3803 PWs) bands (ev): -38.0385 -38.0385 1.7351 1.7351 2.4207 2.4207 2.4320 2.4320 3.7621 3.7621 3.7733 3.7733 4.0740 4.0740 14.2425 14.2425 14.5400 14.5400 14.7917 14.7917 19.4648 19.4648 k = 0.0423 0.0423-0.0000 ( 3803 PWs) bands (ev): -38.0386 -38.0386 1.7174 1.7174 2.4171 2.4171 2.4254 2.4254 3.7678 3.7678 3.7760 3.7760 4.0787 4.0787 14.3090 14.3090 14.5808 14.5808 14.7712 14.7712 19.4273 19.4273 k = 0.0352 0.0352-0.0000 ( 3803 PWs) bands (ev): -38.0386 -38.0386 1.7024 1.7024 2.4140 2.4140 2.4198 2.4198 3.7726 3.7726 3.7783 3.7783 4.0827 4.0827 14.3609 14.3609 14.6205 14.6205 14.7566 14.7566 19.3947 19.3947 k = 0.0282 0.0282-0.0000 ( 3803 PWs) bands (ev): -38.0386 -38.0386 1.6901 1.6901 2.4115 2.4115 2.4153 2.4153 3.7765 3.7765 3.7802 3.7802 4.0860 4.0860 14.3984 14.3984 14.6580 14.6580 14.7471 14.7471 19.3674 19.3674 k = 0.0211 0.0211-0.0000 ( 3795 PWs) bands (ev): -38.0387 -38.0387 1.6804 1.6804 2.4096 2.4096 2.4117 2.4117 3.7796 3.7796 3.7816 3.7816 4.0886 4.0886 14.4235 14.4235 14.6908 14.6908 14.7418 14.7418 19.3458 19.3458 k = 0.0141 0.0141-0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6736 1.6736 2.4083 2.4083 2.4092 2.4092 3.7818 3.7818 3.7827 3.7827 4.0904 4.0904 14.4388 14.4388 14.7166 14.7166 14.7395 14.7395 19.3302 19.3302 k = 0.0070 0.0070-0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6694 1.6694 2.4074 2.4074 2.4077 2.4077 3.7831 3.7831 3.7833 3.7833 4.0916 4.0916 14.4468 14.4468 14.7329 14.7329 14.7386 14.7386 19.3207 19.3207 k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6680 1.6680 2.4072 2.4072 2.4072 2.4072 3.7835 3.7835 3.7835 3.7835 4.0919 4.0919 14.4493 14.4493 14.7385 14.7385 14.7385 14.7385 19.3176 19.3176 k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6680 1.6680 2.4072 2.4072 2.4072 2.4072 3.7835 3.7835 3.7835 3.7835 4.0919 4.0919 14.4493 14.4493 14.7385 14.7385 14.7385 14.7385 19.3176 19.3176 k = 0.0058 0.0058 0.0058 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6694 1.6694 2.4075 2.4075 2.4076 2.4076 3.7831 3.7831 3.7833 3.7833 4.0916 4.0916 14.4468 14.4468 14.7340 14.7340 14.7374 14.7374 19.3239 19.3240 k = 0.0116 0.0116 0.0116 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6737 1.6737 2.4087 2.4087 2.4089 2.4089 3.7819 3.7819 3.7825 3.7825 4.0904 4.0904 14.4391 14.4391 14.7205 14.7205 14.7344 14.7344 19.3428 19.3433 k = 0.0174 0.0174 0.0174 ( 3791 PWs) bands (ev): -38.0387 -38.0387 1.6807 1.6807 2.4105 2.4105 2.4110 2.4110 3.7798 3.7798 3.7812 3.7812 4.0885 4.0885 14.4257 14.4257 14.6984 14.6984 14.7301 14.7301 19.3740 19.3742 k = 0.0233 0.0233 0.0233 ( 3791 PWs) bands (ev): -38.0386 -38.0386 1.6906 1.6906 2.4131 2.4131 2.4139 2.4139 3.7770 3.7770 3.7795 3.7795 4.0858 4.0858 14.4060 14.4060 14.6679 14.6679 14.7255 14.7255 19.4174 19.4179 k = 0.0291 0.0291 0.0291 ( 3803 PWs) bands (ev): -38.0386 -38.0386 1.7033 1.7033 2.4165 2.4165 2.4177 2.4177 3.7733 3.7733 3.7772 3.7772 4.0824 4.0824 14.3793 14.3793 14.6297 14.6297 14.7216 14.7216 19.4722 19.4723 k = 0.0349 0.0349 0.0349 ( 3809 PWs) bands (ev): -38.0386 -38.0386 1.7188 1.7188 2.4206 2.4206 2.4223 2.4223 3.7689 3.7689 3.7744 3.7744 4.0782 4.0782 14.3454 14.3454 14.5842 14.5842 14.7193 14.7193 19.5381 19.5386 k = 0.0407 0.0407 0.0407 ( 3809 PWs) bands (ev): -38.0385 -38.0385 1.7371 1.7371 2.4254 2.4254 2.4277 2.4277 3.7637 3.7637 3.7711 3.7711 4.0733 4.0733 14.3042 14.3042 14.5321 14.5321 14.7190 14.7190 19.6145 19.6147 k = 0.0465 0.0465 0.0465 ( 3809 PWs) bands (ev): -38.0384 -38.0384 1.7582 1.7582 2.4310 2.4310 2.4340 2.4340 3.7578 3.7578 3.7673 3.7673 4.0677 4.0677 14.2562 14.2562 14.4741 14.4741 14.7209 14.7209 19.7008 19.7009 k = 0.0523 0.0523 0.0523 ( 3803 PWs) bands (ev): -38.0383 -38.0383 1.7821 1.7821 2.4372 2.4372 2.4411 2.4411 3.7511 3.7511 3.7631 3.7631 4.0614 4.0614 14.2020 14.2020 14.4108 14.4108 14.7250 14.7250 19.7964 19.7964 k = 0.0581 0.0581 0.0581 ( 3803 PWs) bands (ev): -38.0382 -38.0382 1.8087 1.8087 2.4442 2.4442 2.4491 2.4491 3.7438 3.7438 3.7583 3.7583 4.0543 4.0543 14.1423 14.1423 14.3430 14.3430 14.7311 14.7311 19.9006 19.9006 k = 0.0640 0.0640 0.0640 ( 3815 PWs) bands (ev): -38.0381 -38.0381 1.8381 1.8381 2.4519 2.4519 2.4579 2.4579 3.7358 3.7358 3.7531 3.7531 4.0466 4.0466 14.0779 14.0779 14.2713 14.2713 14.7389 14.7389 20.0129 20.0134 k = 0.0698 0.0698 0.0698 ( 3815 PWs) bands (ev): -38.0380 -38.0380 1.8702 1.8702 2.4603 2.4603 2.4675 2.4675 3.7273 3.7273 3.7474 3.7474 4.0382 4.0382 14.0095 14.0095 14.1963 14.1963 14.7482 14.7482 20.1327 20.1327 k = 0.0756 0.0756 0.0756 ( 3815 PWs) bands (ev): -38.0379 -38.0379 1.9049 1.9049 2.4693 2.4693 2.4779 2.4779 3.7182 3.7182 3.7412 3.7412 4.0291 4.0291 13.9378 13.9378 14.1186 14.1186 14.7587 14.7587 20.2595 20.2595 k = 0.0814 0.0814 0.0814 ( 3818 PWs) bands (ev): -38.0378 -38.0378 1.9424 1.9424 2.4791 2.4791 2.4892 2.4892 3.7086 3.7086 3.7346 3.7346 4.0194 4.0194 13.8634 13.8634 14.0386 14.0386 14.7703 14.7703 20.3928 20.4085 k = 0.0872 0.0872 0.0872 ( 3818 PWs) bands (ev): -38.0377 -38.0377 1.9824 1.9824 2.4895 2.4895 2.5013 2.5013 3.6985 3.6985 3.7275 3.7275 4.0092 4.0092 13.7869 13.7869 13.9569 13.9569 14.7827 14.7827 20.5321 20.5321 k = 0.0930 0.0930 0.0930 ( 3818 PWs) bands (ev): -38.0375 -38.0375 2.0250 2.0250 2.5005 2.5005 2.5142 2.5142 3.6881 3.6881 3.7200 3.7200 3.9983 3.9983 13.7088 13.7088 13.8739 13.8739 14.7958 14.7958 20.6771 20.6771 k = 0.0988 0.0988 0.0988 ( 3812 PWs) bands (ev): -38.0374 -38.0374 2.0701 2.0701 2.5121 2.5121 2.5280 2.5280 3.6773 3.6773 3.7121 3.7121 3.9869 3.9869 13.6295 13.6295 13.7899 13.7899 14.8094 14.8094 20.8274 20.8274 k = 0.1047 0.1047 0.1047 ( 3815 PWs) bands (ev): -38.0372 -38.0372 2.1175 2.1175 2.5243 2.5243 2.5426 2.5426 3.6663 3.6663 3.7037 3.7037 3.9750 3.9750 13.5494 13.5494 13.7055 13.7055 14.8233 14.8233 20.9826 20.9826 k = 0.1105 0.1105 0.1105 ( 3809 PWs) bands (ev): -38.0370 -38.0370 2.1672 2.1672 2.5371 2.5371 2.5581 2.5581 3.6552 3.6552 3.6951 3.6951 3.9627 3.9627 13.4689 13.4689 13.6208 13.6208 14.8374 14.8374 21.1424 21.1424 k = 0.1163 0.1163 0.1163 ( 3803 PWs) bands (ev): -38.0369 -38.0369 2.2190 2.2190 2.5504 2.5504 2.5745 2.5745 3.6441 3.6441 3.6860 3.6860 3.9499 3.9499 13.3883 13.3883 13.5361 13.5361 14.8516 14.8516 21.3065 21.3065 k = 0.1221 0.1221 0.1221 ( 3803 PWs) bands (ev): -38.0367 -38.0367 2.2727 2.2727 2.5642 2.5642 2.5919 2.5919 3.6330 3.6330 3.6767 3.6767 3.9369 3.9369 13.3078 13.3078 13.4518 13.4518 14.8658 14.8658 21.4745 21.4745 k = 0.1279 0.1279 0.1279 ( 3797 PWs) bands (ev): -38.0365 -38.0365 2.3280 2.3280 2.5785 2.5785 2.6104 2.6104 3.6222 3.6222 3.6671 3.6671 3.9237 3.9237 13.2278 13.2278 13.3681 13.3681 14.8798 14.8798 21.6459 21.6459 k = 0.1337 0.1337 0.1337 ( 3797 PWs) bands (ev): -38.0363 -38.0363 2.3844 2.3844 2.5931 2.5931 2.6302 2.6302 3.6116 3.6116 3.6573 3.6573 3.9103 3.9103 13.1484 13.1484 13.2851 13.2851 14.8935 14.8935 21.8203 21.8203 k = 0.1395 0.1395 0.1395 ( 3809 PWs) bands (ev): -38.0361 -38.0361 2.4412 2.4412 2.6082 2.6082 2.6517 2.6517 3.6016 3.6016 3.6472 3.6472 3.8971 3.8971 13.0699 13.0699 13.2032 13.2032 14.9068 14.9068 21.9968 21.9968 k = 0.1453 0.1453 0.1453 ( 3803 PWs) bands (ev): -38.0359 -38.0359 2.4975 2.4975 2.6235 2.6235 2.6756 2.6756 3.5923 3.5923 3.6371 3.6371 3.8842 3.8842 12.9924 12.9924 13.1223 13.1223 14.9196 14.9196 22.1739 22.1739 k = 0.1512 0.1512 0.1512 ( 3791 PWs) bands (ev): -38.0357 -38.0357 2.5515 2.5515 2.6390 2.6390 2.7031 2.7031 3.5839 3.5839 3.6268 3.6268 3.8720 3.8720 12.9161 12.9161 13.0428 13.0428 14.9318 14.9318 22.3477 22.3760 k = 0.1570 0.1570 0.1570 ( 3791 PWs) bands (ev): -38.0355 -38.0355 2.6008 2.6008 2.6548 2.6548 2.7359 2.7359 3.5765 3.5765 3.6166 3.6166 3.8609 3.8609 12.8411 12.8411 12.9647 12.9647 14.9434 14.9434 22.4024 22.4024 k = 0.1628 0.1628 0.1628 ( 3797 PWs) bands (ev): -38.0352 -38.0352 2.6431 2.6431 2.6706 2.6706 2.7757 2.7757 3.5702 3.5702 3.6065 3.6065 3.8516 3.8516 12.7676 12.7676 12.8882 12.8882 14.9542 14.9542 22.2583 22.2583 k = 0.1686 0.1686 0.1686 ( 3809 PWs) bands (ev): -38.0350 -38.0350 2.6779 2.6779 2.6863 2.6863 2.8221 2.8221 3.5652 3.5652 3.5966 3.5966 3.8449 3.8449 12.6958 12.6958 12.8135 12.8135 14.9641 14.9641 22.1100 22.1100 k = 0.1744 0.1744 0.1744 ( 3791 PWs) bands (ev): -38.0348 -38.0348 2.7020 2.7020 2.7068 2.7068 2.8724 2.8724 3.5612 3.5612 3.5869 3.5869 3.8424 3.8424 12.6256 12.6256 12.7405 12.7405 14.9733 14.9733 21.9594 21.9594 k = 0.1802 0.1802 0.1802 ( 3791 PWs) bands (ev): -38.0346 -38.0346 2.7173 2.7173 2.7317 2.7317 2.9234 2.9234 3.5577 3.5577 3.5777 3.5777 3.8455 3.8455 12.5572 12.5572 12.6694 12.6694 14.9814 14.9814 21.8073 21.8073 k = 0.1860 0.1860 0.1860 ( 3791 PWs) bands (ev): -38.0343 -38.0343 2.7323 2.7323 2.7538 2.7538 2.9726 2.9726 3.5541 3.5541 3.5690 3.5690 3.8566 3.8566 12.4907 12.4907 12.6004 12.6004 14.9886 14.9886 21.6544 21.6544 k = 0.1919 0.1919 0.1919 ( 3803 PWs) bands (ev): -38.0341 -38.0341 2.7467 2.7467 2.7737 2.7737 3.0181 3.0181 3.5493 3.5493 3.5611 3.5611 3.8777 3.8777 12.4262 12.4262 12.5334 12.5334 14.9947 14.9947 21.5009 21.5009 k = 0.1977 0.1977 0.1977 ( 3797 PWs) bands (ev): -38.0339 -38.0339 2.7604 2.7604 2.7916 2.7916 3.0590 3.0590 3.5424 3.5424 3.5540 3.5540 3.9106 3.9106 12.3637 12.3637 12.4686 12.4686 14.9997 14.9997 21.3467 21.3467 k = 0.2035 0.2035 0.2035 ( 3791 PWs) bands (ev): -38.0336 -38.0336 2.7733 2.7733 2.8075 2.8075 3.0949 3.0949 3.5331 3.5331 3.5479 3.5479 3.9563 3.9563 12.3033 12.3033 12.4060 12.4060 15.0037 15.0037 21.1908 21.1908 k = 0.2093 0.2093 0.2093 ( 3791 PWs) bands (ev): -38.0334 -38.0334 2.7850 2.7850 2.8213 2.8213 3.1261 3.1261 3.5211 3.5211 3.5431 3.5431 4.0146 4.0146 12.2450 12.2450 12.3457 12.3457 15.0065 15.0065 21.0294 21.0294 k = 0.2151 0.2151 0.2151 ( 3785 PWs) bands (ev): -38.0331 -38.0331 2.7955 2.7955 2.8326 2.8326 3.1536 3.1536 3.5069 3.5069 3.5398 3.5398 4.0846 4.0846 12.1890 12.1890 12.2878 12.2878 15.0081 15.0081 20.8546 20.8546 k = 0.2209 0.2209 0.2209 ( 3788 PWs) bands (ev): -38.0329 -38.0329 2.8045 2.8045 2.8413 2.8413 3.1782 3.1782 3.4908 3.4908 3.5380 3.5380 4.1651 4.1651 12.1351 12.1351 12.2322 12.2322 15.0086 15.0086 20.6620 20.6621 k = 0.2267 0.2267 0.2267 ( 3794 PWs) bands (ev): -38.0326 -38.0326 2.8119 2.8119 2.8473 2.8473 3.2011 3.2011 3.4734 3.4734 3.5381 3.5381 4.2548 4.2548 12.0836 12.0836 12.1791 12.1791 15.0078 15.0078 20.4591 20.4591 k = 0.2326 0.2326 0.2326 ( 3791 PWs) bands (ev): -38.0324 -38.0324 2.8174 2.8174 2.8504 2.8504 3.2228 3.2228 3.4552 3.4552 3.5400 3.5400 4.3526 4.3526 12.0344 12.0344 12.1285 12.1285 15.0059 15.0059 20.2527 20.2527 k = 0.2384 0.2384 0.2384 ( 3797 PWs) bands (ev): -38.0322 -38.0322 2.8211 2.8211 2.8508 2.8508 3.2437 3.2437 3.4370 3.4370 3.5441 3.5441 4.4574 4.4574 11.9875 11.9875 12.0804 12.0804 15.0029 15.0029 20.0461 20.0461 k = 0.2442 0.2442 0.2442 ( 3785 PWs) bands (ev): -38.0319 -38.0319 2.8228 2.8228 2.8485 2.8485 3.2632 3.2632 3.4199 3.4199 3.5503 3.5503 4.5684 4.5684 11.9429 11.9429 12.0349 12.0349 14.9986 14.9986 19.8405 19.8405 k = 0.2500 0.2500 0.2500 ( 3785 PWs) bands (ev): -38.0316 -38.0316 2.8224 2.8224 2.8437 2.8437 3.2797 3.2797 3.4061 3.4061 3.5587 3.5587 4.6851 4.6851 11.9008 11.9008 11.9919 11.9919 14.9933 14.9933 19.6365 19.6365 k = 0.2558 0.2558 0.2558 ( 3785 PWs) bands (ev): -38.0314 -38.0314 2.8201 2.8201 2.8368 2.8368 3.2893 3.2893 3.3997 3.3997 3.5693 3.5693 4.8070 4.8070 11.8610 11.8610 11.9515 11.9515 14.9868 14.9868 19.4345 19.4345 k = 0.2616 0.2616 0.2616 ( 3791 PWs) bands (ev): -38.0312 -38.0312 2.8157 2.8157 2.8279 2.8279 3.2880 3.2880 3.4047 3.4047 3.5820 3.5820 4.9335 4.9335 11.8237 11.8237 11.9138 11.9138 14.9792 14.9792 19.2346 19.2346 k = 0.2674 0.2674 0.2674 ( 3794 PWs) bands (ev): -38.0309 -38.0309 2.8095 2.8095 2.8173 2.8173 3.2766 3.2766 3.4206 3.4206 3.5968 3.5968 5.0646 5.0646 11.7888 11.7888 11.8787 11.8787 14.9705 14.9705 19.0369 19.0369 k = 0.2733 0.2733 0.2733 ( 3797 PWs) bands (ev): -38.0307 -38.0307 2.8015 2.8015 2.8053 2.8053 3.2590 3.2590 3.4433 3.4433 3.6134 3.6134 5.1998 5.1998 11.7563 11.7563 11.8464 11.8464 14.9608 14.9608 18.8416 18.8416 k = 0.2791 0.2791 0.2791 ( 3785 PWs) bands (ev): -38.0304 -38.0304 2.7918 2.7918 2.7921 2.7921 3.2382 3.2382 3.4698 3.4698 3.6319 3.6319 5.3391 5.3391 11.7263 11.7263 11.8167 11.8167 14.9502 14.9502 18.6487 18.6487 k = 0.2849 0.2849 0.2849 ( 3785 PWs) bands (ev): -38.0302 -38.0302 2.7779 2.7779 2.7807 2.7807 3.2159 3.2159 3.4986 3.4986 3.6519 3.6519 5.4823 5.4823 11.6987 11.6987 11.7896 11.7896 14.9386 14.9386 18.4583 18.4583 k = 0.2907 0.2907 0.2907 ( 3785 PWs) bands (ev): -38.0299 -38.0299 2.7629 2.7629 2.7683 2.7683 3.1926 3.1926 3.5289 3.5289 3.6734 3.6734 5.6291 5.6291 11.6735 11.6735 11.7654 11.7654 14.9261 14.9261 18.2705 18.2705 k = 0.2965 0.2965 0.2965 ( 3785 PWs) bands (ev): -38.0297 -38.0297 2.7471 2.7471 2.7548 2.7548 3.1688 3.1688 3.5602 3.5602 3.6962 3.6962 5.7797 5.7797 11.6508 11.6508 11.7438 11.7438 14.9128 14.9128 18.0852 18.0852 k = 0.3023 0.3023 0.3023 ( 3779 PWs) bands (ev): -38.0295 -38.0295 2.7308 2.7308 2.7402 2.7402 3.1447 3.1447 3.5924 3.5924 3.7201 3.7201 5.9337 5.9337 11.6305 11.6305 11.7249 11.7249 14.8988 14.8988 17.9027 17.9027 k = 0.3081 0.3081 0.3081 ( 3773 PWs) bands (ev): -38.0292 -38.0292 2.7141 2.7141 2.7248 2.7248 3.1206 3.1206 3.6251 3.6251 3.7449 3.7449 6.0913 6.0913 11.6127 11.6127 11.7088 11.7088 14.8840 14.8840 17.7228 17.7228 k = 0.3140 0.3140 0.3140 ( 3773 PWs) bands (ev): -38.0290 -38.0290 2.6971 2.6971 2.7088 2.7088 3.0965 3.0965 3.6581 3.6581 3.7705 3.7705 6.2522 6.2522 11.5973 11.5973 11.6954 11.6954 14.8686 14.8686 17.5457 17.5457 k = 0.3198 0.3198 0.3198 ( 3767 PWs) bands (ev): -38.0288 -38.0288 2.6798 2.6798 2.6921 2.6921 3.0725 3.0725 3.6915 3.6915 3.7968 3.7968 6.4164 6.4164 11.5843 11.5843 11.6848 11.6848 14.8527 14.8527 17.3714 17.3714 k = 0.3256 0.3256 0.3256 ( 3770 PWs) bands (ev): -38.0286 -38.0286 2.6624 2.6624 2.6751 2.6751 3.0488 3.0488 3.7250 3.7250 3.8236 3.8236 6.5840 6.5840 11.5737 11.5737 11.6769 11.6769 14.8362 14.8362 17.2000 17.2000 k = 0.3314 0.3314 0.3314 ( 3764 PWs) bands (ev): -38.0283 -38.0283 2.6448 2.6448 2.6577 2.6577 3.0253 3.0253 3.7586 3.7586 3.8507 3.8507 6.7547 6.7547 11.5655 11.5655 11.6717 11.6717 14.8194 14.8194 17.0315 17.0315 k = 0.3372 0.3372 0.3372 ( 3764 PWs) bands (ev): -38.0281 -38.0281 2.6273 2.6273 2.6401 2.6401 3.0021 3.0021 3.7921 3.7921 3.8781 3.8781 6.9286 6.9286 11.5597 11.5597 11.6692 11.6692 14.8021 14.8021 16.8661 16.8661 k = 0.3430 0.3430 0.3430 ( 3767 PWs) bands (ev): -38.0279 -38.0279 2.6099 2.6099 2.6224 2.6224 2.9793 2.9793 3.8254 3.8254 3.9056 3.9056 7.1056 7.1056 11.5562 11.5562 11.6694 11.6694 14.7846 14.7846 16.7037 16.7037 k = 0.3488 0.3488 0.3488 ( 3773 PWs) bands (ev): -38.0277 -38.0277 2.5925 2.5925 2.6047 2.6047 2.9570 2.9570 3.8585 3.8585 3.9331 3.9331 7.2857 7.2857 11.5551 11.5551 11.6723 11.6723 14.7668 14.7668 16.5444 16.5444 k = 0.3547 0.3547 0.3547 ( 3773 PWs) bands (ev): -38.0275 -38.0275 2.5753 2.5753 2.5870 2.5870 2.9351 2.9351 3.8913 3.8913 3.9606 3.9606 7.4687 7.4687 11.5563 11.5563 11.6779 11.6779 14.7489 14.7489 16.3884 16.3884 k = 0.3605 0.3605 0.3605 ( 3779 PWs) bands (ev): -38.0274 -38.0274 2.5584 2.5584 2.5695 2.5695 2.9138 2.9138 3.9237 3.9237 3.9878 3.9878 7.6547 7.6547 11.5598 11.5598 11.6862 11.6862 14.7309 14.7309 16.2356 16.2356 k = 0.3663 0.3663 0.3663 ( 3779 PWs) bands (ev): -38.0272 -38.0272 2.5417 2.5417 2.5522 2.5522 2.8930 2.8930 3.9555 3.9555 4.0147 4.0147 7.8435 7.8435 11.5655 11.5655 11.6970 11.6970 14.7129 14.7129 16.0863 16.0863 k = 0.3721 0.3721 0.3721 ( 3779 PWs) bands (ev): -38.0270 -38.0270 2.5254 2.5254 2.5351 2.5351 2.8728 2.8728 3.9868 3.9868 4.0413 4.0413 8.0351 8.0351 11.5734 11.5734 11.7104 11.7104 14.6948 14.6948 15.9405 15.9405 k = 0.3779 0.3779 0.3779 ( 3779 PWs) bands (ev): -38.0268 -38.0268 2.5094 2.5094 2.5185 2.5185 2.8533 2.8533 4.0174 4.0174 4.0674 4.0674 8.2294 8.2294 11.5835 11.5835 11.7264 11.7264 14.6768 14.6768 15.7983 15.7983 k = 0.3837 0.3837 0.3837 ( 3773 PWs) bands (ev): -38.0266 -38.0266 2.4939 2.4939 2.5022 2.5022 2.8345 2.8345 4.0472 4.0472 4.0929 4.0929 8.4263 8.4263 11.5957 11.5957 11.7448 11.7448 14.6589 14.6589 15.6598 15.6598 k = 0.3895 0.3895 0.3895 ( 3773 PWs) bands (ev): -38.0265 -38.0265 2.4788 2.4788 2.4864 2.4864 2.8164 2.8164 4.0762 4.0762 4.1177 4.1177 8.6256 8.6256 11.6099 11.6099 11.7656 11.7656 14.6410 14.6410 15.5252 15.5252 k = 0.3953 0.3953 0.3953 ( 3770 PWs) bands (ev): -38.0263 -38.0263 2.4643 2.4643 2.4711 2.4711 2.7990 2.7990 4.1043 4.1043 4.1418 4.1418 8.8274 8.8274 11.6261 11.6261 11.7888 11.7888 14.6231 14.6231 15.3947 15.3947 k = 0.4012 0.4012 0.4012 ( 3776 PWs) bands (ev): -38.0262 -38.0262 2.4503 2.4503 2.4564 2.4564 2.7824 2.7824 4.1314 4.1314 4.1651 4.1651 9.0313 9.0313 11.6441 11.6441 11.8141 11.8141 14.6053 14.6053 15.2684 15.2684 k = 0.4070 0.4070 0.4070 ( 3779 PWs) bands (ev): -38.0260 -38.0260 2.4368 2.4368 2.4423 2.4423 2.7666 2.7666 4.1574 4.1574 4.1875 4.1875 9.2372 9.2372 11.6639 11.6639 11.8416 11.8416 14.5874 14.5874 15.1467 15.1467 k = 0.4128 0.4128 0.4128 ( 3782 PWs) bands (ev): -38.0259 -38.0259 2.4240 2.4240 2.4289 2.4289 2.7516 2.7516 4.1823 4.1823 4.2089 4.2089 9.4449 9.4449 11.6854 11.6854 11.8710 11.8710 14.5692 14.5692 15.0297 15.0297 k = 0.4186 0.4186 0.4186 ( 3795 PWs) bands (ev): -38.0258 -38.0258 2.4119 2.4119 2.4161 2.4161 2.7375 2.7375 4.2060 4.2060 4.2293 4.2293 9.6540 9.6540 11.7084 11.7084 11.9022 11.9022 14.5503 14.5503 14.9180 14.9180 k = 0.4244 0.4244 0.4244 ( 3795 PWs) bands (ev): -38.0257 -38.0257 2.4004 2.4004 2.4041 2.4041 2.7242 2.7242 4.2283 4.2283 4.2486 4.2486 9.8642 9.8642 11.7329 11.7329 11.9350 11.9350 14.5304 14.5304 14.8121 14.8121 k = 0.4302 0.4302 0.4302 ( 3795 PWs) bands (ev): -38.0256 -38.0256 2.3897 2.3897 2.3928 2.3928 2.7118 2.7118 4.2494 4.2494 4.2667 4.2667 10.0751 10.0751 11.7586 11.7586 11.9690 11.9690 14.5081 14.5081 14.7132 14.7132 k = 0.4360 0.4360 0.4360 ( 3795 PWs) bands (ev): -38.0255 -38.0255 2.3797 2.3797 2.3823 2.3823 2.7004 2.7004 4.2689 4.2689 4.2836 4.2836 10.2858 10.2858 11.7857 11.7857 12.0041 12.0041 14.4809 14.4809 14.6237 14.6237 k = 0.4419 0.4419 0.4419 ( 3795 PWs) bands (ev): -38.0254 -38.0254 2.3705 2.3705 2.3727 2.3727 2.6899 2.6899 4.2871 4.2871 4.2993 4.2993 10.4955 10.4955 11.8139 11.8139 12.0397 12.0397 14.4429 14.4429 14.5218 14.5218 k = 0.4477 0.4477 0.4477 ( 3789 PWs) bands (ev): -38.0253 -38.0253 2.3621 2.3621 2.3638 2.3638 2.6803 2.6803 4.3036 4.3036 4.3136 4.3136 10.7030 10.7030 11.8434 11.8434 12.0755 12.0755 14.3882 14.3882 14.4260 14.4260 k = 0.4535 0.4535 0.4535 ( 3798 PWs) bands (ev): -38.0252 -38.0252 2.3545 2.3545 2.3559 2.3559 2.6717 2.6717 4.3186 4.3186 4.3265 4.3265 10.9062 10.9062 11.8747 11.8747 12.1108 12.1108 14.3230 14.3230 14.3368 14.3368 k = 0.4593 0.4593 0.4593 ( 3798 PWs) bands (ev): -38.0252 -38.0252 2.3478 2.3478 2.3488 2.3488 2.6641 2.6641 4.3319 4.3319 4.3380 4.3380 11.1022 11.1022 11.9087 11.9087 12.1451 12.1451 14.2550 14.2550 14.2575 14.2575 k = 0.4651 0.4651 0.4651 ( 3810 PWs) bands (ev): -38.0251 -38.0251 2.3419 2.3419 2.3427 2.3427 2.6574 2.6574 4.3436 4.3436 4.3480 4.3480 11.2863 11.2863 11.9473 11.9473 12.1776 12.1776 14.1812 14.1812 14.1964 14.1964 k = 0.4709 0.4709 0.4709 ( 3822 PWs) bands (ev): -38.0251 -38.0251 2.3369 2.3369 2.3374 2.3374 2.6518 2.6518 4.3535 4.3535 4.3566 4.3566 11.4513 11.4513 11.9941 11.9941 12.2074 12.2074 14.1165 14.1165 14.1413 14.1413 k = 0.4767 0.4767 0.4767 ( 3834 PWs) bands (ev): -38.0251 -38.0251 2.3328 2.3328 2.3331 2.3331 2.6472 2.6472 4.3616 4.3616 4.3636 4.3636 11.5870 11.5870 12.0539 12.0539 12.2337 12.2337 14.0616 14.0616 14.0924 14.0924 k = 0.4826 0.4826 0.4826 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3296 2.3296 2.3298 2.3298 2.6436 2.6436 4.3680 4.3680 4.3691 4.3691 11.6850 11.6850 12.1276 12.1276 12.2554 12.2554 14.0176 14.0176 14.0484 14.0484 k = 0.4884 0.4884 0.4884 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3273 2.3273 2.3274 2.3274 2.6410 2.6410 4.3726 4.3726 4.3731 4.3731 11.7459 11.7459 12.2043 12.2043 12.2717 12.2717 13.9854 13.9854 14.0075 14.0075 k = 0.4942 0.4942 0.4942 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3259 2.3259 2.3259 2.3259 2.6395 2.6395 4.3753 4.3753 4.3754 4.3754 11.7776 11.7776 12.2631 12.2631 12.2818 12.2818 13.9657 13.9657 13.9732 13.9732 k = 0.5000 0.5000 0.5000 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3254 2.3254 2.3254 2.3254 2.6390 2.6390 4.3762 4.3762 4.3762 4.3762 11.7874 11.7874 12.2853 12.2853 12.2853 12.2853 13.9591 13.9591 13.9591 13.9591 k = 0.5000 0.5000 0.5000 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3254 2.3254 2.3254 2.3254 2.6390 2.6390 4.3762 4.3762 4.3762 4.3762 11.7874 11.7874 12.2853 12.2853 12.2853 12.2853 13.9591 13.9591 13.9591 13.9591 k = 0.4930 0.5000 0.4930 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3258 2.3258 2.3260 2.3260 2.6395 2.6395 4.3750 4.3750 4.3758 4.3758 11.7779 11.7779 12.2645 12.2645 12.2809 12.2809 13.9650 13.9650 13.9736 13.9736 k = 0.4859 0.5000 0.4859 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3268 2.3268 2.3278 2.3278 2.6410 2.6410 4.3713 4.3713 4.3745 4.3745 11.7480 11.7480 12.2058 12.2058 12.2703 12.2703 13.9776 13.9776 14.0149 14.0149 k = 0.4789 0.5000 0.4789 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3285 2.3285 2.3307 2.3307 2.6435 2.6435 4.3651 4.3651 4.3724 4.3724 11.6942 11.6942 12.1181 12.1181 12.2595 12.2595 13.9901 13.9901 14.0767 14.0767 k = 0.4718 0.5000 0.4718 ( 3840 PWs) bands (ev): -38.0251 -38.0251 2.3309 2.3309 2.3347 2.3347 2.6470 2.6470 4.3565 4.3565 4.3694 4.3694 11.6140 11.6140 12.0114 12.0114 12.2548 12.2548 14.0011 14.0011 14.1495 14.1495 k = 0.4648 0.5000 0.4648 ( 3820 PWs) bands (ev): -38.0251 -38.0251 2.3339 2.3339 2.3398 2.3398 2.6516 2.6516 4.3455 4.3455 4.3656 4.3656 11.5077 11.5077 11.8937 11.8937 12.2597 12.2597 14.0115 14.0115 14.2209 14.2209 k = 0.4577 0.5000 0.4577 ( 3800 PWs) bands (ev): -38.0251 -38.0251 2.3376 2.3376 2.3461 2.3461 2.6572 2.6572 4.3322 4.3322 4.3608 4.3608 11.3791 11.3791 11.7704 11.7704 12.2752 12.2752 14.0223 14.0223 14.2819 14.2819 k = 0.4507 0.5000 0.4507 ( 3792 PWs) bands (ev): -38.0252 -38.0252 2.3420 2.3420 2.3534 2.3534 2.6638 2.6638 4.3167 4.3167 4.3552 4.3552 11.2333 11.2333 11.6440 11.6440 12.3005 12.3005 14.0341 14.0341 14.3312 14.3312 k = 0.4437 0.5000 0.4437 ( 3792 PWs) bands (ev): -38.0252 -38.0252 2.3470 2.3470 2.3617 2.3617 2.6714 2.6714 4.2990 4.2990 4.3487 4.3487 11.0756 11.0756 11.5158 11.5158 12.3346 12.3346 14.0471 14.0471 14.3717 14.3717 k = 0.4366 0.5000 0.4366 ( 3800 PWs) bands (ev): -38.0253 -38.0253 2.3527 2.3527 2.3710 2.3710 2.6801 2.6801 4.2792 4.2792 4.3413 4.3413 10.9099 10.9099 11.3864 11.3864 12.3765 12.3765 14.0616 14.0616 14.4063 14.4063 k = 0.4296 0.5000 0.4296 ( 3800 PWs) bands (ev): -38.0254 -38.0254 2.3590 2.3590 2.3813 2.3813 2.6898 2.6898 4.2576 4.2576 4.3329 4.3329 10.7393 10.7393 11.2562 11.2562 12.4253 12.4253 14.0776 14.0776 14.4370 14.4370 k = 0.4225 0.5000 0.4225 ( 3792 PWs) bands (ev): -38.0255 -38.0255 2.3659 2.3659 2.3924 2.3924 2.7005 2.7005 4.2341 4.2341 4.3236 4.3236 10.5662 10.5662 11.1256 11.1256 12.4806 12.4806 14.0951 14.0951 14.4655 14.4655 k = 0.4155 0.5000 0.4155 ( 3796 PWs) bands (ev): -38.0256 -38.0256 2.3734 2.3734 2.4044 2.4044 2.7123 2.7123 4.2088 4.2088 4.3134 4.3134 10.3921 10.3921 10.9948 10.9948 12.5418 12.5418 14.1143 14.1143 14.4928 14.4928 k = 0.4085 0.5000 0.4085 ( 3800 PWs) bands (ev): -38.0257 -38.0257 2.3815 2.3815 2.4172 2.4172 2.7251 2.7251 4.1820 4.1820 4.3021 4.3021 10.2182 10.2182 10.8643 10.8643 12.6086 12.6086 14.1352 14.1352 14.5198 14.5198 k = 0.4014 0.5000 0.4014 ( 3792 PWs) bands (ev): -38.0258 -38.0258 2.3901 2.3901 2.4307 2.4307 2.7390 2.7390 4.1537 4.1537 4.2899 4.2899 10.0452 10.0452 10.7342 10.7342 12.6808 12.6808 14.1577 14.1577 14.5470 14.5470 k = 0.3944 0.5000 0.3944 ( 3794 PWs) bands (ev): -38.0259 -38.0259 2.3994 2.3994 2.4449 2.4449 2.7538 2.7538 4.1241 4.1241 4.2766 4.2766 9.8740 9.8740 10.6049 10.6049 12.7580 12.7580 14.1820 14.1820 14.5747 14.5747 k = 0.3873 0.5000 0.3873 ( 3794 PWs) bands (ev): -38.0260 -38.0260 2.4091 2.4091 2.4596 2.4596 2.7697 2.7697 4.0933 4.0933 4.2623 4.2623 9.7050 9.7050 10.4764 10.4764 12.8399 12.8399 14.2081 14.2081 14.6034 14.6034 k = 0.3803 0.5000 0.3803 ( 3790 PWs) bands (ev): -38.0262 -38.0262 2.4194 2.4194 2.4750 2.4750 2.7866 2.7866 4.0614 4.0614 4.2470 4.2470 9.5386 9.5386 10.3489 10.3489 12.9266 12.9266 14.2359 14.2359 14.6333 14.6333 k = 0.3732 0.5000 0.3732 ( 3782 PWs) bands (ev): -38.0263 -38.0263 2.4302 2.4302 2.4908 2.4908 2.8044 2.8044 4.0286 4.0286 4.2305 4.2305 9.3751 9.3751 10.2226 10.2226 13.0176 13.0176 14.2655 14.2655 14.6646 14.6646 k = 0.3662 0.5000 0.3662 ( 3782 PWs) bands (ev): -38.0264 -38.0264 2.4415 2.4415 2.5070 2.5070 2.8232 2.8232 3.9949 3.9949 4.2129 4.2129 9.2150 9.2150 10.0975 10.0975 13.1128 13.1128 14.2970 14.2970 14.6975 14.6975 k = 0.3592 0.5000 0.3592 ( 3790 PWs) bands (ev): -38.0266 -38.0266 2.4532 2.4532 2.5236 2.5236 2.8428 2.8428 3.9606 3.9606 4.1942 4.1942 9.0583 9.0583 9.9739 9.9739 13.2122 13.2122 14.3304 14.3304 14.7321 14.7321 k = 0.3521 0.5000 0.3521 ( 3790 PWs) bands (ev): -38.0267 -38.0267 2.4654 2.4654 2.5404 2.5404 2.8633 2.8633 3.9257 3.9257 4.1744 4.1744 8.9053 8.9053 9.8517 9.8517 13.3154 13.3154 14.3656 14.3656 14.7685 14.7685 k = 0.3451 0.5000 0.3451 ( 3782 PWs) bands (ev): -38.0269 -38.0269 2.4780 2.4780 2.5575 2.5575 2.8845 2.8845 3.8904 3.8904 4.1534 4.1534 8.7563 8.7563 9.7310 9.7310 13.4223 13.4223 14.4028 14.4028 14.8069 14.8069 k = 0.3380 0.5000 0.3380 ( 3786 PWs) bands (ev): -38.0271 -38.0271 2.4910 2.4910 2.5748 2.5748 2.9064 2.9064 3.8549 3.8549 4.1313 4.1313 8.6113 8.6113 9.6119 9.6119 13.5329 13.5329 14.4420 14.4420 14.8473 14.8473 k = 0.3310 0.5000 0.3310 ( 3794 PWs) bands (ev): -38.0272 -38.0272 2.5044 2.5044 2.5922 2.5922 2.9290 2.9290 3.8191 3.8191 4.1081 4.1081 8.4705 8.4705 9.4944 9.4944 13.6468 13.6468 14.4831 14.4831 14.8900 14.8900 k = 0.3239 0.5000 0.3239 ( 3782 PWs) bands (ev): -38.0274 -38.0274 2.5181 2.5181 2.6097 2.6097 2.9520 2.9520 3.7833 3.7833 4.0837 4.0837 8.3340 8.3340 9.3787 9.3787 13.7641 13.7641 14.5262 14.5262 14.9349 14.9349 k = 0.3169 0.5000 0.3169 ( 3778 PWs) bands (ev): -38.0276 -38.0276 2.5321 2.5321 2.6271 2.6271 2.9754 2.9754 3.7477 3.7477 4.0583 4.0583 8.2020 8.2020 9.2646 9.2646 13.8845 13.8845 14.5715 14.5715 14.9823 14.9823 k = 0.3099 0.5000 0.3099 ( 3788 PWs) bands (ev): -38.0278 -38.0278 2.5464 2.5464 2.6445 2.6445 2.9991 2.9991 3.7122 3.7122 4.0319 4.0319 8.0746 8.0746 9.1523 9.1523 14.0078 14.0078 14.6188 14.6188 15.0321 15.0321 k = 0.3028 0.5000 0.3028 ( 3784 PWs) bands (ev): -38.0280 -38.0280 2.5609 2.5609 2.6617 2.6617 3.0228 3.0228 3.6771 3.6771 4.0046 4.0046 7.9518 7.9518 9.0419 9.0419 14.1341 14.1341 14.6682 14.6682 15.0845 15.0845 k = 0.2958 0.5000 0.2958 ( 3784 PWs) bands (ev): -38.0281 -38.0281 2.5757 2.5757 2.6786 2.6786 3.0465 3.0465 3.6424 3.6424 3.9764 3.9764 7.8336 7.8336 8.9332 8.9332 14.2630 14.2630 14.7198 14.7198 15.1395 15.1395 k = 0.2887 0.5000 0.2887 ( 3792 PWs) bands (ev): -38.0283 -38.0283 2.5906 2.5906 2.6953 2.6953 3.0700 3.0700 3.6084 3.6084 3.9477 3.9477 7.7203 7.7203 8.8264 8.8264 14.3945 14.3945 14.7737 14.7737 15.1973 15.1973 k = 0.2817 0.5000 0.2817 ( 3788 PWs) bands (ev): -38.0285 -38.0285 2.6056 2.6056 2.7116 2.7116 3.0929 3.0929 3.5751 3.5751 3.9185 3.9185 7.6117 7.6117 8.7214 8.7214 14.5283 14.5283 14.8298 14.8298 15.2580 15.2580 k = 0.2746 0.5000 0.2746 ( 3790 PWs) bands (ev): -38.0287 -38.0287 2.6207 2.6207 2.7273 2.7273 3.1151 3.1151 3.5426 3.5426 3.8891 3.8891 7.5079 7.5079 8.6184 8.6184 14.6643 14.6643 14.8884 14.8884 15.3217 15.3217 k = 0.2676 0.5000 0.2676 ( 3790 PWs) bands (ev): -38.0289 -38.0289 2.6357 2.6357 2.7425 2.7425 3.1363 3.1363 3.5112 3.5112 3.8599 3.8599 7.4089 7.4089 8.5173 8.5173 14.8019 14.8019 14.9498 14.9498 15.3884 15.3884 k = 0.2606 0.5000 0.2606 ( 3790 PWs) bands (ev): -38.0291 -38.0291 2.6507 2.6507 2.7568 2.7568 3.1561 3.1561 3.4809 3.4809 3.8312 3.8312 7.3147 7.3147 8.4181 8.4181 14.9398 14.9398 15.0152 15.0152 15.4583 15.4583 k = 0.2535 0.5000 0.2535 ( 3808 PWs) bands (ev): -38.0293 -38.0293 2.6655 2.6655 2.7702 2.7702 3.1741 3.1741 3.4517 3.4517 3.8038 3.8038 7.2252 7.2252 8.3209 8.3209 15.0612 15.0612 15.1013 15.1013 15.5316 15.5316 k = 0.2465 0.5000 0.2465 ( 3808 PWs) bands (ev): -38.0295 -38.0295 2.6799 2.6799 2.7825 2.7825 3.1900 3.1900 3.4238 3.4238 3.7781 3.7781 7.1405 7.1405 8.2256 8.2256 15.1388 15.1388 15.2351 15.2351 15.6084 15.6084 k = 0.2394 0.5000 0.2394 ( 3798 PWs) bands (ev): -38.0297 -38.0297 2.6940 2.6940 2.7935 2.7935 3.2034 3.2034 3.3972 3.3972 3.7549 3.7549 7.0603 7.0603 8.1324 8.1324 15.2105 15.2105 15.3785 15.3785 15.6890 15.6890 k = 0.2324 0.5000 0.2324 ( 3798 PWs) bands (ev): -38.0299 -38.0299 2.7074 2.7074 2.8029 2.8029 3.2140 3.2140 3.3717 3.3717 3.7350 3.7350 6.9847 6.9847 8.0412 8.0412 15.2837 15.2837 15.5236 15.5236 15.7738 15.7738 k = 0.2254 0.5000 0.2254 ( 3798 PWs) bands (ev): -38.0301 -38.0301 2.7200 2.7200 2.8107 2.8107 3.2218 3.2218 3.3470 3.3470 3.7191 3.7191 6.9136 6.9136 7.9521 7.9521 15.3590 15.3590 15.6688 15.6688 15.8639 15.8639 k = 0.2183 0.5000 0.2183 ( 3794 PWs) bands (ev): -38.0303 -38.0303 2.7315 2.7315 2.8166 2.8166 3.2270 3.2270 3.3231 3.3231 3.7078 3.7078 6.8467 6.8467 7.8650 7.8650 15.4368 15.4368 15.8119 15.8119 15.9609 15.9609 k = 0.2113 0.5000 0.2113 ( 3790 PWs) bands (ev): -38.0305 -38.0305 2.7415 2.7415 2.8205 2.8205 3.2299 3.2299 3.2999 3.2999 3.7012 3.7012 6.7841 6.7841 7.7800 7.7800 15.5171 15.5171 15.9490 15.9490 16.0688 16.0688 k = 0.2042 0.5000 0.2042 ( 3778 PWs) bands (ev): -38.0306 -38.0306 2.7496 2.7496 2.8224 2.8224 3.2307 3.2307 3.2777 3.2777 3.6993 3.6993 6.7255 6.7255 7.6972 7.6972 15.5999 15.5999 16.0751 16.0751 16.1925 16.1925 k = 0.1972 0.5000 0.1972 ( 3782 PWs) bands (ev): -38.0308 -38.0308 2.7553 2.7553 2.8224 2.8224 3.2279 3.2279 3.2590 3.2590 3.7017 3.7017 6.6707 6.6707 7.6165 7.6165 15.6854 15.6854 16.1908 16.1908 16.3310 16.3310 k = 0.1901 0.5000 0.1901 ( 3782 PWs) bands (ev): -38.0310 -38.0310 2.7581 2.7581 2.8204 2.8204 3.2170 3.2170 3.2496 3.2496 3.7078 3.7078 6.6198 6.6198 7.5380 7.5380 15.7736 15.7736 16.3022 16.3022 16.4783 16.4783 k = 0.1831 0.5000 0.1831 ( 3782 PWs) bands (ev): -38.0312 -38.0312 2.7573 2.7573 2.8167 2.8167 3.1998 3.1998 3.2488 3.2488 3.7167 3.7167 6.5724 6.5724 7.4617 7.4617 15.8645 15.8645 16.4134 16.4134 16.6302 16.6302 k = 0.1761 0.5000 0.1761 ( 3778 PWs) bands (ev): -38.0313 -38.0313 2.7530 2.7530 2.8110 2.8110 3.1822 3.1822 3.2517 3.2517 3.7279 3.7279 6.5284 6.5284 7.3876 7.3876 15.9581 15.9581 16.5262 16.5262 16.7845 16.7845 k = 0.1690 0.5000 0.1690 ( 3768 PWs) bands (ev): -38.0315 -38.0315 2.7449 2.7449 2.8033 2.8033 3.1670 3.1670 3.2566 3.2566 3.7408 3.7408 6.4877 6.4877 7.3158 7.3158 16.0546 16.0546 16.6417 16.6417 16.9402 16.9402 k = 0.1620 0.5000 0.1620 ( 3768 PWs) bands (ev): -38.0317 -38.0317 2.7336 2.7336 2.7931 2.7931 3.1550 3.1550 3.2630 3.2630 3.7548 3.7548 6.4500 6.4500 7.2464 7.2464 16.1539 16.1539 16.7602 16.7602 17.0967 17.0967 k = 0.1549 0.5000 0.1549 ( 3780 PWs) bands (ev): -38.0318 -38.0318 2.7191 2.7191 2.7806 2.7806 3.1468 3.1468 3.2706 3.2706 3.7695 3.7695 6.4153 6.4153 7.1793 7.1793 16.2560 16.2560 16.8818 16.8818 17.2536 17.2536 k = 0.1479 0.5000 0.1479 ( 3784 PWs) bands (ev): -38.0320 -38.0320 2.7019 2.7019 2.7661 2.7661 3.1423 3.1423 3.2792 3.2792 3.7846 3.7846 6.3833 6.3833 7.1146 7.1146 16.3610 16.3610 17.0067 17.0067 17.4105 17.4105 k = 0.1408 0.5000 0.1408 ( 3776 PWs) bands (ev): -38.0321 -38.0321 2.6821 2.6821 2.7504 2.7504 3.1411 3.1411 3.2885 3.2885 3.7998 3.7998 6.3539 6.3539 7.0523 7.0523 16.4690 16.4690 17.1348 17.1348 17.5671 17.5671 k = 0.1338 0.5000 0.1338 ( 3780 PWs) bands (ev): -38.0323 -38.0323 2.6601 2.6601 2.7342 2.7342 3.1427 3.1427 3.2984 3.2984 3.8149 3.8149 6.3270 6.3270 6.9926 6.9926 16.5799 16.5799 17.2661 17.2661 17.7231 17.7231 k = 0.1268 0.5000 0.1268 ( 3776 PWs) bands (ev): -38.0324 -38.0324 2.6362 2.6362 2.7180 2.7180 3.1466 3.1466 3.3087 3.3087 3.8298 3.8298 6.3024 6.3024 6.9353 6.9353 16.6937 16.6937 17.4006 17.4006 17.8782 17.8782 k = 0.1197 0.5000 0.1197 ( 3776 PWs) bands (ev): -38.0326 -38.0326 2.6110 2.6110 2.7022 2.7022 3.1521 3.1521 3.3192 3.3192 3.8442 3.8442 6.2799 6.2799 6.8807 6.8807 16.8106 16.8106 17.5381 17.5381 18.0320 18.0320 k = 0.1127 0.5000 0.1127 ( 3772 PWs) bands (ev): -38.0327 -38.0327 2.5851 2.5851 2.6869 2.6869 3.1587 3.1587 3.3298 3.3298 3.8582 3.8582 6.2594 6.2594 6.8287 6.8287 16.9305 16.9305 17.6784 17.6784 18.1842 18.1842 k = 0.1056 0.5000 0.1056 ( 3772 PWs) bands (ev): -38.0328 -38.0328 2.5588 2.5588 2.6724 2.6724 3.1662 3.1662 3.3404 3.3404 3.8715 3.8715 6.2409 6.2409 6.7795 6.7795 17.0535 17.0535 17.8213 17.8213 18.3342 18.3342 k = 0.0986 0.5000 0.0986 ( 3796 PWs) bands (ev): -38.0329 -38.0329 2.5328 2.5328 2.6586 2.6586 3.1741 3.1741 3.3509 3.3509 3.8842 3.8842 6.2241 6.2241 6.7330 6.7330 17.1795 17.1795 17.9664 17.9664 18.4817 18.4817 k = 0.0915 0.5000 0.0915 ( 3788 PWs) bands (ev): -38.0330 -38.0330 2.5075 2.5075 2.6457 2.6457 3.1822 3.1822 3.3611 3.3611 3.8961 3.8961 6.2090 6.2090 6.6893 6.6893 17.3086 17.3086 18.1134 18.1134 18.6258 18.6258 k = 0.0845 0.5000 0.0845 ( 3796 PWs) bands (ev): -38.0331 -38.0331 2.4830 2.4830 2.6335 2.6335 3.1903 3.1903 3.3709 3.3709 3.9073 3.9073 6.1954 6.1954 6.6486 6.6486 17.4408 17.4408 18.2618 18.2618 18.7655 18.7655 k = 0.0775 0.5000 0.0775 ( 3796 PWs) bands (ev): -38.0332 -38.0332 2.4598 2.4598 2.6223 2.6223 3.1981 3.1981 3.3803 3.3803 3.9177 3.9177 6.1833 6.1833 6.6108 6.6108 17.5761 17.5761 18.4107 18.4107 18.8963 18.8963 k = 0.0704 0.5000 0.0704 ( 3796 PWs) bands (ev): -38.0333 -38.0333 2.4381 2.4381 2.6119 2.6119 3.2057 3.2057 3.3892 3.3892 3.9272 3.9272 6.1726 6.1726 6.5760 6.5760 17.7145 17.7145 18.5592 18.5592 18.9835 18.9835 k = 0.0634 0.5000 0.0634 ( 3792 PWs) bands (ev): -38.0334 -38.0334 2.4179 2.4179 2.6024 2.6024 3.2128 3.2128 3.3975 3.3975 3.9359 3.9359 6.1632 6.1632 6.5443 6.5443 17.8560 17.8560 18.7060 18.7060 19.0206 19.0206 k = 0.0563 0.5000 0.0563 ( 3794 PWs) bands (ev): -38.0335 -38.0335 2.3996 2.3996 2.5939 2.5939 3.2193 3.2193 3.4052 3.4052 3.9437 3.9437 6.1549 6.1549 6.5157 6.5157 18.0006 18.0006 18.8492 18.8492 19.0490 19.0490 k = 0.0493 0.5000 0.0493 ( 3804 PWs) bands (ev): -38.0335 -38.0335 2.3831 2.3831 2.5864 2.5864 3.2252 3.2252 3.4121 3.4121 3.9506 3.9506 6.1478 6.1478 6.4903 6.4903 18.1481 18.1481 18.9849 18.9849 19.0756 19.0756 k = 0.0423 0.5000 0.0423 ( 3796 PWs) bands (ev): -38.0336 -38.0336 2.3687 2.3687 2.5798 2.5798 3.2305 3.2305 3.4182 3.4182 3.9567 3.9567 6.1418 6.1418 6.4682 6.4682 18.2986 18.2986 19.0806 19.0806 19.1309 19.1309 k = 0.0352 0.5000 0.0352 ( 3788 PWs) bands (ev): -38.0336 -38.0336 2.3563 2.3563 2.5742 2.5742 3.2350 3.2350 3.4235 3.4235 3.9618 3.9618 6.1367 6.1367 6.4494 6.4494 18.4518 18.4518 19.1059 19.1059 19.2416 19.2416 k = 0.0282 0.5000 0.0282 ( 3784 PWs) bands (ev): -38.0337 -38.0337 2.3461 2.3461 2.5696 2.5696 3.2388 3.2388 3.4279 3.4279 3.9659 3.9659 6.1327 6.1327 6.4339 6.4339 18.6073 18.6073 19.1218 19.1218 19.3427 19.3427 k = 0.0211 0.5000 0.0211 ( 3792 PWs) bands (ev): -38.0337 -38.0337 2.3381 2.3381 2.5660 2.5660 3.2417 3.2417 3.4314 3.4314 3.9692 3.9692 6.1296 6.1296 6.4219 6.4219 18.7643 18.7643 19.1339 19.1339 19.4251 19.4251 k = 0.0141 0.5000 0.0141 ( 3800 PWs) bands (ev): -38.0337 -38.0337 2.3324 2.3324 2.5635 2.5635 3.2438 3.2438 3.4339 3.4339 3.9715 3.9715 6.1274 6.1274 6.4132 6.4132 18.9200 18.9200 19.1429 19.1429 19.4855 19.4855 k = 0.0070 0.5000 0.0070 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3289 2.3289 2.5619 2.5619 3.2451 3.2451 3.4354 3.4354 3.9729 3.9729 6.1261 6.1261 6.4080 6.4080 19.0634 19.0634 19.1507 19.1507 19.5128 19.5128 k = 0.0000 0.5000-0.0000 ( 3804 PWs) bands (ev): -38.0337 -38.0337 2.3278 2.3278 2.5614 2.5614 3.2455 3.2455 3.4359 3.4359 3.9734 3.9734 6.1257 6.1257 6.4063 6.4063 19.1285 19.1285 19.1686 19.1686 19.4281 19.4281 k = 0.5000 0.5000-0.0000 ( 3836 PWs) bands (ev): -38.0295 -38.0295 2.3749 2.3749 2.7179 2.7179 3.4442 3.4442 3.5585 3.5585 4.3680 4.3680 7.7831 7.7831 7.9799 7.9799 10.1518 10.1518 14.4064 14.4064 19.5274 19.5274 k = 0.5000 0.5000 0.0100 ( 3780 PWs) bands (ev): -38.0294 -38.0294 2.3749 2.3749 2.7189 2.7189 3.4432 3.4432 3.5571 3.5571 4.3680 4.3680 7.7860 7.7860 7.9829 7.9829 10.1525 10.1525 14.4060 14.4060 19.5250 19.5250 k = 0.5000 0.5000 0.0200 ( 3780 PWs) bands (ev): -38.0294 -38.0294 2.3749 2.3749 2.7217 2.7217 3.4403 3.4403 3.5532 3.5532 4.3679 4.3679 7.7947 7.7947 7.9917 7.9917 10.1548 10.1548 14.4048 14.4048 19.5177 19.5177 k = 0.5000 0.5000 0.0300 ( 3780 PWs) bands (ev): -38.0294 -38.0294 2.3750 2.3750 2.7263 2.7263 3.4356 3.4356 3.5466 3.5466 4.3677 4.3677 7.8090 7.8090 8.0065 8.0065 10.1586 10.1586 14.4029 14.4029 19.5057 19.5057 k = 0.5000 0.5000 0.0400 ( 3780 PWs) bands (ev): -38.0294 -38.0294 2.3751 2.3751 2.7327 2.7327 3.4292 3.4292 3.5375 3.5375 4.3675 4.3675 7.8291 7.8291 8.0270 8.0270 10.1638 10.1638 14.4002 14.4002 19.4891 19.4891 k = 0.5000 0.5000 0.0500 ( 3780 PWs) bands (ev): -38.0293 -38.0293 2.3752 2.3752 2.7407 2.7407 3.4213 3.4213 3.5259 3.5259 4.3672 4.3672 7.8547 7.8547 8.0533 8.0533 10.1706 10.1706 14.3967 14.3967 19.4681 19.4681 k = 0.5000 0.5000 0.0600 ( 3780 PWs) bands (ev): -38.0293 -38.0293 2.3753 2.3753 2.7502 2.7502 3.4122 3.4122 3.5120 3.5120 4.3668 4.3668 7.8858 7.8858 8.0851 8.0851 10.1790 10.1790 14.3925 14.3925 19.4428 19.4428 k = 0.5000 0.5000 0.0700 ( 3788 PWs) bands (ev): -38.0292 -38.0292 2.3754 2.3754 2.7609 2.7609 3.4020 3.4020 3.4959 3.4959 4.3665 4.3665 7.9222 7.9222 8.1224 8.1224 10.1889 10.1889 14.3876 14.3876 19.4135 19.4135 k = 0.5000 0.5000 0.0800 ( 3788 PWs) bands (ev): -38.0292 -38.0292 2.3756 2.3756 2.7726 2.7726 3.3913 3.3913 3.4776 3.4776 4.3661 4.3661 7.9639 7.9639 8.1650 8.1650 10.2004 10.2004 14.3819 14.3819 19.3806 19.3806 k = 0.5000 0.5000 0.0900 ( 3788 PWs) bands (ev): -38.0291 -38.0291 2.3757 2.3757 2.7848 2.7848 3.3804 3.3804 3.4574 3.4574 4.3658 4.3658 8.0106 8.0106 8.2128 8.2128 10.2135 10.2135 14.3756 14.3756 19.3443 19.3443 k = 0.5000 0.5000 0.1000 ( 3788 PWs) bands (ev): -38.0290 -38.0290 2.3759 2.3759 2.7973 2.7973 3.3700 3.3700 3.4354 3.4354 4.3655 4.3655 8.0622 8.0622 8.2655 8.2655 10.2282 10.2282 14.3686 14.3686 19.3050 19.3050 k = 0.5000 0.5000 0.1100 ( 3788 PWs) bands (ev): -38.0289 -38.0289 2.3760 2.3760 2.8093 2.8093 3.3606 3.3606 3.4118 3.4118 4.3652 4.3652 8.1185 8.1185 8.3231 8.3231 10.2446 10.2446 14.3609 14.3609 19.2629 19.2629 k = 0.5000 0.5000 0.1200 ( 3796 PWs) bands (ev): -38.0289 -38.0289 2.3761 2.3761 2.8203 2.8203 3.3530 3.3530 3.3867 3.3867 4.3649 4.3649 8.1793 8.1793 8.3852 8.3852 10.2627 10.2627 14.3527 14.3527 19.2184 19.2184 k = 0.5000 0.5000 0.1300 ( 3796 PWs) bands (ev): -38.0288 -38.0288 2.3763 2.3763 2.8297 2.8297 3.3480 3.3480 3.3604 3.3604 4.3647 4.3647 8.2446 8.2446 8.4518 8.4518 10.2826 10.2826 14.3438 14.3438 19.1719 19.1719 k = 0.5000 0.5000 0.1400 ( 3796 PWs) bands (ev): -38.0286 -38.0286 2.3764 2.3764 2.8365 2.8365 3.3329 3.3329 3.3463 3.3463 4.3646 4.3646 8.3140 8.3140 8.5227 8.5227 10.3042 10.3042 14.3344 14.3344 19.1237 19.1237 k = 0.5000 0.5000 0.1500 ( 3780 PWs) bands (ev): -38.0285 -38.0285 2.3765 2.3765 2.8403 2.8403 3.3046 3.3046 3.3488 3.3488 4.3645 4.3645 8.3874 8.3874 8.5977 8.5977 10.3276 10.3276 14.3245 14.3245 19.0740 19.0740 k = 0.5000 0.5000 0.1600 ( 3780 PWs) bands (ev): -38.0284 -38.0284 2.3765 2.3765 2.8404 2.8404 3.2754 3.2754 3.3561 3.3561 4.3645 4.3645 8.4648 8.4648 8.6766 8.6766 10.3530 10.3530 14.3141 14.3141 19.0233 19.0233 k = 0.5000 0.5000 0.1700 ( 3780 PWs) bands (ev): -38.0283 -38.0283 2.3765 2.3765 2.8366 2.8366 3.2457 3.2457 3.3683 3.3683 4.3645 4.3645 8.5458 8.5458 8.7592 8.7592 10.3802 10.3802 14.3032 14.3032 18.9717 18.9717 k = 0.5000 0.5000 0.1800 ( 3780 PWs) bands (ev): -38.0281 -38.0281 2.3765 2.3765 2.8289 2.8289 3.2156 3.2156 3.3856 3.3856 4.3646 4.3646 8.6303 8.6303 8.8454 8.8454 10.4094 10.4094 14.2920 14.2920 18.9197 18.9197 k = 0.5000 0.5000 0.1900 ( 3788 PWs) bands (ev): -38.0280 -38.0280 2.3764 2.3764 2.8176 2.8176 3.1853 3.1853 3.4076 3.4076 4.3647 4.3647 8.7182 8.7182 8.9351 8.9351 10.4407 10.4407 14.2804 14.2804 18.8673 18.8673 k = 0.5000 0.5000 0.2000 ( 3788 PWs) bands (ev): -38.0279 -38.0279 2.3762 2.3762 2.8032 2.8032 3.1548 3.1548 3.4340 3.4340 4.3649 4.3649 8.8094 8.8094 9.0280 9.0280 10.4740 10.4740 14.2684 14.2684 18.8149 18.8150 k = 0.5000 0.5000 0.2100 ( 3788 PWs) bands (ev): -38.0278 -38.0278 2.3759 2.3759 2.7861 2.7861 3.1244 3.1244 3.4643 3.4643 4.3652 4.3652 8.9036 8.9036 9.1241 9.1241 10.5095 10.5095 14.2562 14.2562 18.6247 18.6247 k = 0.5000 0.5000 0.2200 ( 3780 PWs) bands (ev): -38.0276 -38.0276 2.3756 2.3756 2.7668 2.7668 3.0941 3.0941 3.4978 3.4978 4.3655 4.3655 9.0007 9.0007 9.2232 9.2232 10.5473 10.5473 14.2438 14.2438 18.4156 18.4156 k = 0.5000 0.5000 0.2300 ( 3780 PWs) bands (ev): -38.0275 -38.0275 2.3751 2.3751 2.7460 2.7460 3.0641 3.0641 3.5340 3.5340 4.3659 4.3659 9.1007 9.1007 9.3252 9.3252 10.5873 10.5873 14.2312 14.2312 18.2078 18.2078 k = 0.5000 0.5000 0.2400 ( 3780 PWs) bands (ev): -38.0273 -38.0273 2.3746 2.3746 2.7239 2.7239 3.0346 3.0346 3.5725 3.5725 4.3662 4.3662 9.2032 9.2032 9.4299 9.4299 10.6296 10.6296 14.2185 14.2185 18.0012 18.0012 k = 0.5000 0.5000 0.2500 ( 3772 PWs) bands (ev): -38.0272 -38.0272 2.3739 2.3739 2.7010 2.7010 3.0056 3.0056 3.6128 3.6128 4.3667 4.3667 9.3084 9.3084 9.5373 9.5373 10.6744 10.6744 14.2057 14.2057 17.7960 17.7960 k = 0.5000 0.5000 0.2600 ( 3776 PWs) bands (ev): -38.0270 -38.0270 2.3730 2.3730 2.6775 2.6775 2.9773 2.9773 3.6545 3.6545 4.3671 4.3671 9.4158 9.4158 9.6472 9.6472 10.7217 10.7217 14.1929 14.1929 17.5925 17.5925 k = 0.5000 0.5000 0.2700 ( 3784 PWs) bands (ev): -38.0269 -38.0269 2.3720 2.3720 2.6539 2.6539 2.9497 2.9497 3.6973 3.6973 4.3676 4.3676 9.5255 9.5255 9.7595 9.7595 10.7715 10.7715 14.1801 14.1801 17.3906 17.3906 k = 0.5000 0.5000 0.2800 ( 3784 PWs) bands (ev): -38.0268 -38.0268 2.3709 2.3709 2.6301 2.6301 2.9230 2.9230 3.7408 3.7408 4.3681 4.3681 9.6373 9.6373 9.8740 9.8740 10.8239 10.8239 14.1673 14.1673 17.1907 17.1907 k = 0.5000 0.5000 0.2900 ( 3780 PWs) bands (ev): -38.0266 -38.0266 2.3696 2.3696 2.6066 2.6066 2.8972 2.8972 3.7846 3.7846 4.3686 4.3686 9.7511 9.7511 9.9908 9.9908 10.8789 10.8789 14.1547 14.1547 16.9927 16.9927 k = 0.5000 0.5000 0.3000 ( 3788 PWs) bands (ev): -38.0265 -38.0265 2.3680 2.3680 2.5834 2.5834 2.8725 2.8725 3.8286 3.8286 4.3692 4.3692 9.8665 9.8665 10.1095 10.1095 10.9366 10.9366 14.1423 14.1423 16.7969 16.7969 k = 0.5000 0.5000 0.3100 ( 3784 PWs) bands (ev): -38.0264 -38.0264 2.3663 2.3663 2.5607 2.5607 2.8488 2.8488 3.8724 3.8724 4.3697 4.3697 9.9836 9.9836 10.2302 10.2302 10.9970 10.9970 14.1301 14.1301 16.6033 16.6033 k = 0.5000 0.5000 0.3200 ( 3784 PWs) bands (ev): -38.0262 -38.0262 2.3645 2.3645 2.5386 2.5386 2.8263 2.8263 3.9158 3.9158 4.3703 4.3703 10.1021 10.1021 10.3527 10.3527 11.0601 11.0601 14.1182 14.1182 16.4121 16.4121 k = 0.5000 0.5000 0.3300 ( 3776 PWs) bands (ev): -38.0261 -38.0261 2.3624 2.3624 2.5173 2.5173 2.8051 2.8051 3.9584 3.9584 4.3708 4.3708 10.2217 10.2217 10.4768 10.4768 11.1260 11.1260 14.1066 14.1066 16.2235 16.2235 k = 0.5000 0.5000 0.3400 ( 3784 PWs) bands (ev): -38.0260 -38.0260 2.3601 2.3601 2.4967 2.4967 2.7851 2.7851 4.0002 4.0002 4.3713 4.3713 10.3422 10.3422 10.6023 10.6023 11.1945 11.1945 14.0953 14.0953 16.0377 16.0377 k = 0.5000 0.5000 0.3500 ( 3784 PWs) bands (ev): -38.0259 -38.0259 2.3576 2.3576 2.4771 2.4771 2.7664 2.7664 4.0407 4.0407 4.3718 4.3718 10.4633 10.4633 10.7291 10.7291 11.2656 11.2656 14.0845 14.0845 15.8549 15.8549 k = 0.5000 0.5000 0.3600 ( 3788 PWs) bands (ev): -38.0258 -38.0258 2.3550 2.3550 2.4584 2.4584 2.7490 2.7490 4.0798 4.0798 4.3723 4.3723 10.5846 10.5846 10.8570 10.8570 11.3393 11.3393 14.0741 14.0741 15.6753 15.6753 k = 0.5000 0.5000 0.3700 ( 3788 PWs) bands (ev): -38.0257 -38.0257 2.3523 2.3523 2.4408 2.4408 2.7330 2.7330 4.1173 4.1173 4.3728 4.3728 10.7057 10.7057 10.9857 10.9857 11.4153 11.4153 14.0642 14.0642 15.4992 15.4992 k = 0.5000 0.5000 0.3800 ( 3788 PWs) bands (ev): -38.0255 -38.0255 2.3495 2.3495 2.4242 2.4242 2.7183 2.7183 4.1529 4.1529 4.3733 4.3733 10.8261 10.8261 11.1148 11.1148 11.4935 11.4935 14.0548 14.0548 15.3270 15.3270 k = 0.5000 0.5000 0.3900 ( 3788 PWs) bands (ev): -38.0255 -38.0255 2.3465 2.3465 2.4089 2.4089 2.7050 2.7050 4.1865 4.1865 4.3737 4.3737 10.9451 10.9451 11.2440 11.2440 11.5737 11.5737 14.0459 14.0459 15.1591 15.1591 k = 0.5000 0.5000 0.4000 ( 3788 PWs) bands (ev): -38.0254 -38.0254 2.3436 2.3436 2.3947 2.3947 2.6930 2.6930 4.2178 4.2178 4.3741 4.3741 11.0618 11.0618 11.3727 11.3727 11.6554 11.6554 14.0376 14.0376 14.9960 14.9960 k = 0.5000 0.5000 0.4100 ( 3788 PWs) bands (ev): -38.0253 -38.0253 2.3408 2.3408 2.3818 2.3818 2.6823 2.6823 4.2467 4.2467 4.3745 4.3745 11.1753 11.1753 11.5002 11.5002 11.7381 11.7381 14.0298 14.0298 14.8386 14.8386 k = 0.5000 0.5000 0.4200 ( 3804 PWs) bands (ev): -38.0252 -38.0252 2.3380 2.3380 2.3701 2.3701 2.6729 2.6729 4.2731 4.2731 4.3749 4.3749 11.2845 11.2845 11.6257 11.6257 11.8213 11.8213 14.0225 14.0225 14.6875 14.6875 k = 0.5000 0.5000 0.4300 ( 3796 PWs) bands (ev): -38.0252 -38.0252 2.3353 2.3353 2.3597 2.3597 2.6647 2.6647 4.2967 4.2967 4.3752 4.3752 11.3877 11.3877 11.7478 11.7478 11.9039 11.9039 14.0158 14.0158 14.5442 14.5442 k = 0.5000 0.5000 0.4400 ( 3808 PWs) bands (ev): -38.0251 -38.0251 2.3329 2.3329 2.3507 2.3507 2.6577 2.6577 4.3174 4.3174 4.3755 4.3755 11.4834 11.4834 11.8651 11.8651 11.9847 11.9847 14.0093 14.0093 14.4101 14.4101 k = 0.5000 0.5000 0.4500 ( 3824 PWs) bands (ev): -38.0251 -38.0251 2.3307 2.3307 2.3430 2.3430 2.6519 2.6519 4.3352 4.3352 4.3757 4.3757 11.5696 11.5696 11.9752 11.9752 12.0618 12.0618 14.0029 14.0029 14.2873 14.2873 k = 0.5000 0.5000 0.4600 ( 3832 PWs) bands (ev): -38.0251 -38.0251 2.3289 2.3289 2.3367 2.3367 2.6472 2.6472 4.3498 4.3498 4.3759 4.3759 11.6442 11.6442 12.0751 12.0751 12.1329 12.1329 13.9960 13.9960 14.1787 14.1787 k = 0.5000 0.5000 0.4700 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3274 2.3274 2.3318 2.3318 2.6436 2.6436 4.3613 4.3613 4.3760 4.3760 11.7050 11.7050 12.1608 12.1608 12.1947 12.1947 13.9876 13.9876 14.0876 14.0876 k = 0.5000 0.5000 0.4800 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3263 2.3263 2.3283 2.3283 2.6410 2.6410 4.3696 4.3696 4.3762 4.3762 11.7502 11.7502 12.2276 12.2276 12.2432 12.2432 13.9767 13.9767 14.0180 14.0180 k = 0.5000 0.5000 0.4900 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3257 2.3257 2.3262 2.3262 2.6395 2.6395 4.3746 4.3746 4.3762 4.3762 11.7780 11.7780 12.2705 12.2705 12.2744 12.2744 13.9647 13.9647 13.9741 13.9741 k = 0.5000 0.5000 0.5000 ( 3840 PWs) bands (ev): -38.0250 -38.0250 2.3254 2.3254 2.3254 2.3254 2.6390 2.6390 4.3762 4.3762 4.3762 4.3762 11.7874 11.7874 12.2853 12.2853 12.2853 12.2853 13.9591 13.9591 13.9591 13.9591 Writing output data file LiAg.save init_run : 0.13s CPU 0.23s WALL ( 1 calls) electrons : 49.28s CPU 50.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 49.28s CPU 50.36s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 384 calls) cegterg : 43.89s CPU 44.63s WALL ( 464 calls) Called by sum_band: Called by *egterg: h_psi : 28.22s CPU 28.77s WALL ( 7294 calls) s_psi : 0.62s CPU 0.63s WALL ( 7294 calls) g_psi : 0.07s CPU 0.09s WALL ( 6446 calls) cdiaghg : 15.35s CPU 15.70s WALL ( 6830 calls) cegterg:over : 1.22s CPU 1.28s WALL ( 6446 calls) cegterg:upda : 0.98s CPU 1.06s WALL ( 6446 calls) cegterg:last : 0.65s CPU 0.61s WALL ( 1184 calls) cdiaghg:chol : 0.86s CPU 0.84s WALL ( 6830 calls) cdiaghg:inve : 0.14s CPU 0.17s WALL ( 6830 calls) cdiaghg:para : 1.11s CPU 1.12s WALL ( 13660 calls) Called by h_psi: h_psi:vloc : 26.71s CPU 27.21s WALL ( 7294 calls) h_psi:vnl : 1.49s CPU 1.51s WALL ( 7294 calls) add_vuspsi : 0.76s CPU 0.75s WALL ( 7294 calls) General routines calbec : 0.70s CPU 0.75s WALL ( 7294 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 25.31s CPU 25.81s WALL ( 326592 calls) davcio : 0.10s CPU 0.14s WALL ( 768 calls) Parallel routines fft_scatter : 10.17s CPU 10.00s WALL ( 326607 calls) PWSCF : 0m58.03s CPU 1m 7.79s WALL This run was terminated on: 18:22:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=