Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:36 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: ./LiTl.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 1068 1068 167 Max 39 39 13 1071 1071 169 Sum 1369 1369 405 38497 38497 6043 bravais-lattice index = 14 lattice parameter (alat) = 6.4836 a.u. unit-cell volume = 272.5578 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 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)= 6.483650 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 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= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0108696 -0.0000000), wk = 0.0028249 k( 3) = ( 0.0000000 0.0217391 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0000000 0.0326087 -0.0000000), wk = 0.0028249 k( 5) = ( 0.0000000 0.0434783 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0000000 0.0543478 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0028249 k( 8) = ( 0.0000000 0.0760870 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0000000 0.0869565 -0.0000000), wk = 0.0028249 k( 10) = ( 0.0000000 0.0978261 -0.0000000), wk = 0.0028249 k( 11) = ( 0.0000000 0.1086957 -0.0000000), wk = 0.0028249 k( 12) = ( 0.0000000 0.1195652 -0.0000000), wk = 0.0028249 k( 13) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0028249 k( 14) = ( 0.0000000 0.1413043 -0.0000000), wk = 0.0028249 k( 15) = ( 0.0000000 0.1521739 -0.0000000), wk = 0.0028249 k( 16) = ( 0.0000000 0.1630435 -0.0000000), wk = 0.0028249 k( 17) = ( 0.0000000 0.1739130 -0.0000000), wk = 0.0028249 k( 18) = ( 0.0000000 0.1847826 -0.0000000), wk = 0.0028249 k( 19) = ( 0.0000000 0.1956522 -0.0000000), wk = 0.0028249 k( 20) = ( 0.0000000 0.2065217 -0.0000000), wk = 0.0028249 k( 21) = ( 0.0000000 0.2173913 -0.0000000), wk = 0.0028249 k( 22) = ( 0.0000000 0.2282609 -0.0000000), wk = 0.0028249 k( 23) = ( 0.0000000 0.2391304 -0.0000000), wk = 0.0028249 k( 24) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0028249 k( 25) = ( 0.0000000 0.2608696 -0.0000000), wk = 0.0028249 k( 26) = ( 0.0000000 0.2717391 -0.0000000), wk = 0.0028249 k( 27) = ( 0.0000000 0.2826087 -0.0000000), wk = 0.0028249 k( 28) = ( 0.0000000 0.2934783 -0.0000000), wk = 0.0028249 k( 29) = ( 0.0000000 0.3043478 -0.0000000), wk = 0.0028249 k( 30) = ( 0.0000000 0.3152174 -0.0000000), wk = 0.0028249 k( 31) = ( 0.0000000 0.3260870 -0.0000000), wk = 0.0028249 k( 32) = ( 0.0000000 0.3369565 -0.0000000), wk = 0.0028249 k( 33) = ( 0.0000000 0.3478261 -0.0000000), wk = 0.0028249 k( 34) = ( 0.0000000 0.3586956 -0.0000000), wk = 0.0028249 k( 35) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0028249 k( 36) = ( 0.0000000 0.3804348 -0.0000000), wk = 0.0028249 k( 37) = ( 0.0000000 0.3913044 -0.0000000), wk = 0.0028249 k( 38) = ( 0.0000000 0.4021739 -0.0000000), wk = 0.0028249 k( 39) = ( 0.0000000 0.4130435 -0.0000000), wk = 0.0028249 k( 40) = ( 0.0000000 0.4239130 -0.0000000), wk = 0.0028249 k( 41) = ( 0.0000000 0.4347826 -0.0000000), wk = 0.0028249 k( 42) = ( 0.0000000 0.4456522 -0.0000000), wk = 0.0028249 k( 43) = ( 0.0000000 0.4565217 -0.0000000), wk = 0.0028249 k( 44) = ( 0.0000000 0.4673913 -0.0000000), wk = 0.0028249 k( 45) = ( 0.0000000 0.4782609 -0.0000000), wk = 0.0028249 k( 46) = ( 0.0000000 0.4891304 -0.0000000), wk = 0.0028249 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 49) = ( 0.0108696 0.5000000 -0.0000000), wk = 0.0028249 k( 50) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0028249 k( 51) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0028249 k( 52) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0028249 k( 53) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0028249 k( 54) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0028249 k( 55) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0028249 k( 56) = ( 0.0869565 0.5000000 -0.0000000), wk = 0.0028249 k( 57) = ( 0.0978261 0.5000000 -0.0000000), wk = 0.0028249 k( 58) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0028249 k( 59) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0028249 k( 60) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0028249 k( 61) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0028249 k( 62) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0028249 k( 63) = ( 0.1630435 0.5000000 -0.0000000), wk = 0.0028249 k( 64) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0028249 k( 65) = ( 0.1847826 0.5000000 -0.0000000), wk = 0.0028249 k( 66) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0028249 k( 67) = ( 0.2065217 0.5000000 -0.0000000), wk = 0.0028249 k( 68) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0028249 k( 69) = ( 0.2282609 0.5000000 -0.0000000), wk = 0.0028249 k( 70) = ( 0.2391304 0.5000000 -0.0000000), wk = 0.0028249 k( 71) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0028249 k( 72) = ( 0.2608696 0.5000000 -0.0000000), wk = 0.0028249 k( 73) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0028249 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028249 k( 75) = ( 0.2934783 0.5000000 -0.0000000), wk = 0.0028249 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0028249 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028249 k( 78) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0028249 k( 79) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0028249 k( 80) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0028249 k( 81) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0028249 k( 82) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0028249 k( 83) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0028249 k( 84) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0028249 k( 85) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0028249 k( 86) = ( 0.4130435 0.5000000 -0.0000000), wk = 0.0028249 k( 87) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0028249 k( 88) = ( 0.4347826 0.5000000 -0.0000000), wk = 0.0028249 k( 89) = ( 0.4456522 0.5000000 -0.0000000), wk = 0.0028249 k( 90) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0028249 k( 91) = ( 0.4673913 0.5000000 -0.0000000), wk = 0.0028249 k( 92) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0028249 k( 93) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0028249 k( 94) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 95) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 96) = ( 0.4923077 0.4923077 -0.0000000), wk = 0.0028249 k( 97) = ( 0.4846154 0.4846154 -0.0000000), wk = 0.0028249 k( 98) = ( 0.4769231 0.4769231 -0.0000000), wk = 0.0028249 k( 99) = ( 0.4692308 0.4692308 -0.0000000), wk = 0.0028249 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0028249 k( 101) = ( 0.4538462 0.4538461 -0.0000000), wk = 0.0028249 k( 102) = ( 0.4461539 0.4461538 -0.0000000), wk = 0.0028249 k( 103) = ( 0.4384615 0.4384615 -0.0000000), wk = 0.0028249 k( 104) = ( 0.4307692 0.4307692 -0.0000000), wk = 0.0028249 k( 105) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0028249 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0028249 k( 107) = ( 0.4076923 0.4076923 -0.0000000), wk = 0.0028249 k( 108) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0028249 k( 109) = ( 0.3923077 0.3923077 -0.0000000), wk = 0.0028249 k( 110) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0028249 k( 111) = ( 0.3769231 0.3769231 -0.0000000), wk = 0.0028249 k( 112) = ( 0.3692308 0.3692308 -0.0000000), wk = 0.0028249 k( 113) = ( 0.3615385 0.3615385 -0.0000000), wk = 0.0028249 k( 114) = ( 0.3538462 0.3538461 -0.0000000), wk = 0.0028249 k( 115) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0028249 k( 116) = ( 0.3384615 0.3384615 -0.0000000), wk = 0.0028249 k( 117) = ( 0.3307692 0.3307692 -0.0000000), wk = 0.0028249 k( 118) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0028249 k( 119) = ( 0.3153846 0.3153846 -0.0000000), wk = 0.0028249 k( 120) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0028249 k( 121) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0028249 k( 122) = ( 0.2923077 0.2923077 -0.0000000), wk = 0.0028249 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0028249 k( 124) = ( 0.2769231 0.2769231 -0.0000000), wk = 0.0028249 k( 125) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0028249 k( 126) = ( 0.2615385 0.2615385 -0.0000000), wk = 0.0028249 k( 127) = ( 0.2538461 0.2538461 -0.0000000), wk = 0.0028249 k( 128) = ( 0.2461539 0.2461538 -0.0000000), wk = 0.0028249 k( 129) = ( 0.2384615 0.2384615 -0.0000000), wk = 0.0028249 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028249 k( 131) = ( 0.2230769 0.2230769 -0.0000000), wk = 0.0028249 k( 132) = ( 0.2153846 0.2153846 -0.0000000), wk = 0.0028249 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0028249 k( 134) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0028249 k( 135) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0028249 k( 136) = ( 0.1846154 0.1846154 -0.0000000), wk = 0.0028249 k( 137) = ( 0.1769231 0.1769231 -0.0000000), wk = 0.0028249 k( 138) = ( 0.1692308 0.1692308 -0.0000000), wk = 0.0028249 k( 139) = ( 0.1615385 0.1615385 -0.0000000), wk = 0.0028249 k( 140) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0028249 k( 141) = ( 0.1461539 0.1461538 -0.0000000), wk = 0.0028249 k( 142) = ( 0.1384615 0.1384615 -0.0000000), wk = 0.0028249 k( 143) = ( 0.1307692 0.1307692 -0.0000000), wk = 0.0028249 k( 144) = ( 0.1230769 0.1230769 -0.0000000), wk = 0.0028249 k( 145) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0028249 k( 146) = ( 0.1076923 0.1076923 -0.0000000), wk = 0.0028249 k( 147) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0028249 k( 148) = ( 0.0923077 0.0923077 -0.0000000), wk = 0.0028249 k( 149) = ( 0.0846154 0.0846154 -0.0000000), wk = 0.0028249 k( 150) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0028249 k( 151) = ( 0.0692308 0.0692308 -0.0000000), wk = 0.0028249 k( 152) = ( 0.0615385 0.0615385 -0.0000000), wk = 0.0028249 k( 153) = ( 0.0538462 0.0538461 -0.0000000), wk = 0.0028249 k( 154) = ( 0.0461539 0.0461538 -0.0000000), wk = 0.0028249 k( 155) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0028249 k( 156) = ( 0.0307692 0.0307692 -0.0000000), wk = 0.0028249 k( 157) = ( 0.0230769 0.0230769 -0.0000000), wk = 0.0028249 k( 158) = ( 0.0153846 0.0153846 -0.0000000), wk = 0.0028249 k( 159) = ( 0.0076923 0.0076923 -0.0000000), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0062500 0.0062500 0.0062500), wk = 0.0028249 k( 163) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0028249 k( 164) = ( 0.0187500 0.0187500 0.0187500), wk = 0.0028249 k( 165) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0028249 k( 166) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028249 k( 167) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0028249 k( 168) = ( 0.0437500 0.0437500 0.0437500), wk = 0.0028249 k( 169) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0028249 k( 170) = ( 0.0562500 0.0562500 0.0562500), wk = 0.0028249 k( 171) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028249 k( 172) = ( 0.0687500 0.0687500 0.0687500), wk = 0.0028249 k( 173) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0028249 k( 174) = ( 0.0812500 0.0812500 0.0812500), wk = 0.0028249 k( 175) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0028249 k( 176) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028249 k( 177) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028249 k( 178) = ( 0.1062500 0.1062500 0.1062500), wk = 0.0028249 k( 179) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0028249 k( 180) = ( 0.1187500 0.1187500 0.1187500), wk = 0.0028249 k( 181) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028249 k( 182) = ( 0.1312500 0.1312500 0.1312500), wk = 0.0028249 k( 183) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0028249 k( 184) = ( 0.1437500 0.1437500 0.1437500), wk = 0.0028249 k( 185) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0028249 k( 186) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028249 k( 187) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0028249 k( 188) = ( 0.1687500 0.1687500 0.1687500), wk = 0.0028249 k( 189) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0028249 k( 190) = ( 0.1812500 0.1812500 0.1812500), wk = 0.0028249 k( 191) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028249 k( 192) = ( 0.1937500 0.1937500 0.1937500), wk = 0.0028249 k( 193) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028249 k( 194) = ( 0.2062500 0.2062500 0.2062500), wk = 0.0028249 k( 195) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0028249 k( 196) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028249 k( 197) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0028249 k( 198) = ( 0.2312500 0.2312500 0.2312500), wk = 0.0028249 k( 199) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0028249 k( 200) = ( 0.2437500 0.2437500 0.2437500), wk = 0.0028249 k( 201) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 202) = ( 0.2562500 0.2562500 0.2562500), wk = 0.0028249 k( 203) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0028249 k( 204) = ( 0.2687500 0.2687500 0.2687500), wk = 0.0028249 k( 205) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0028249 k( 206) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028249 k( 207) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0028249 k( 208) = ( 0.2937500 0.2937500 0.2937500), wk = 0.0028249 k( 209) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028249 k( 210) = ( 0.3062500 0.3062500 0.3062500), wk = 0.0028249 k( 211) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028249 k( 212) = ( 0.3187500 0.3187500 0.3187500), wk = 0.0028249 k( 213) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0028249 k( 214) = ( 0.3312500 0.3312500 0.3312500), wk = 0.0028249 k( 215) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0028249 k( 216) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028249 k( 217) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0028249 k( 218) = ( 0.3562500 0.3562500 0.3562500), wk = 0.0028249 k( 219) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0028249 k( 220) = ( 0.3687500 0.3687500 0.3687500), wk = 0.0028249 k( 221) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028249 k( 222) = ( 0.3812500 0.3812500 0.3812500), wk = 0.0028249 k( 223) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0028249 k( 224) = ( 0.3937500 0.3937500 0.3937500), wk = 0.0028249 k( 225) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028249 k( 226) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028249 k( 227) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0028249 k( 228) = ( 0.4187500 0.4187500 0.4187500), wk = 0.0028249 k( 229) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0028249 k( 230) = ( 0.4312500 0.4312500 0.4312500), wk = 0.0028249 k( 231) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028249 k( 232) = ( 0.4437500 0.4437500 0.4437500), wk = 0.0028249 k( 233) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0028249 k( 234) = ( 0.4562500 0.4562500 0.4562500), wk = 0.0028249 k( 235) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0028249 k( 236) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028249 k( 237) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0028249 k( 238) = ( 0.4812500 0.4812500 0.4812500), wk = 0.0028249 k( 239) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0028249 k( 240) = ( 0.4937500 0.4937500 0.4937500), wk = 0.0028249 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 243) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028249 k( 244) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028249 k( 245) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028249 k( 246) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028249 k( 247) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028249 k( 248) = ( 0.4538462 0.5000000 0.4538461), wk = 0.0028249 k( 249) = ( 0.4461539 0.5000000 0.4461538), wk = 0.0028249 k( 250) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028249 k( 251) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028249 k( 252) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028249 k( 253) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028249 k( 254) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028249 k( 255) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028249 k( 256) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028249 k( 257) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028249 k( 258) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028249 k( 259) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028249 k( 260) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028249 k( 261) = ( 0.3538462 0.5000000 0.3538461), wk = 0.0028249 k( 262) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028249 k( 263) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028249 k( 264) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028249 k( 265) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028249 k( 266) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028249 k( 267) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028249 k( 268) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028249 k( 269) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028249 k( 270) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028249 k( 271) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028249 k( 272) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028249 k( 273) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028249 k( 274) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028249 k( 275) = ( 0.2461539 0.5000000 0.2461538), wk = 0.0028249 k( 276) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028249 k( 277) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028249 k( 278) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028249 k( 279) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028249 k( 280) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028249 k( 281) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028249 k( 282) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028249 k( 283) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028249 k( 284) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028249 k( 285) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028249 k( 286) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028249 k( 287) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028249 k( 288) = ( 0.1461539 0.5000000 0.1461538), wk = 0.0028249 k( 289) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028249 k( 290) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028249 k( 291) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028249 k( 292) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028249 k( 293) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028249 k( 294) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028249 k( 295) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028249 k( 296) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028249 k( 297) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028249 k( 298) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028249 k( 299) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028249 k( 300) = ( 0.0538462 0.5000000 0.0538461), wk = 0.0028249 k( 301) = ( 0.0461539 0.5000000 0.0461538), wk = 0.0028249 k( 302) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028249 k( 303) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028249 k( 304) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028249 k( 305) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028249 k( 306) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028249 k( 307) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 0.1086956), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028249 k( 330) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028249 k( 331) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028249 k( 332) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028249 k( 333) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028249 k( 334) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028249 k( 335) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028249 k( 336) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028249 k( 337) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028249 k( 338) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028249 k( 339) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028249 k( 340) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028249 k( 341) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028249 k( 342) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028249 k( 343) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028249 k( 344) = ( 0.5000000 0.5000000 0.3913043), wk = 0.0028249 k( 345) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028249 k( 346) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028249 k( 347) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028249 k( 348) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028249 k( 349) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028249 k( 350) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028249 k( 351) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028249 k( 352) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028249 k( 353) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028249 k( 354) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0108696 0.0000000), wk = 0.0028249 k( 3) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0028249 k( 4) = ( 0.0000000 0.0326087 0.0000000), wk = 0.0028249 k( 5) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0028249 k( 6) = ( 0.0000000 0.0543478 0.0000000), wk = 0.0028249 k( 7) = ( 0.0000000 0.0652174 0.0000000), wk = 0.0028249 k( 8) = ( 0.0000000 0.0760870 0.0000000), wk = 0.0028249 k( 9) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0028249 k( 10) = ( 0.0000000 0.0978261 0.0000000), wk = 0.0028249 k( 11) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0028249 k( 12) = ( 0.0000000 0.1195652 0.0000000), wk = 0.0028249 k( 13) = ( 0.0000000 0.1304348 0.0000000), wk = 0.0028249 k( 14) = ( 0.0000000 0.1413043 0.0000000), wk = 0.0028249 k( 15) = ( 0.0000000 0.1521739 0.0000000), wk = 0.0028249 k( 16) = ( 0.0000000 0.1630435 0.0000000), wk = 0.0028249 k( 17) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0028249 k( 18) = ( 0.0000000 0.1847826 0.0000000), wk = 0.0028249 k( 19) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0028249 k( 20) = ( 0.0000000 0.2065217 0.0000000), wk = 0.0028249 k( 21) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0028249 k( 22) = ( 0.0000000 0.2282609 0.0000000), wk = 0.0028249 k( 23) = ( 0.0000000 0.2391304 0.0000000), wk = 0.0028249 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0028249 k( 25) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0028249 k( 26) = ( 0.0000000 0.2717391 0.0000000), wk = 0.0028249 k( 27) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0028249 k( 28) = ( 0.0000000 0.2934783 0.0000000), wk = 0.0028249 k( 29) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0028249 k( 30) = ( 0.0000000 0.3152174 0.0000000), wk = 0.0028249 k( 31) = ( 0.0000000 0.3260870 0.0000000), wk = 0.0028249 k( 32) = ( 0.0000000 0.3369565 0.0000000), wk = 0.0028249 k( 33) = ( 0.0000000 0.3478261 0.0000000), wk = 0.0028249 k( 34) = ( 0.0000000 0.3586956 0.0000000), wk = 0.0028249 k( 35) = ( 0.0000000 0.3695652 0.0000000), wk = 0.0028249 k( 36) = ( 0.0000000 0.3804348 0.0000000), wk = 0.0028249 k( 37) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0028249 k( 38) = ( 0.0000000 0.4021739 0.0000000), wk = 0.0028249 k( 39) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0028249 k( 40) = ( 0.0000000 0.4239130 0.0000000), wk = 0.0028249 k( 41) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0028249 k( 42) = ( 0.0000000 0.4456522 0.0000000), wk = 0.0028249 k( 43) = ( 0.0000000 0.4565217 0.0000000), wk = 0.0028249 k( 44) = ( 0.0000000 0.4673913 0.0000000), wk = 0.0028249 k( 45) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0028249 k( 46) = ( 0.0000000 0.4891304 0.0000000), wk = 0.0028249 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 49) = ( 0.0108696 0.5000000 0.0000000), wk = 0.0028249 k( 50) = ( 0.0217391 0.5000000 0.0000000), wk = 0.0028249 k( 51) = ( 0.0326087 0.5000000 0.0000000), wk = 0.0028249 k( 52) = ( 0.0434783 0.5000000 0.0000000), wk = 0.0028249 k( 53) = ( 0.0543478 0.5000000 0.0000000), wk = 0.0028249 k( 54) = ( 0.0652174 0.5000000 0.0000000), wk = 0.0028249 k( 55) = ( 0.0760870 0.5000000 0.0000000), wk = 0.0028249 k( 56) = ( 0.0869565 0.5000000 0.0000000), wk = 0.0028249 k( 57) = ( 0.0978261 0.5000000 0.0000000), wk = 0.0028249 k( 58) = ( 0.1086957 0.5000000 0.0000000), wk = 0.0028249 k( 59) = ( 0.1195652 0.5000000 0.0000000), wk = 0.0028249 k( 60) = ( 0.1304348 0.5000000 0.0000000), wk = 0.0028249 k( 61) = ( 0.1413043 0.5000000 0.0000000), wk = 0.0028249 k( 62) = ( 0.1521739 0.5000000 0.0000000), wk = 0.0028249 k( 63) = ( 0.1630435 0.5000000 0.0000000), wk = 0.0028249 k( 64) = ( 0.1739130 0.5000000 0.0000000), wk = 0.0028249 k( 65) = ( 0.1847826 0.5000000 0.0000000), wk = 0.0028249 k( 66) = ( 0.1956522 0.5000000 0.0000000), wk = 0.0028249 k( 67) = ( 0.2065217 0.5000000 0.0000000), wk = 0.0028249 k( 68) = ( 0.2173913 0.5000000 0.0000000), wk = 0.0028249 k( 69) = ( 0.2282609 0.5000000 0.0000000), wk = 0.0028249 k( 70) = ( 0.2391304 0.5000000 0.0000000), wk = 0.0028249 k( 71) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0028249 k( 72) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0028249 k( 73) = ( 0.2717391 0.5000000 0.0000000), wk = 0.0028249 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028249 k( 75) = ( 0.2934783 0.5000000 0.0000000), wk = 0.0028249 k( 76) = ( 0.3043478 0.5000000 0.0000000), wk = 0.0028249 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028249 k( 78) = ( 0.3260870 0.5000000 0.0000000), wk = 0.0028249 k( 79) = ( 0.3369565 0.5000000 0.0000000), wk = 0.0028249 k( 80) = ( 0.3478261 0.5000000 0.0000000), wk = 0.0028249 k( 81) = ( 0.3586956 0.5000000 0.0000000), wk = 0.0028249 k( 82) = ( 0.3695652 0.5000000 0.0000000), wk = 0.0028249 k( 83) = ( 0.3804348 0.5000000 0.0000000), wk = 0.0028249 k( 84) = ( 0.3913044 0.5000000 0.0000000), wk = 0.0028249 k( 85) = ( 0.4021739 0.5000000 0.0000000), wk = 0.0028249 k( 86) = ( 0.4130435 0.5000000 0.0000000), wk = 0.0028249 k( 87) = ( 0.4239130 0.5000000 0.0000000), wk = 0.0028249 k( 88) = ( 0.4347826 0.5000000 0.0000000), wk = 0.0028249 k( 89) = ( 0.4456522 0.5000000 0.0000000), wk = 0.0028249 k( 90) = ( 0.4565217 0.5000000 0.0000000), wk = 0.0028249 k( 91) = ( 0.4673913 0.5000000 0.0000000), wk = 0.0028249 k( 92) = ( 0.4782609 0.5000000 0.0000000), wk = 0.0028249 k( 93) = ( 0.4891304 0.5000000 0.0000000), wk = 0.0028249 k( 94) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 95) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 96) = ( 0.4923077 0.4923077 0.0000000), wk = 0.0028249 k( 97) = ( 0.4846154 0.4846154 0.0000000), wk = 0.0028249 k( 98) = ( 0.4769231 0.4769231 0.0000000), wk = 0.0028249 k( 99) = ( 0.4692308 0.4692308 0.0000000), wk = 0.0028249 k( 100) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0028249 k( 101) = ( 0.4538462 0.4538462 0.0000000), wk = 0.0028249 k( 102) = ( 0.4461539 0.4461539 0.0000000), wk = 0.0028249 k( 103) = ( 0.4384615 0.4384615 0.0000000), wk = 0.0028249 k( 104) = ( 0.4307692 0.4307692 0.0000000), wk = 0.0028249 k( 105) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0028249 k( 106) = ( 0.4153846 0.4153846 0.0000000), wk = 0.0028249 k( 107) = ( 0.4076923 0.4076923 0.0000000), wk = 0.0028249 k( 108) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0028249 k( 109) = ( 0.3923077 0.3923077 0.0000000), wk = 0.0028249 k( 110) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0028249 k( 111) = ( 0.3769231 0.3769231 0.0000000), wk = 0.0028249 k( 112) = ( 0.3692308 0.3692308 0.0000000), wk = 0.0028249 k( 113) = ( 0.3615385 0.3615385 0.0000000), wk = 0.0028249 k( 114) = ( 0.3538462 0.3538462 0.0000000), wk = 0.0028249 k( 115) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0028249 k( 116) = ( 0.3384615 0.3384615 0.0000000), wk = 0.0028249 k( 117) = ( 0.3307692 0.3307692 0.0000000), wk = 0.0028249 k( 118) = ( 0.3230769 0.3230769 0.0000000), wk = 0.0028249 k( 119) = ( 0.3153846 0.3153846 0.0000000), wk = 0.0028249 k( 120) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0028249 k( 121) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0028249 k( 122) = ( 0.2923077 0.2923077 0.0000000), wk = 0.0028249 k( 123) = ( 0.2846154 0.2846154 0.0000000), wk = 0.0028249 k( 124) = ( 0.2769231 0.2769231 0.0000000), wk = 0.0028249 k( 125) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0028249 k( 126) = ( 0.2615385 0.2615385 0.0000000), wk = 0.0028249 k( 127) = ( 0.2538461 0.2538461 0.0000000), wk = 0.0028249 k( 128) = ( 0.2461539 0.2461539 0.0000000), wk = 0.0028249 k( 129) = ( 0.2384615 0.2384615 0.0000000), wk = 0.0028249 k( 130) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0028249 k( 131) = ( 0.2230769 0.2230769 0.0000000), wk = 0.0028249 k( 132) = ( 0.2153846 0.2153846 0.0000000), wk = 0.0028249 k( 133) = ( 0.2076923 0.2076923 0.0000000), wk = 0.0028249 k( 134) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028249 k( 135) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0028249 k( 136) = ( 0.1846154 0.1846154 0.0000000), wk = 0.0028249 k( 137) = ( 0.1769231 0.1769231 0.0000000), wk = 0.0028249 k( 138) = ( 0.1692308 0.1692308 0.0000000), wk = 0.0028249 k( 139) = ( 0.1615385 0.1615385 0.0000000), wk = 0.0028249 k( 140) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0028249 k( 141) = ( 0.1461539 0.1461539 0.0000000), wk = 0.0028249 k( 142) = ( 0.1384615 0.1384615 0.0000000), wk = 0.0028249 k( 143) = ( 0.1307692 0.1307692 0.0000000), wk = 0.0028249 k( 144) = ( 0.1230769 0.1230769 0.0000000), wk = 0.0028249 k( 145) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0028249 k( 146) = ( 0.1076923 0.1076923 0.0000000), wk = 0.0028249 k( 147) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0028249 k( 148) = ( 0.0923077 0.0923077 0.0000000), wk = 0.0028249 k( 149) = ( 0.0846154 0.0846154 0.0000000), wk = 0.0028249 k( 150) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0028249 k( 151) = ( 0.0692308 0.0692308 0.0000000), wk = 0.0028249 k( 152) = ( 0.0615385 0.0615385 0.0000000), wk = 0.0028249 k( 153) = ( 0.0538462 0.0538462 0.0000000), wk = 0.0028249 k( 154) = ( 0.0461539 0.0461539 0.0000000), wk = 0.0028249 k( 155) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0028249 k( 156) = ( 0.0307692 0.0307692 0.0000000), wk = 0.0028249 k( 157) = ( 0.0230769 0.0230769 0.0000000), wk = 0.0028249 k( 158) = ( 0.0153846 0.0153846 0.0000000), wk = 0.0028249 k( 159) = ( 0.0076923 0.0076923 0.0000000), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0062500 0.0062500 0.0062500), wk = 0.0028249 k( 163) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0028249 k( 164) = ( 0.0187500 0.0187500 0.0187500), wk = 0.0028249 k( 165) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0028249 k( 166) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028249 k( 167) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0028249 k( 168) = ( 0.0437500 0.0437500 0.0437500), wk = 0.0028249 k( 169) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0028249 k( 170) = ( 0.0562500 0.0562500 0.0562500), wk = 0.0028249 k( 171) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028249 k( 172) = ( 0.0687500 0.0687500 0.0687500), wk = 0.0028249 k( 173) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0028249 k( 174) = ( 0.0812500 0.0812500 0.0812500), wk = 0.0028249 k( 175) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0028249 k( 176) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028249 k( 177) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028249 k( 178) = ( 0.1062500 0.1062500 0.1062500), wk = 0.0028249 k( 179) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0028249 k( 180) = ( 0.1187500 0.1187500 0.1187500), wk = 0.0028249 k( 181) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028249 k( 182) = ( 0.1312500 0.1312500 0.1312500), wk = 0.0028249 k( 183) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0028249 k( 184) = ( 0.1437500 0.1437500 0.1437500), wk = 0.0028249 k( 185) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0028249 k( 186) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028249 k( 187) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0028249 k( 188) = ( 0.1687500 0.1687500 0.1687500), wk = 0.0028249 k( 189) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0028249 k( 190) = ( 0.1812500 0.1812500 0.1812500), wk = 0.0028249 k( 191) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028249 k( 192) = ( 0.1937500 0.1937500 0.1937500), wk = 0.0028249 k( 193) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028249 k( 194) = ( 0.2062500 0.2062500 0.2062500), wk = 0.0028249 k( 195) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0028249 k( 196) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028249 k( 197) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0028249 k( 198) = ( 0.2312500 0.2312500 0.2312500), wk = 0.0028249 k( 199) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0028249 k( 200) = ( 0.2437500 0.2437500 0.2437500), wk = 0.0028249 k( 201) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 202) = ( 0.2562500 0.2562500 0.2562500), wk = 0.0028249 k( 203) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0028249 k( 204) = ( 0.2687500 0.2687500 0.2687500), wk = 0.0028249 k( 205) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0028249 k( 206) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028249 k( 207) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0028249 k( 208) = ( 0.2937500 0.2937500 0.2937500), wk = 0.0028249 k( 209) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028249 k( 210) = ( 0.3062500 0.3062500 0.3062500), wk = 0.0028249 k( 211) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028249 k( 212) = ( 0.3187500 0.3187500 0.3187500), wk = 0.0028249 k( 213) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0028249 k( 214) = ( 0.3312500 0.3312500 0.3312500), wk = 0.0028249 k( 215) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0028249 k( 216) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028249 k( 217) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0028249 k( 218) = ( 0.3562500 0.3562500 0.3562500), wk = 0.0028249 k( 219) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0028249 k( 220) = ( 0.3687500 0.3687500 0.3687500), wk = 0.0028249 k( 221) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028249 k( 222) = ( 0.3812500 0.3812500 0.3812500), wk = 0.0028249 k( 223) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0028249 k( 224) = ( 0.3937500 0.3937500 0.3937500), wk = 0.0028249 k( 225) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028249 k( 226) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028249 k( 227) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0028249 k( 228) = ( 0.4187500 0.4187500 0.4187500), wk = 0.0028249 k( 229) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0028249 k( 230) = ( 0.4312500 0.4312500 0.4312500), wk = 0.0028249 k( 231) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028249 k( 232) = ( 0.4437500 0.4437500 0.4437500), wk = 0.0028249 k( 233) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0028249 k( 234) = ( 0.4562500 0.4562500 0.4562500), wk = 0.0028249 k( 235) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0028249 k( 236) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028249 k( 237) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0028249 k( 238) = ( 0.4812500 0.4812500 0.4812500), wk = 0.0028249 k( 239) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0028249 k( 240) = ( 0.4937500 0.4937500 0.4937500), wk = 0.0028249 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 243) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028249 k( 244) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028249 k( 245) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028249 k( 246) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028249 k( 247) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028249 k( 248) = ( 0.4538462 0.5000000 0.4538462), wk = 0.0028249 k( 249) = ( 0.4461539 0.5000000 0.4461539), wk = 0.0028249 k( 250) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028249 k( 251) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028249 k( 252) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028249 k( 253) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028249 k( 254) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028249 k( 255) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028249 k( 256) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028249 k( 257) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028249 k( 258) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028249 k( 259) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028249 k( 260) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028249 k( 261) = ( 0.3538462 0.5000000 0.3538462), wk = 0.0028249 k( 262) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028249 k( 263) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028249 k( 264) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028249 k( 265) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028249 k( 266) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028249 k( 267) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028249 k( 268) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028249 k( 269) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028249 k( 270) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028249 k( 271) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028249 k( 272) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028249 k( 273) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028249 k( 274) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028249 k( 275) = ( 0.2461539 0.5000000 0.2461539), wk = 0.0028249 k( 276) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028249 k( 277) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028249 k( 278) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028249 k( 279) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028249 k( 280) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028249 k( 281) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028249 k( 282) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028249 k( 283) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028249 k( 284) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028249 k( 285) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028249 k( 286) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028249 k( 287) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028249 k( 288) = ( 0.1461539 0.5000000 0.1461539), wk = 0.0028249 k( 289) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028249 k( 290) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028249 k( 291) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028249 k( 292) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028249 k( 293) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028249 k( 294) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028249 k( 295) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028249 k( 296) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028249 k( 297) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028249 k( 298) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028249 k( 299) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028249 k( 300) = ( 0.0538462 0.5000000 0.0538462), wk = 0.0028249 k( 301) = ( 0.0461539 0.5000000 0.0461539), wk = 0.0028249 k( 302) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028249 k( 303) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028249 k( 304) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028249 k( 305) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028249 k( 306) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028249 k( 307) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 0.1086957), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028249 k( 330) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028249 k( 331) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028249 k( 332) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028249 k( 333) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028249 k( 334) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028249 k( 335) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028249 k( 336) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028249 k( 337) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028249 k( 338) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028249 k( 339) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028249 k( 340) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028249 k( 341) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028249 k( 342) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028249 k( 343) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028249 k( 344) = ( 0.5000000 0.5000000 0.3913044), wk = 0.0028249 k( 345) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028249 k( 346) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028249 k( 347) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028249 k( 348) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028249 k( 349) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028249 k( 350) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028249 k( 351) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028249 k( 352) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028249 k( 353) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028249 k( 354) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 Dense grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 286, 24) NL pseudopotentials 0.10 Mb ( 143, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.00 Mb ( 263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 286, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./LiTl.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 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.9 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.4 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.7 secs Computing kpt #: 20 total cpu time spent up to now is 4.9 secs Computing kpt #: 21 total cpu time spent up to now is 5.0 secs Computing kpt #: 22 total cpu time spent up to now is 5.2 secs Computing kpt #: 23 total cpu time spent up to now is 5.4 secs Computing kpt #: 24 total cpu time spent up to now is 5.5 secs Computing kpt #: 25 total cpu time spent up to now is 5.7 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.1 secs Computing kpt #: 28 total cpu time spent up to now is 6.3 secs Computing kpt #: 29 total cpu time spent up to now is 6.5 secs Computing kpt #: 30 total cpu time spent up to now is 6.7 secs Computing kpt #: 31 total cpu time spent up to now is 6.9 secs Computing kpt #: 32 total cpu time spent up to now is 7.1 secs Computing kpt #: 33 total cpu time spent up to now is 7.3 secs Computing kpt #: 34 total cpu time spent up to now is 7.5 secs Computing kpt #: 35 total cpu time spent up to now is 7.8 secs Computing kpt #: 36 total cpu time spent up to now is 8.0 secs Computing kpt #: 37 total cpu time spent up to now is 8.2 secs Computing kpt #: 38 total cpu time spent up to now is 8.5 secs Computing kpt #: 39 total cpu time spent up to now is 8.7 secs Computing kpt #: 40 total cpu time spent up to now is 8.9 secs Computing kpt #: 41 total cpu time spent up to now is 9.1 secs Computing kpt #: 42 total cpu time spent up to now is 9.3 secs Computing kpt #: 43 total cpu time spent up to now is 9.5 secs Computing kpt #: 44 total cpu time spent up to now is 9.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.0 secs Computing kpt #: 46 total cpu time spent up to now is 10.2 secs Computing kpt #: 47 total cpu time spent up to now is 10.4 secs Computing kpt #: 48 total cpu time spent up to now is 10.6 secs Computing kpt #: 49 total cpu time spent up to now is 10.8 secs Computing kpt #: 50 total cpu time spent up to now is 11.0 secs Computing kpt #: 51 total cpu time spent up to now is 11.2 secs Computing kpt #: 52 total cpu time spent up to now is 11.4 secs Computing kpt #: 53 total cpu time spent up to now is 11.6 secs Computing kpt #: 54 total cpu time spent up to now is 11.9 secs Computing kpt #: 55 total cpu time spent up to now is 12.1 secs Computing kpt #: 56 total cpu time spent up to now is 12.3 secs Computing kpt #: 57 total cpu time spent up to now is 12.5 secs Computing kpt #: 58 total cpu time spent up to now is 12.7 secs Computing kpt #: 59 total cpu time spent up to now is 12.9 secs Computing kpt #: 60 total cpu time spent up to now is 13.1 secs Computing kpt #: 61 total cpu time spent up to now is 13.3 secs Computing kpt #: 62 total cpu time spent up to now is 13.5 secs Computing kpt #: 63 total cpu time spent up to now is 13.7 secs Computing kpt #: 64 total cpu time spent up to now is 13.9 secs Computing kpt #: 65 total cpu time spent up to now is 14.0 secs Computing kpt #: 66 total cpu time spent up to now is 14.2 secs Computing kpt #: 67 total cpu time spent up to now is 14.4 secs Computing kpt #: 68 total cpu time spent up to now is 14.6 secs Computing kpt #: 69 total cpu time spent up to now is 14.7 secs Computing kpt #: 70 total cpu time spent up to now is 14.9 secs Computing kpt #: 71 total cpu time spent up to now is 15.1 secs Computing kpt #: 72 total cpu time spent up to now is 15.3 secs Computing kpt #: 73 total cpu time spent up to now is 15.4 secs Computing kpt #: 74 total cpu time spent up to now is 15.6 secs Computing kpt #: 75 total cpu time spent up to now is 15.8 secs Computing kpt #: 76 total cpu time spent up to now is 15.9 secs Computing kpt #: 77 total cpu time spent up to now is 16.1 secs Computing kpt #: 78 total cpu time spent up to now is 16.3 secs Computing kpt #: 79 total cpu time spent up to now is 16.4 secs Computing kpt #: 80 total cpu time spent up to now is 16.6 secs Computing kpt #: 81 total cpu time spent up to now is 16.7 secs Computing kpt #: 82 total cpu time spent up to now is 16.9 secs Computing kpt #: 83 total cpu time spent up to now is 17.1 secs Computing kpt #: 84 total cpu time spent up to now is 17.2 secs Computing kpt #: 85 total cpu time spent up to now is 17.4 secs Computing kpt #: 86 total cpu time spent up to now is 17.5 secs Computing kpt #: 87 total cpu time spent up to now is 17.7 secs Computing kpt #: 88 total cpu time spent up to now is 17.9 secs Computing kpt #: 89 total cpu time spent up to now is 18.0 secs Computing kpt #: 90 total cpu time spent up to now is 18.2 secs Computing kpt #: 91 total cpu time spent up to now is 18.3 secs Computing kpt #: 92 total cpu time spent up to now is 18.5 secs Computing kpt #: 93 total cpu time spent up to now is 18.7 secs Computing kpt #: 94 total cpu time spent up to now is 18.8 secs Computing kpt #: 95 total cpu time spent up to now is 19.0 secs Computing kpt #: 96 total cpu time spent up to now is 19.1 secs Computing kpt #: 97 total cpu time spent up to now is 19.3 secs Computing kpt #: 98 total cpu time spent up to now is 19.5 secs Computing kpt #: 99 total cpu time spent up to now is 19.6 secs Computing kpt #: 100 total cpu time spent up to now is 19.8 secs Computing kpt #: 101 total cpu time spent up to now is 19.9 secs Computing kpt #: 102 total cpu time spent up to now is 20.1 secs Computing kpt #: 103 total cpu time spent up to now is 20.3 secs Computing kpt #: 104 total cpu time spent up to now is 20.4 secs Computing kpt #: 105 total cpu time spent up to now is 20.6 secs Computing kpt #: 106 total cpu time spent up to now is 20.8 secs Computing kpt #: 107 total cpu time spent up to now is 20.9 secs Computing kpt #: 108 total cpu time spent up to now is 21.1 secs Computing kpt #: 109 total cpu time spent up to now is 21.3 secs Computing kpt #: 110 total cpu time spent up to now is 21.4 secs Computing kpt #: 111 total cpu time spent up to now is 21.6 secs Computing kpt #: 112 total cpu time spent up to now is 21.8 secs Computing kpt #: 113 total cpu time spent up to now is 21.9 secs Computing kpt #: 114 total cpu time spent up to now is 22.1 secs Computing kpt #: 115 total cpu time spent up to now is 22.3 secs Computing kpt #: 116 total cpu time spent up to now is 22.5 secs Computing kpt #: 117 total cpu time spent up to now is 22.6 secs Computing kpt #: 118 total cpu time spent up to now is 22.8 secs Computing kpt #: 119 total cpu time spent up to now is 23.0 secs Computing kpt #: 120 total cpu time spent up to now is 23.2 secs Computing kpt #: 121 total cpu time spent up to now is 23.3 secs Computing kpt #: 122 total cpu time spent up to now is 23.5 secs Computing kpt #: 123 total cpu time spent up to now is 23.7 secs Computing kpt #: 124 total cpu time spent up to now is 23.8 secs Computing kpt #: 125 total cpu time spent up to now is 24.0 secs Computing kpt #: 126 total cpu time spent up to now is 24.2 secs Computing kpt #: 127 total cpu time spent up to now is 24.3 secs Computing kpt #: 128 total cpu time spent up to now is 24.5 secs Computing kpt #: 129 total cpu time spent up to now is 24.6 secs Computing kpt #: 130 total cpu time spent up to now is 24.8 secs Computing kpt #: 131 total cpu time spent up to now is 24.9 secs Computing kpt #: 132 total cpu time spent up to now is 25.1 secs Computing kpt #: 133 total cpu time spent up to now is 25.2 secs Computing kpt #: 134 total cpu time spent up to now is 25.4 secs Computing kpt #: 135 total cpu time spent up to now is 25.6 secs Computing kpt #: 136 total cpu time spent up to now is 25.7 secs Computing kpt #: 137 total cpu time spent up to now is 25.9 secs Computing kpt #: 138 total cpu time spent up to now is 26.1 secs Computing kpt #: 139 total cpu time spent up to now is 26.3 secs Computing kpt #: 140 total cpu time spent up to now is 26.5 secs Computing kpt #: 141 total cpu time spent up to now is 26.7 secs Computing kpt #: 142 total cpu time spent up to now is 26.9 secs Computing kpt #: 143 total cpu time spent up to now is 27.0 secs Computing kpt #: 144 total cpu time spent up to now is 27.2 secs Computing kpt #: 145 total cpu time spent up to now is 27.4 secs Computing kpt #: 146 total cpu time spent up to now is 27.6 secs Computing kpt #: 147 total cpu time spent up to now is 27.8 secs Computing kpt #: 148 total cpu time spent up to now is 27.9 secs Computing kpt #: 149 total cpu time spent up to now is 28.1 secs Computing kpt #: 150 total cpu time spent up to now is 28.3 secs Computing kpt #: 151 total cpu time spent up to now is 28.5 secs Computing kpt #: 152 total cpu time spent up to now is 28.7 secs Computing kpt #: 153 total cpu time spent up to now is 28.9 secs Computing kpt #: 154 total cpu time spent up to now is 29.0 secs Computing kpt #: 155 total cpu time spent up to now is 29.3 secs Computing kpt #: 156 total cpu time spent up to now is 29.4 secs Computing kpt #: 157 total cpu time spent up to now is 29.6 secs Computing kpt #: 158 total cpu time spent up to now is 29.8 secs Computing kpt #: 159 total cpu time spent up to now is 30.0 secs Computing kpt #: 160 total cpu time spent up to now is 30.2 secs Computing kpt #: 161 total cpu time spent up to now is 30.3 secs Computing kpt #: 162 total cpu time spent up to now is 30.5 secs Computing kpt #: 163 total cpu time spent up to now is 30.7 secs Computing kpt #: 164 total cpu time spent up to now is 30.9 secs Computing kpt #: 165 total cpu time spent up to now is 31.1 secs Computing kpt #: 166 total cpu time spent up to now is 31.3 secs Computing kpt #: 167 total cpu time spent up to now is 31.5 secs Computing kpt #: 168 total cpu time spent up to now is 31.6 secs Computing kpt #: 169 total cpu time spent up to now is 31.8 secs Computing kpt #: 170 total cpu time spent up to now is 32.0 secs Computing kpt #: 171 total cpu time spent up to now is 32.2 secs Computing kpt #: 172 total cpu time spent up to now is 32.4 secs Computing kpt #: 173 total cpu time spent up to now is 32.6 secs Computing kpt #: 174 total cpu time spent up to now is 32.8 secs Computing kpt #: 175 total cpu time spent up to now is 33.0 secs Computing kpt #: 176 total cpu time spent up to now is 33.2 secs Computing kpt #: 177 total cpu time spent up to now is 33.4 secs Computing kpt #: 178 total cpu time spent up to now is 33.6 secs Computing kpt #: 179 total cpu time spent up to now is 33.9 secs Computing kpt #: 180 total cpu time spent up to now is 34.1 secs Computing kpt #: 181 total cpu time spent up to now is 34.3 secs Computing kpt #: 182 total cpu time spent up to now is 34.5 secs Computing kpt #: 183 total cpu time spent up to now is 34.8 secs Computing kpt #: 184 total cpu time spent up to now is 35.0 secs Computing kpt #: 185 total cpu time spent up to now is 35.2 secs Computing kpt #: 186 total cpu time spent up to now is 35.4 secs Computing kpt #: 187 total cpu time spent up to now is 35.6 secs Computing kpt #: 188 total cpu time spent up to now is 35.7 secs Computing kpt #: 189 total cpu time spent up to now is 35.9 secs Computing kpt #: 190 total cpu time spent up to now is 36.1 secs Computing kpt #: 191 total cpu time spent up to now is 36.3 secs Computing kpt #: 192 total cpu time spent up to now is 36.4 secs Computing kpt #: 193 total cpu time spent up to now is 36.6 secs Computing kpt #: 194 total cpu time spent up to now is 36.8 secs Computing kpt #: 195 total cpu time spent up to now is 36.9 secs Computing kpt #: 196 total cpu time spent up to now is 37.1 secs Computing kpt #: 197 total cpu time spent up to now is 37.3 secs Computing kpt #: 198 total cpu time spent up to now is 37.5 secs Computing kpt #: 199 total cpu time spent up to now is 37.7 secs Computing kpt #: 200 total cpu time spent up to now is 37.9 secs Computing kpt #: 201 total cpu time spent up to now is 38.1 secs Computing kpt #: 202 total cpu time spent up to now is 38.3 secs Computing kpt #: 203 total cpu time spent up to now is 38.5 secs Computing kpt #: 204 total cpu time spent up to now is 38.6 secs Computing kpt #: 205 total cpu time spent up to now is 38.8 secs Computing kpt #: 206 total cpu time spent up to now is 39.0 secs Computing kpt #: 207 total cpu time spent up to now is 39.2 secs Computing kpt #: 208 total cpu time spent up to now is 39.3 secs Computing kpt #: 209 total cpu time spent up to now is 39.5 secs Computing kpt #: 210 total cpu time spent up to now is 39.7 secs Computing kpt #: 211 total cpu time spent up to now is 39.8 secs Computing kpt #: 212 total cpu time spent up to now is 40.0 secs Computing kpt #: 213 total cpu time spent up to now is 40.2 secs Computing kpt #: 214 total cpu time spent up to now is 40.3 secs Computing kpt #: 215 total cpu time spent up to now is 40.5 secs Computing kpt #: 216 total cpu time spent up to now is 40.6 secs Computing kpt #: 217 total cpu time spent up to now is 40.8 secs Computing kpt #: 218 total cpu time spent up to now is 41.0 secs Computing kpt #: 219 total cpu time spent up to now is 41.1 secs Computing kpt #: 220 total cpu time spent up to now is 41.3 secs Computing kpt #: 221 total cpu time spent up to now is 41.5 secs Computing kpt #: 222 total cpu time spent up to now is 41.6 secs Computing kpt #: 223 total cpu time spent up to now is 41.8 secs Computing kpt #: 224 total cpu time spent up to now is 42.0 secs Computing kpt #: 225 total cpu time spent up to now is 42.1 secs Computing kpt #: 226 total cpu time spent up to now is 42.3 secs Computing kpt #: 227 total cpu time spent up to now is 42.5 secs Computing kpt #: 228 total cpu time spent up to now is 42.6 secs Computing kpt #: 229 total cpu time spent up to now is 42.8 secs Computing kpt #: 230 total cpu time spent up to now is 43.0 secs Computing kpt #: 231 total cpu time spent up to now is 43.2 secs Computing kpt #: 232 total cpu time spent up to now is 43.3 secs Computing kpt #: 233 total cpu time spent up to now is 43.5 secs Computing kpt #: 234 total cpu time spent up to now is 43.7 secs Computing kpt #: 235 total cpu time spent up to now is 43.9 secs Computing kpt #: 236 total cpu time spent up to now is 44.1 secs Computing kpt #: 237 total cpu time spent up to now is 44.2 secs Computing kpt #: 238 total cpu time spent up to now is 44.4 secs Computing kpt #: 239 total cpu time spent up to now is 44.6 secs Computing kpt #: 240 total cpu time spent up to now is 44.7 secs Computing kpt #: 241 total cpu time spent up to now is 44.9 secs Computing kpt #: 242 total cpu time spent up to now is 45.1 secs Computing kpt #: 243 total cpu time spent up to now is 45.2 secs Computing kpt #: 244 total cpu time spent up to now is 45.4 secs Computing kpt #: 245 total cpu time spent up to now is 45.6 secs Computing kpt #: 246 total cpu time spent up to now is 45.8 secs Computing kpt #: 247 total cpu time spent up to now is 45.9 secs Computing kpt #: 248 total cpu time spent up to now is 46.1 secs Computing kpt #: 249 total cpu time spent up to now is 46.3 secs Computing kpt #: 250 total cpu time spent up to now is 46.5 secs Computing kpt #: 251 total cpu time spent up to now is 46.6 secs Computing kpt #: 252 total cpu time spent up to now is 46.8 secs Computing kpt #: 253 total cpu time spent up to now is 47.0 secs Computing kpt #: 254 total cpu time spent up to now is 47.1 secs Computing kpt #: 255 total cpu time spent up to now is 47.3 secs Computing kpt #: 256 total cpu time spent up to now is 47.4 secs Computing kpt #: 257 total cpu time spent up to now is 47.6 secs Computing kpt #: 258 total cpu time spent up to now is 47.8 secs Computing kpt #: 259 total cpu time spent up to now is 47.9 secs Computing kpt #: 260 total cpu time spent up to now is 48.1 secs Computing kpt #: 261 total cpu time spent up to now is 48.2 secs Computing kpt #: 262 total cpu time spent up to now is 48.4 secs Computing kpt #: 263 total cpu time spent up to now is 48.5 secs Computing kpt #: 264 total cpu time spent up to now is 48.7 secs Computing kpt #: 265 total cpu time spent up to now is 48.8 secs Computing kpt #: 266 total cpu time spent up to now is 49.0 secs Computing kpt #: 267 total cpu time spent up to now is 49.1 secs Computing kpt #: 268 total cpu time spent up to now is 49.3 secs Computing kpt #: 269 total cpu time spent up to now is 49.4 secs Computing kpt #: 270 total cpu time spent up to now is 49.6 secs Computing kpt #: 271 total cpu time spent up to now is 49.7 secs Computing kpt #: 272 total cpu time spent up to now is 49.9 secs Computing kpt #: 273 total cpu time spent up to now is 50.0 secs Computing kpt #: 274 total cpu time spent up to now is 50.1 secs Computing kpt #: 275 total cpu time spent up to now is 50.3 secs Computing kpt #: 276 total cpu time spent up to now is 50.4 secs Computing kpt #: 277 total cpu time spent up to now is 50.5 secs Computing kpt #: 278 total cpu time spent up to now is 50.7 secs Computing kpt #: 279 total cpu time spent up to now is 50.8 secs Computing kpt #: 280 total cpu time spent up to now is 51.0 secs Computing kpt #: 281 total cpu time spent up to now is 51.1 secs Computing kpt #: 282 total cpu time spent up to now is 51.3 secs Computing kpt #: 283 total cpu time spent up to now is 51.4 secs Computing kpt #: 284 total cpu time spent up to now is 51.5 secs Computing kpt #: 285 total cpu time spent up to now is 51.7 secs Computing kpt #: 286 total cpu time spent up to now is 51.8 secs Computing kpt #: 287 total cpu time spent up to now is 52.0 secs Computing kpt #: 288 total cpu time spent up to now is 52.1 secs Computing kpt #: 289 total cpu time spent up to now is 52.3 secs Computing kpt #: 290 total cpu time spent up to now is 52.4 secs Computing kpt #: 291 total cpu time spent up to now is 52.6 secs Computing kpt #: 292 total cpu time spent up to now is 52.7 secs Computing kpt #: 293 total cpu time spent up to now is 52.9 secs Computing kpt #: 294 total cpu time spent up to now is 53.0 secs Computing kpt #: 295 total cpu time spent up to now is 53.2 secs Computing kpt #: 296 total cpu time spent up to now is 53.4 secs Computing kpt #: 297 total cpu time spent up to now is 53.5 secs Computing kpt #: 298 total cpu time spent up to now is 53.7 secs Computing kpt #: 299 total cpu time spent up to now is 53.9 secs Computing kpt #: 300 total cpu time spent up to now is 54.1 secs Computing kpt #: 301 total cpu time spent up to now is 54.2 secs Computing kpt #: 302 total cpu time spent up to now is 54.4 secs Computing kpt #: 303 total cpu time spent up to now is 54.6 secs Computing kpt #: 304 total cpu time spent up to now is 54.9 secs Computing kpt #: 305 total cpu time spent up to now is 55.1 secs Computing kpt #: 306 total cpu time spent up to now is 55.3 secs Computing kpt #: 307 total cpu time spent up to now is 55.5 secs Computing kpt #: 308 total cpu time spent up to now is 55.7 secs Computing kpt #: 309 total cpu time spent up to now is 55.8 secs Computing kpt #: 310 total cpu time spent up to now is 56.0 secs Computing kpt #: 311 total cpu time spent up to now is 56.2 secs Computing kpt #: 312 total cpu time spent up to now is 56.3 secs Computing kpt #: 313 total cpu time spent up to now is 56.5 secs Computing kpt #: 314 total cpu time spent up to now is 56.7 secs Computing kpt #: 315 total cpu time spent up to now is 56.8 secs Computing kpt #: 316 total cpu time spent up to now is 57.0 secs Computing kpt #: 317 total cpu time spent up to now is 57.1 secs Computing kpt #: 318 total cpu time spent up to now is 57.3 secs Computing kpt #: 319 total cpu time spent up to now is 57.5 secs Computing kpt #: 320 total cpu time spent up to now is 57.8 secs Computing kpt #: 321 total cpu time spent up to now is 58.0 secs Computing kpt #: 322 total cpu time spent up to now is 58.2 secs Computing kpt #: 323 total cpu time spent up to now is 58.4 secs Computing kpt #: 324 total cpu time spent up to now is 58.5 secs Computing kpt #: 325 total cpu time spent up to now is 58.7 secs Computing kpt #: 326 total cpu time spent up to now is 58.9 secs Computing kpt #: 327 total cpu time spent up to now is 59.1 secs Computing kpt #: 328 total cpu time spent up to now is 59.2 secs Computing kpt #: 329 total cpu time spent up to now is 59.4 secs Computing kpt #: 330 total cpu time spent up to now is 59.6 secs Computing kpt #: 331 total cpu time spent up to now is 59.7 secs Computing kpt #: 332 total cpu time spent up to now is 59.9 secs Computing kpt #: 333 total cpu time spent up to now is 60.1 secs Computing kpt #: 334 total cpu time spent up to now is 60.2 secs Computing kpt #: 335 total cpu time spent up to now is 60.4 secs Computing kpt #: 336 total cpu time spent up to now is 60.6 secs Computing kpt #: 337 total cpu time spent up to now is 60.7 secs Computing kpt #: 338 total cpu time spent up to now is 60.9 secs Computing kpt #: 339 total cpu time spent up to now is 61.1 secs Computing kpt #: 340 total cpu time spent up to now is 61.2 secs Computing kpt #: 341 total cpu time spent up to now is 61.4 secs Computing kpt #: 342 total cpu time spent up to now is 61.6 secs Computing kpt #: 343 total cpu time spent up to now is 61.7 secs Computing kpt #: 344 total cpu time spent up to now is 61.9 secs Computing kpt #: 345 total cpu time spent up to now is 62.1 secs Computing kpt #: 346 total cpu time spent up to now is 62.2 secs Computing kpt #: 347 total cpu time spent up to now is 62.4 secs Computing kpt #: 348 total cpu time spent up to now is 62.6 secs Computing kpt #: 349 total cpu time spent up to now is 62.7 secs Computing kpt #: 350 total cpu time spent up to now is 62.9 secs Computing kpt #: 351 total cpu time spent up to now is 63.1 secs Computing kpt #: 352 total cpu time spent up to now is 63.3 secs Computing kpt #: 353 total cpu time spent up to now is 63.4 secs Computing kpt #: 354 total cpu time spent up to now is 63.6 secs ethr = 6.25E-08, avg # of iterations = 17.5 total cpu time spent up to now is 63.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1579 -4.1579 -2.0526 -2.0526 -2.0526 -2.0526 -1.7016 -1.7016 -0.5602 -0.5602 11.2863 11.2863 12.6191 12.6191 12.6191 12.6191 16.5875 16.5875 16.6488 16.6488 k = 0.0000 0.0109-0.0000 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1577 -4.1577 -2.0526 -2.0526 -2.0525 -2.0525 -1.7017 -1.7017 -0.5588 -0.5588 11.2832 11.2832 12.6080 12.6080 12.6211 12.6211 16.5910 16.5910 16.6495 16.6495 k = 0.0000 0.0217-0.0000 ( 4817 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1573 -4.1573 -2.0526 -2.0526 -2.0521 -2.0521 -1.7022 -1.7022 -0.5547 -0.5547 11.2735 11.2735 12.5760 12.5760 12.6272 12.6272 16.5959 16.5959 16.6516 16.6516 k = 0.0000 0.0326-0.0000 ( 4849 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1565 -4.1565 -2.0527 -2.0527 -2.0515 -2.0515 -1.7031 -1.7031 -0.5477 -0.5477 11.2560 11.2560 12.5264 12.5264 12.6374 12.6374 16.5982 16.5982 16.6550 16.6550 k = 0.0000 0.0435-0.0000 ( 4837 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1555 -4.1555 -2.0527 -2.0527 -2.0506 -2.0506 -1.7042 -1.7042 -0.5380 -0.5380 11.2285 11.2285 12.4646 12.4646 12.6516 12.6516 16.5987 16.5987 16.6599 16.6599 k = 0.0000 0.0543-0.0000 ( 4845 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1542 -4.1542 -2.0528 -2.0528 -2.0495 -2.0495 -1.7057 -1.7057 -0.5255 -0.5255 11.1882 11.1882 12.3969 12.3969 12.6698 12.6698 16.5984 16.5984 16.6661 16.6661 k = 0.0000 0.0652-0.0000 ( 4837 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1526 -4.1526 -2.0528 -2.0528 -2.0482 -2.0482 -1.7075 -1.7075 -0.5102 -0.5102 11.1319 11.1319 12.3305 12.3305 12.6921 12.6921 16.5976 16.5976 16.6736 16.6736 k = 0.0000 0.0761-0.0000 ( 4837 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1508 -4.1508 -2.0529 -2.0529 -2.0466 -2.0466 -1.7096 -1.7096 -0.4920 -0.4920 11.0565 11.0565 12.2715 12.2715 12.7183 12.7183 16.5964 16.5964 16.6826 16.6826 k = 0.0000 0.0870-0.0000 ( 4841 PWs) bands (ev): -38.0973 -38.0973 -4.1579 -4.1579 -4.1487 -4.1487 -2.0530 -2.0530 -2.0448 -2.0448 -1.7119 -1.7119 -0.4710 -0.4710 10.9603 10.9603 12.2247 12.2247 12.7486 12.7486 16.5950 16.5950 16.6929 16.6929 k = 0.0000 0.0978-0.0000 ( 4841 PWs) bands (ev): -38.0973 -38.0973 -4.1579 -4.1579 -4.1465 -4.1465 -2.0531 -2.0531 -2.0429 -2.0429 -1.7146 -1.7146 -0.4471 -0.4471 10.8433 10.8433 12.1927 12.1927 12.7828 12.7828 16.5933 16.5933 16.7046 16.7046 k = 0.0000 0.1087-0.0000 ( 4841 PWs) bands (ev): -38.0973 -38.0973 -4.1580 -4.1580 -4.1441 -4.1441 -2.0533 -2.0533 -2.0408 -2.0408 -1.7174 -1.7174 -0.4203 -0.4203 10.7071 10.7071 12.1757 12.1757 12.8209 12.8209 16.5915 16.5915 16.7176 16.7176 k = 0.0000 0.1196-0.0000 ( 4829 PWs) bands (ev): -38.0972 -38.0972 -4.1580 -4.1580 -4.1415 -4.1415 -2.0535 -2.0535 -2.0385 -2.0385 -1.7205 -1.7205 -0.3906 -0.3906 10.5548 10.5548 12.1727 12.1727 12.8630 12.8630 16.5896 16.5896 16.7319 16.7319 k = 0.0000 0.1304-0.0000 ( 4829 PWs) bands (ev): -38.0972 -38.0972 -4.1580 -4.1580 -4.1387 -4.1387 -2.0537 -2.0537 -2.0361 -2.0361 -1.7238 -1.7238 -0.3580 -0.3580 10.3893 10.3893 12.1818 12.1818 12.9089 12.9089 16.5876 16.5876 16.7476 16.7476 k = 0.0000 0.1413-0.0000 ( 4825 PWs) bands (ev): -38.0971 -38.0971 -4.1580 -4.1580 -4.1359 -4.1359 -2.0539 -2.0539 -2.0336 -2.0336 -1.7272 -1.7272 -0.3225 -0.3225 10.2136 10.2136 12.2013 12.2013 12.9587 12.9587 16.5856 16.5856 16.7647 16.7647 k = 0.0000 0.1522-0.0000 ( 4817 PWs) bands (ev): -38.0971 -38.0971 -4.1581 -4.1581 -4.1330 -4.1330 -2.0542 -2.0542 -2.0309 -2.0309 -1.7309 -1.7309 -0.2839 -0.2839 10.0302 10.0302 12.2297 12.2297 13.0122 13.0122 16.5835 16.5835 16.7830 16.7830 k = 0.0000 0.1630-0.0000 ( 4817 PWs) bands (ev): -38.0970 -38.0970 -4.1581 -4.1581 -4.1300 -4.1300 -2.0546 -2.0546 -2.0282 -2.0282 -1.7346 -1.7346 -0.2425 -0.2425 9.8410 9.8410 12.2656 12.2656 13.0696 13.0696 16.5814 16.5814 16.8026 16.8026 k = 0.0000 0.1739-0.0000 ( 4825 PWs) bands (ev): -38.0970 -38.0970 -4.1581 -4.1581 -4.1270 -4.1270 -2.0550 -2.0550 -2.0254 -2.0254 -1.7385 -1.7385 -0.1981 -0.1981 9.6476 9.6476 12.3082 12.3082 13.1306 13.1306 16.5794 16.5794 16.8235 16.8235 k = 0.0000 0.1848-0.0000 ( 4833 PWs) bands (ev): -38.0969 -38.0969 -4.1582 -4.1582 -4.1240 -4.1240 -2.0554 -2.0554 -2.0225 -2.0225 -1.7424 -1.7424 -0.1507 -0.1507 9.4515 9.4515 12.3567 12.3567 13.1954 13.1954 16.5774 16.5774 16.8457 16.8457 k = 0.0000 0.1957-0.0000 ( 4829 PWs) bands (ev): -38.0968 -38.0968 -4.1583 -4.1583 -4.1210 -4.1210 -2.0560 -2.0560 -2.0196 -2.0196 -1.7464 -1.7464 -0.1004 -0.1004 9.2535 9.2535 12.4104 12.4104 13.2637 13.2637 16.5756 16.5756 16.8691 16.8691 k = 0.0000 0.2065-0.0000 ( 4817 PWs) bands (ev): -38.0968 -38.0968 -4.1583 -4.1583 -4.1180 -4.1180 -2.0565 -2.0565 -2.0167 -2.0167 -1.7504 -1.7504 -0.0473 -0.0473 9.0545 9.0545 12.4688 12.4688 13.3357 13.3357 16.5739 16.5739 16.8937 16.8937 k = 0.0000 0.2174-0.0000 ( 4821 PWs) bands (ev): -38.0967 -38.0967 -4.1584 -4.1584 -4.1151 -4.1151 -2.0572 -2.0572 -2.0138 -2.0138 -1.7544 -1.7544 0.0087 0.0087 8.8553 8.8553 12.5316 12.5316 13.4111 13.4111 16.5723 16.5723 16.9194 16.9194 k = 0.0000 0.2283-0.0000 ( 4821 PWs) bands (ev): -38.0967 -38.0967 -4.1585 -4.1585 -4.1123 -4.1123 -2.0579 -2.0579 -2.0108 -2.0108 -1.7585 -1.7585 0.0675 0.0675 8.6565 8.6565 12.5984 12.5984 13.4901 13.4901 16.5709 16.5709 16.9463 16.9463 k = 0.0000 0.2391-0.0000 ( 4813 PWs) bands (ev): -38.0966 -38.0966 -4.1585 -4.1585 -4.1095 -4.1095 -2.0586 -2.0586 -2.0079 -2.0079 -1.7624 -1.7624 0.1291 0.1291 8.4585 8.4585 12.6690 12.6690 13.5725 13.5725 16.5697 16.5697 16.9742 16.9742 k = 0.0000 0.2500-0.0000 ( 4817 PWs) bands (ev): -38.0965 -38.0965 -4.1586 -4.1586 -4.1068 -4.1068 -2.0595 -2.0595 -2.0050 -2.0050 -1.7663 -1.7663 0.1933 0.1933 8.2618 8.2618 12.7431 12.7431 13.6583 13.6583 16.5687 16.5687 17.0032 17.0032 k = 0.0000 0.2609-0.0000 ( 4817 PWs) bands (ev): -38.0965 -38.0965 -4.1587 -4.1587 -4.1043 -4.1043 -2.0604 -2.0604 -2.0022 -2.0022 -1.7701 -1.7701 0.2600 0.2600 8.0669 8.0669 12.8204 12.8204 13.7473 13.7473 16.5679 16.5679 17.0331 17.0331 k = 0.0000 0.2717-0.0000 ( 4809 PWs) bands (ev): -38.0964 -38.0964 -4.1588 -4.1588 -4.1019 -4.1019 -2.0613 -2.0613 -1.9994 -1.9994 -1.7739 -1.7739 0.3291 0.3291 7.8741 7.8741 12.9008 12.9008 13.8397 13.8397 16.5674 16.5674 17.0639 17.0639 k = 0.0000 0.2826-0.0000 ( 4817 PWs) bands (ev): -38.0964 -38.0964 -4.1589 -4.1589 -4.0996 -4.0996 -2.0623 -2.0623 -1.9967 -1.9967 -1.7775 -1.7775 0.4004 0.4004 7.6839 7.6839 12.9840 12.9840 13.9352 13.9352 16.5671 16.5671 17.0955 17.0955 k = 0.0000 0.2935-0.0000 ( 4809 PWs) bands (ev): -38.0963 -38.0963 -4.1590 -4.1590 -4.0975 -4.0975 -2.0634 -2.0634 -1.9940 -1.9940 -1.7809 -1.7809 0.4739 0.4739 7.4965 7.4965 13.0697 13.0697 14.0338 14.0338 16.5671 16.5671 17.1278 17.1278 k = 0.0000 0.3043-0.0000 ( 4817 PWs) bands (ev): -38.0962 -38.0962 -4.1591 -4.1591 -4.0955 -4.0955 -2.0645 -2.0645 -1.9914 -1.9914 -1.7843 -1.7843 0.5492 0.5492 7.3124 7.3124 13.1579 13.1579 14.1354 14.1354 16.5673 16.5673 17.1607 17.1607 k = 0.0000 0.3152-0.0000 ( 4817 PWs) bands (ev): -38.0962 -38.0962 -4.1592 -4.1592 -4.0936 -4.0936 -2.0656 -2.0656 -1.9889 -1.9889 -1.7874 -1.7874 0.6261 0.6261 7.1320 7.1320 13.2481 13.2481 14.2401 14.2401 16.5678 16.5678 17.1940 17.1940 k = 0.0000 0.3261-0.0000 ( 4837 PWs) bands (ev): -38.0961 -38.0961 -4.1593 -4.1593 -4.0919 -4.0919 -2.0667 -2.0667 -1.9866 -1.9866 -1.7904 -1.7904 0.7043 0.7043 6.9557 6.9557 13.3402 13.3402 14.3475 14.3475 16.5685 16.5685 17.2277 17.2277 k = 0.0000 0.3370-0.0000 ( 4837 PWs) bands (ev): -38.0961 -38.0961 -4.1594 -4.1594 -4.0903 -4.0903 -2.0679 -2.0679 -1.9843 -1.9843 -1.7933 -1.7933 0.7836 0.7836 6.7839 6.7839 13.4337 13.4337 14.4578 14.4578 16.5694 16.5694 17.2615 17.2615 k = 0.0000 0.3478-0.0000 ( 4829 PWs) bands (ev): -38.0960 -38.0960 -4.1595 -4.1595 -4.0888 -4.0888 -2.0691 -2.0691 -1.9821 -1.9821 -1.7959 -1.7959 0.8634 0.8634 6.6171 6.6171 13.5285 13.5285 14.5707 14.5707 16.5705 16.5705 17.2952 17.2952 k = 0.0000 0.3587-0.0000 ( 4825 PWs) bands (ev): -38.0960 -38.0960 -4.1596 -4.1596 -4.0875 -4.0875 -2.0702 -2.0702 -1.9800 -1.9800 -1.7983 -1.7983 0.9434 0.9434 6.4558 6.4558 13.6239 13.6239 14.6861 14.6861 16.5718 16.5718 17.3287 17.3287 k = 0.0000 0.3696-0.0000 ( 4825 PWs) bands (ev): -38.0959 -38.0959 -4.1597 -4.1597 -4.0863 -4.0863 -2.0714 -2.0714 -1.9781 -1.9781 -1.8006 -1.8006 1.0230 1.0230 6.3008 6.3008 13.7197 13.7197 14.8039 14.8039 16.5731 16.5731 17.3616 17.3616 k = 0.0000 0.3804-0.0000 ( 4829 PWs) bands (ev): -38.0959 -38.0959 -4.1598 -4.1598 -4.0852 -4.0852 -2.0725 -2.0725 -1.9763 -1.9763 -1.8027 -1.8027 1.1016 1.1016 6.1525 6.1525 13.8151 13.8151 14.9238 14.9238 16.5746 16.5746 17.3938 17.3938 k = 0.0000 0.3913-0.0000 ( 4821 PWs) bands (ev): -38.0958 -38.0958 -4.1599 -4.1599 -4.0843 -4.0843 -2.0735 -2.0735 -1.9746 -1.9746 -1.8046 -1.8046 1.1786 1.1786 6.0118 6.0118 13.9095 13.9095 15.0456 15.0456 16.5761 16.5761 17.4248 17.4248 k = 0.0000 0.4022-0.0000 ( 4821 PWs) bands (ev): -38.0958 -38.0958 -4.1600 -4.1600 -4.0835 -4.0835 -2.0745 -2.0745 -1.9731 -1.9731 -1.8063 -1.8063 1.2530 1.2530 5.8796 5.8796 14.0021 14.0021 15.1689 15.1689 16.5776 16.5776 17.4544 17.4544 k = 0.0000 0.4130-0.0000 ( 4829 PWs) bands (ev): -38.0958 -38.0958 -4.1601 -4.1601 -4.0827 -4.0827 -2.0755 -2.0755 -1.9718 -1.9718 -1.8078 -1.8078 1.3241 1.3241 5.7567 5.7567 14.0919 14.0919 15.2933 15.2933 16.5790 16.5790 17.4822 17.4822 k = 0.0000 0.4239-0.0000 ( 4829 PWs) bands (ev): -38.0958 -38.0958 -4.1602 -4.1602 -4.0821 -4.0821 -2.0763 -2.0763 -1.9705 -1.9705 -1.8091 -1.8091 1.3908 1.3908 5.6442 5.6442 14.1776 14.1776 15.4181 15.4181 16.5803 16.5803 17.4014 17.4014 k = 0.0000 0.4348-0.0000 ( 4829 PWs) bands (ev): -38.0957 -38.0957 -4.1602 -4.1602 -4.0816 -4.0816 -2.0771 -2.0771 -1.9695 -1.9695 -1.8103 -1.8103 1.4520 1.4520 5.5433 5.5433 14.2578 14.2578 15.5422 15.5422 16.5815 16.5815 17.2930 17.2930 k = 0.0000 0.4457-0.0000 ( 4829 PWs) bands (ev): -38.0957 -38.0957 -4.1603 -4.1603 -4.0811 -4.0811 -2.0777 -2.0777 -1.9686 -1.9686 -1.8112 -1.8112 1.5065 1.5065 5.4551 5.4551 14.3308 14.3308 15.6641 15.6641 16.5825 16.5825 17.1963 17.1963 k = 0.0000 0.4565-0.0000 ( 4821 PWs) bands (ev): -38.0957 -38.0957 -4.1603 -4.1603 -4.0808 -4.0808 -2.0783 -2.0783 -1.9678 -1.9678 -1.8120 -1.8120 1.5533 1.5533 5.3807 5.3807 14.3948 14.3948 15.7812 15.7812 16.5832 16.5832 17.1130 17.1130 k = 0.0000 0.4674-0.0000 ( 4821 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0805 -4.0805 -2.0787 -2.0787 -1.9672 -1.9672 -1.8126 -1.8126 1.5911 1.5911 5.3215 5.3215 14.4475 14.4475 15.8890 15.8890 16.5837 16.5837 17.0453 17.0453 k = 0.0000 0.4783-0.0000 ( 4828 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0803 -4.0803 -2.0791 -2.0791 -1.9668 -1.9668 -1.8131 -1.8131 1.6189 1.6189 5.2783 5.2783 14.4871 14.4871 15.9805 15.9805 16.5839 16.5839 16.9952 16.9952 k = 0.0000 0.4891-0.0000 ( 4828 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0802 -4.0802 -2.0792 -2.0792 -1.9666 -1.9666 -1.8133 -1.8133 1.6360 1.6360 5.2520 5.2520 14.5116 14.5116 16.0443 16.0443 16.5840 16.5840 16.9644 16.9644 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0801 -4.0801 -2.0793 -2.0793 -1.9665 -1.9665 -1.8134 -1.8134 1.6417 1.6417 5.2432 5.2432 14.5199 14.5199 16.0677 16.0677 16.5840 16.5840 16.9540 16.9540 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0801 -4.0801 -2.0793 -2.0793 -1.9665 -1.9665 -1.8134 -1.8134 1.6417 1.6417 5.2432 5.2432 14.5199 14.5199 16.0677 16.0677 16.5840 16.5840 16.9540 16.9540 k = 0.0109 0.5000-0.0000 ( 4828 PWs) bands (ev): -38.0956 -38.0956 -4.1603 -4.1603 -4.0801 -4.0801 -2.0792 -2.0792 -1.9663 -1.9663 -1.8136 -1.8136 1.6430 1.6430 5.2445 5.2445 14.5071 14.5071 16.0213 16.0213 16.6373 16.6373 16.9265 16.9265 k = 0.0217 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0956 -38.0956 -4.1600 -4.1600 -4.0800 -4.0800 -2.0789 -2.0789 -1.9656 -1.9656 -1.8142 -1.8142 1.6468 1.6468 5.2483 5.2483 14.4677 14.4677 15.9210 15.9210 16.7535 16.7535 16.8352 16.8352 k = 0.0326 0.5000-0.0000 ( 4820 PWs) bands (ev): -38.0956 -38.0956 -4.1596 -4.1596 -4.0799 -4.0799 -2.0785 -2.0785 -1.9645 -1.9645 -1.8151 -1.8151 1.6533 1.6533 5.2547 5.2547 14.3999 14.3999 15.8130 15.8130 16.6865 16.6865 16.9061 16.9061 k = 0.0435 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0956 -38.0956 -4.1589 -4.1589 -4.0797 -4.0797 -2.0779 -2.0779 -1.9631 -1.9631 -1.8164 -1.8164 1.6622 1.6622 5.2637 5.2637 14.3020 14.3020 15.7180 15.7180 16.5352 16.5352 16.9863 16.9863 k = 0.0543 0.5000-0.0000 ( 4820 PWs) bands (ev): -38.0956 -38.0956 -4.1581 -4.1581 -4.0794 -4.0794 -2.0771 -2.0771 -1.9612 -1.9612 -1.8180 -1.8180 1.6738 1.6738 5.2751 5.2751 14.1743 14.1743 15.6439 15.6439 16.3763 16.3763 17.0005 17.0005 k = 0.0652 0.5000-0.0000 ( 4820 PWs) bands (ev): -38.0956 -38.0956 -4.1571 -4.1571 -4.0791 -4.0791 -2.0762 -2.0762 -1.9589 -1.9589 -1.8198 -1.8198 1.6880 1.6880 5.2890 5.2890 14.0194 14.0194 15.5918 15.5918 16.2145 16.2145 17.0092 17.0092 k = 0.0761 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0956 -38.0956 -4.1560 -4.1560 -4.0787 -4.0787 -2.0751 -2.0751 -1.9562 -1.9562 -1.8220 -1.8220 1.7048 1.7048 5.3054 5.3054 13.8421 13.8421 15.5597 15.5597 16.0521 16.0521 17.0181 17.0181 k = 0.0870 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0955 -38.0955 -4.1547 -4.1547 -4.0783 -4.0783 -2.0739 -2.0739 -1.9532 -1.9532 -1.8243 -1.8243 1.7243 1.7243 5.3241 5.3241 13.6471 13.6471 15.5434 15.5434 15.8911 15.8911 17.0279 17.0279 k = 0.0978 0.5000-0.0000 ( 4830 PWs) bands (ev): -38.0955 -38.0955 -4.1534 -4.1534 -4.0778 -4.0778 -2.0726 -2.0726 -1.9500 -1.9500 -1.8268 -1.8268 1.7464 1.7464 5.3451 5.3451 13.4391 13.4391 15.5364 15.5364 15.7355 15.7355 17.0388 17.0388 k = 0.1087 0.5000-0.0000 ( 4826 PWs) bands (ev): -38.0955 -38.0955 -4.1519 -4.1519 -4.0773 -4.0773 -2.0711 -2.0711 -1.9465 -1.9465 -1.8293 -1.8293 1.7713 1.7713 5.3684 5.3684 13.2215 13.2215 15.5069 15.5069 15.6149 15.6149 17.0507 17.0507 k = 0.1196 0.5000-0.0000 ( 4820 PWs) bands (ev): -38.0954 -38.0954 -4.1504 -4.1504 -4.0768 -4.0768 -2.0696 -2.0696 -1.9429 -1.9429 -1.8317 -1.8317 1.7989 1.7989 5.3939 5.3939 12.9972 12.9972 15.3833 15.3833 15.5989 15.5989 17.0638 17.0638 k = 0.1304 0.5000-0.0000 ( 4818 PWs) bands (ev): -38.0954 -38.0954 -4.1489 -4.1489 -4.0762 -4.0762 -2.0679 -2.0679 -1.9393 -1.9393 -1.8340 -1.8340 1.8293 1.8293 5.4215 5.4215 12.7681 12.7681 15.2317 15.2317 15.6204 15.6204 17.0780 17.0780 k = 0.1413 0.5000-0.0000 ( 4814 PWs) bands (ev): -38.0953 -38.0953 -4.1474 -4.1474 -4.0755 -4.0755 -2.0662 -2.0662 -1.9358 -1.9358 -1.8359 -1.8359 1.8625 1.8625 5.4510 5.4510 12.5360 12.5360 15.0778 15.0778 15.6527 15.6527 17.0933 17.0933 k = 0.1522 0.5000-0.0000 ( 4830 PWs) bands (ev): -38.0953 -38.0953 -4.1459 -4.1459 -4.0748 -4.0748 -2.0645 -2.0645 -1.9327 -1.9327 -1.8372 -1.8372 1.8985 1.8985 5.4825 5.4825 12.3018 12.3018 14.9249 14.9249 15.6919 15.6919 17.1096 17.1096 k = 0.1630 0.5000-0.0000 ( 4834 PWs) bands (ev): -38.0953 -38.0953 -4.1444 -4.1444 -4.0742 -4.0742 -2.0626 -2.0626 -1.9301 -1.9301 -1.8377 -1.8377 1.9374 1.9374 5.5158 5.5158 12.0666 12.0666 14.7738 14.7738 15.7366 15.7366 17.1270 17.1270 k = 0.1739 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0952 -38.0952 -4.1429 -4.1429 -4.0735 -4.0735 -2.0608 -2.0608 -1.9284 -1.9284 -1.8371 -1.8371 1.9793 1.9793 5.5507 5.5507 11.8311 11.8311 14.6249 14.6249 15.7859 15.7859 17.1454 17.1454 k = 0.1848 0.5000-0.0000 ( 4824 PWs) bands (ev): -38.0952 -38.0952 -4.1414 -4.1414 -4.0728 -4.0728 -2.0589 -2.0589 -1.9276 -1.9276 -1.8353 -1.8353 2.0241 2.0241 5.5873 5.5873 11.5959 11.5959 14.4784 14.4784 15.8395 15.8395 17.1647 17.1647 k = 0.1957 0.5000-0.0000 ( 4816 PWs) bands (ev): -38.0951 -38.0951 -4.1401 -4.1401 -4.0721 -4.0721 -2.0569 -2.0569 -1.9279 -1.9279 -1.8322 -1.8322 2.0718 2.0718 5.6252 5.6252 11.3614 11.3614 14.3345 14.3345 15.8967 15.8967 17.1849 17.1849 k = 0.2065 0.5000-0.0000 ( 4816 PWs) bands (ev): -38.0951 -38.0951 -4.1388 -4.1388 -4.0714 -4.0714 -2.0550 -2.0550 -1.9292 -1.9292 -1.8279 -1.8279 2.1226 2.1226 5.6645 5.6645 11.1281 11.1281 14.1934 14.1934 15.9574 15.9574 17.2059 17.2059 k = 0.2174 0.5000-0.0000 ( 4810 PWs) bands (ev): -38.0950 -38.0950 -4.1376 -4.1376 -4.0707 -4.0707 -2.0530 -2.0530 -1.9315 -1.9315 -1.8223 -1.8223 2.1764 2.1764 5.7049 5.7049 10.8964 10.8964 14.0552 14.0552 16.0210 16.0210 17.2277 17.2277 k = 0.2283 0.5000-0.0000 ( 4822 PWs) bands (ev): -38.0950 -38.0950 -4.1364 -4.1364 -4.0701 -4.0701 -2.0511 -2.0511 -1.9346 -1.9346 -1.8158 -1.8158 2.2332 2.2332 5.7462 5.7462 10.6666 10.6666 13.9201 13.9201 16.0873 16.0873 17.2502 17.2502 k = 0.2391 0.5000-0.0000 ( 4818 PWs) bands (ev): -38.0949 -38.0949 -4.1354 -4.1354 -4.0695 -4.0695 -2.0491 -2.0491 -1.9384 -1.9384 -1.8083 -1.8083 2.2930 2.2930 5.7884 5.7884 10.4390 10.4390 13.7881 13.7881 16.1560 16.1560 17.2734 17.2734 k = 0.2500 0.5000-0.0000 ( 4810 PWs) bands (ev): -38.0948 -38.0948 -4.1344 -4.1344 -4.0690 -4.0690 -2.0471 -2.0471 -1.9426 -1.9426 -1.8003 -1.8003 2.3559 2.3559 5.8312 5.8312 10.2138 10.2138 13.6593 13.6593 16.2267 16.2267 17.2971 17.2971 k = 0.2609 0.5000-0.0000 ( 4814 PWs) bands (ev): -38.0948 -38.0948 -4.1335 -4.1335 -4.0686 -4.0686 -2.0452 -2.0452 -1.9472 -1.9472 -1.7917 -1.7917 2.4218 2.4218 5.8744 5.8744 9.9914 9.9914 13.5340 13.5340 16.2991 16.2991 17.3213 17.3213 k = 0.2717 0.5000-0.0000 ( 4814 PWs) bands (ev): -38.0947 -38.0947 -4.1327 -4.1327 -4.0682 -4.0682 -2.0433 -2.0433 -1.9520 -1.9520 -1.7827 -1.7827 2.4907 2.4907 5.9177 5.9177 9.7721 9.7721 13.4123 13.4123 16.3729 16.3729 17.3459 17.3459 k = 0.2826 0.5000-0.0000 ( 4814 PWs) bands (ev): -38.0947 -38.0947 -4.1320 -4.1320 -4.0679 -4.0679 -2.0414 -2.0414 -1.9570 -1.9570 -1.7735 -1.7735 2.5625 2.5625 5.9611 5.9611 9.5561 9.5561 13.2943 13.2943 16.4478 16.4478 17.3707 17.3707 k = 0.2935 0.5000-0.0000 ( 4810 PWs) bands (ev): -38.0946 -38.0946 -4.1314 -4.1314 -4.0676 -4.0676 -2.0396 -2.0396 -1.9621 -1.9621 -1.7642 -1.7642 2.6372 2.6372 6.0041 6.0041 9.3437 9.3437 13.1802 13.1802 16.5232 16.5232 17.3957 17.3957 k = 0.3043 0.5000-0.0000 ( 4810 PWs) bands (ev): -38.0946 -38.0946 -4.1308 -4.1308 -4.0674 -4.0674 -2.0378 -2.0378 -1.9672 -1.9672 -1.7548 -1.7548 2.7146 2.7146 6.0466 6.0466 9.1353 9.1353 13.0700 13.0700 16.5989 16.5989 17.4207 17.4207 k = 0.3152 0.5000-0.0000 ( 4808 PWs) bands (ev): -38.0945 -38.0945 -4.1303 -4.1303 -4.0673 -4.0673 -2.0361 -2.0361 -1.9722 -1.9722 -1.7455 -1.7455 2.7946 2.7946 6.0882 6.0882 8.9312 8.9312 12.9641 12.9641 16.6743 16.6743 17.4457 17.4457 k = 0.3261 0.5000-0.0000 ( 4804 PWs) bands (ev): -38.0945 -38.0945 -4.1298 -4.1298 -4.0673 -4.0673 -2.0344 -2.0344 -1.9772 -1.9772 -1.7363 -1.7363 2.8771 2.8771 6.1285 6.1285 8.7319 8.7319 12.8626 12.8626 16.7490 16.7490 17.4704 17.4704 k = 0.3370 0.5000-0.0000 ( 4804 PWs) bands (ev): -38.0944 -38.0944 -4.1294 -4.1294 -4.0673 -4.0673 -2.0328 -2.0328 -1.9820 -1.9820 -1.7273 -1.7273 2.9619 2.9619 6.1672 6.1672 8.5379 8.5379 12.7656 12.7656 16.8225 16.8225 17.4948 17.4948 k = 0.3478 0.5000-0.0000 ( 4804 PWs) bands (ev): -38.0944 -38.0944 -4.1291 -4.1291 -4.0674 -4.0674 -2.0312 -2.0312 -1.9866 -1.9866 -1.7185 -1.7185 3.0486 3.0486 6.2039 6.2039 8.3497 8.3497 12.6734 12.6734 16.8944 16.8944 17.5187 17.5187 k = 0.3587 0.5000-0.0000 ( 4804 PWs) bands (ev): -38.0943 -38.0943 -4.1288 -4.1288 -4.0675 -4.0675 -2.0297 -2.0297 -1.9911 -1.9911 -1.7101 -1.7101 3.1369 3.1369 6.2379 6.2379 8.1681 8.1681 12.5862 12.5862 16.9639 16.9639 17.5419 17.5419 k = 0.3696 0.5000-0.0000 ( 4802 PWs) bands (ev): -38.0943 -38.0943 -4.1285 -4.1285 -4.0677 -4.0677 -2.0284 -2.0284 -1.9953 -1.9953 -1.7021 -1.7021 3.2265 3.2265 6.2687 6.2687 7.9939 7.9939 12.5043 12.5043 17.0307 17.0307 17.5643 17.5643 k = 0.3804 0.5000-0.0000 ( 4798 PWs) bands (ev): -38.0942 -38.0942 -4.1283 -4.1283 -4.0679 -4.0679 -2.0271 -2.0271 -1.9992 -1.9992 -1.6945 -1.6945 3.3168 3.3168 6.2956 6.2956 7.8283 7.8283 12.4277 12.4277 17.0942 17.0942 17.5858 17.5858 k = 0.3913 0.5000-0.0000 ( 4798 PWs) bands (ev): -38.0942 -38.0942 -4.1281 -4.1281 -4.0681 -4.0681 -2.0258 -2.0258 -2.0029 -2.0029 -1.6874 -1.6874 3.4070 3.4070 6.3176 6.3176 7.6726 7.6726 12.3568 12.3568 17.1539 17.1539 17.6061 17.6061 k = 0.4022 0.5000-0.0000 ( 4798 PWs) bands (ev): -38.0942 -38.0942 -4.1280 -4.1280 -4.0683 -4.0683 -2.0247 -2.0247 -2.0063 -2.0063 -1.6809 -1.6809 3.4965 3.4965 6.3338 6.3338 7.5284 7.5284 12.2918 12.2918 17.2092 17.2092 17.6250 17.6250 k = 0.4130 0.5000-0.0000 ( 4792 PWs) bands (ev): -38.0941 -38.0941 -4.1279 -4.1279 -4.0686 -4.0686 -2.0237 -2.0237 -2.0094 -2.0094 -1.6749 -1.6749 3.5842 3.5842 6.3429 6.3429 7.3978 7.3978 12.2328 12.2328 17.2597 17.2597 17.6425 17.6425 k = 0.4239 0.5000-0.0000 ( 4792 PWs) bands (ev): -38.0941 -38.0941 -4.1278 -4.1278 -4.0688 -4.0688 -2.0229 -2.0229 -2.0121 -2.0121 -1.6696 -1.6696 3.6688 3.6688 6.3438 6.3438 7.2830 7.2830 12.1803 12.1803 17.3051 17.3051 17.6584 17.6584 k = 0.4348 0.5000-0.0000 ( 4800 PWs) bands (ev): -38.0941 -38.0941 -4.1277 -4.1277 -4.0690 -4.0690 -2.0221 -2.0221 -2.0145 -2.0145 -1.6649 -1.6649 3.7488 3.7488 6.3359 6.3359 7.1860 7.1860 12.1342 12.1342 17.3449 17.3449 17.6725 17.6725 k = 0.4457 0.5000-0.0000 ( 4804 PWs) bands (ev): -38.0941 -38.0941 -4.1276 -4.1276 -4.0692 -4.0692 -2.0215 -2.0215 -2.0165 -2.0165 -1.6608 -1.6608 3.8224 3.8224 6.3196 6.3196 7.1080 7.1080 12.0948 12.0948 17.3790 17.3790 17.6847 17.6847 k = 0.4565 0.5000-0.0000 ( 4800 PWs) bands (ev): -38.0941 -38.0941 -4.1276 -4.1276 -4.0694 -4.0694 -2.0210 -2.0210 -2.0181 -2.0181 -1.6575 -1.6575 3.8874 3.8874 6.2970 6.2970 7.0488 7.0488 12.0624 12.0624 17.4071 17.4071 17.6949 17.6949 k = 0.4674 0.5000-0.0000 ( 4796 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0695 -4.0695 -2.0209 -2.0209 -2.0191 -2.0191 -1.6549 -1.6549 3.9414 3.9414 6.2719 6.2719 7.0069 7.0069 12.0370 12.0370 17.4291 17.4291 17.7029 17.7029 k = 0.4783 0.5000-0.0000 ( 4800 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0696 -4.0696 -2.0212 -2.0212 -2.0195 -2.0195 -1.6530 -1.6530 3.9822 3.9822 6.2492 6.2492 6.9797 6.9797 12.0188 12.0188 17.4449 17.4449 17.7087 17.7087 k = 0.4891 0.5000-0.0000 ( 4808 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0216 -2.0216 -2.0195 -2.0195 -1.6519 -1.6519 4.0077 4.0077 6.2335 6.2335 6.9646 6.9646 12.0078 12.0078 17.4543 17.4543 17.7122 17.7122 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0218 -2.0218 -2.0194 -2.0194 -1.6515 -1.6515 4.0164 4.0164 6.2278 6.2278 6.9598 6.9598 12.0041 12.0041 17.4575 17.4575 17.7134 17.7134 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0218 -2.0218 -2.0194 -2.0194 -1.6515 -1.6515 4.0164 4.0164 6.2278 6.2278 6.9598 6.9598 12.0041 12.0041 17.4575 17.4575 17.7134 17.7134 k = 0.4923 0.4923-0.0000 ( 4806 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0216 -2.0216 -2.0195 -2.0195 -1.6519 -1.6519 4.0077 4.0077 6.2335 6.2335 6.9645 6.9645 12.0078 12.0078 17.4543 17.4543 17.7122 17.7122 k = 0.4846 0.4846-0.0000 ( 4804 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0211 -2.0211 -2.0195 -2.0195 -1.6530 -1.6530 3.9820 3.9820 6.2503 6.2503 6.9789 6.9789 12.0188 12.0188 17.4440 17.4440 17.7095 17.7095 k = 0.4769 0.4769-0.0000 ( 4800 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0695 -4.0695 -2.0204 -2.0204 -2.0196 -2.0196 -1.6549 -1.6549 3.9404 3.9404 6.2770 6.2770 7.0028 7.0028 12.0372 12.0372 17.4249 17.4249 17.7070 17.7070 k = 0.4692 0.4692-0.0000 ( 4802 PWs) bands (ev): -38.0941 -38.0941 -4.1276 -4.1276 -4.0694 -4.0694 -2.0199 -2.0199 -2.0193 -2.0193 -1.6575 -1.6575 3.8844 3.8844 6.3120 6.3120 7.0363 7.0363 12.0630 12.0630 17.3951 17.3951 17.7070 17.7070 k = 0.4615 0.4615-0.0000 ( 4804 PWs) bands (ev): -38.0941 -38.0941 -4.1276 -4.1276 -4.0692 -4.0692 -2.0200 -2.0200 -2.0179 -2.0179 -1.6608 -1.6608 3.8159 3.8159 6.3538 6.3538 7.0791 7.0791 12.0962 12.0962 17.3529 17.3529 17.7111 17.7111 k = 0.4538 0.4538-0.0000 ( 4806 PWs) bands (ev): -38.0941 -38.0941 -4.1277 -4.1277 -4.0690 -4.0690 -2.0203 -2.0203 -2.0163 -2.0163 -1.6648 -1.6648 3.7368 3.7368 6.4005 6.4005 7.1309 7.1309 12.1368 12.1368 17.2978 17.2978 17.7205 17.7205 k = 0.4462 0.4462-0.0000 ( 4798 PWs) bands (ev): -38.0941 -38.0941 -4.1277 -4.1277 -4.0688 -4.0688 -2.0206 -2.0206 -2.0143 -2.0143 -1.6695 -1.6695 3.6489 3.6489 6.4510 6.4510 7.1912 7.1912 12.1849 12.1849 17.2305 17.2305 17.7351 17.7351 k = 0.4385 0.4385-0.0000 ( 4802 PWs) bands (ev): -38.0941 -38.0941 -4.1278 -4.1278 -4.0685 -4.0685 -2.0209 -2.0209 -2.0121 -2.0121 -1.6748 -1.6748 3.5539 3.5539 6.5042 6.5042 7.2592 7.2592 12.2405 12.2405 17.1518 17.1518 17.7545 17.7545 k = 0.4308 0.4308-0.0000 ( 4806 PWs) bands (ev): -38.0942 -38.0942 -4.1279 -4.1279 -4.0683 -4.0683 -2.0213 -2.0213 -2.0096 -2.0096 -1.6807 -1.6807 3.4530 3.4530 6.5595 6.5595 7.3341 7.3341 12.3036 12.3036 17.0631 17.0631 17.7781 17.7781 k = 0.4231 0.4231-0.0000 ( 4802 PWs) bands (ev): -38.0942 -38.0942 -4.1280 -4.1280 -4.0681 -4.0681 -2.0217 -2.0217 -2.0068 -2.0068 -1.6872 -1.6872 3.3476 3.3476 6.6167 6.6167 7.4148 7.4148 12.3742 12.3742 16.9657 16.9657 17.8055 17.8055 k = 0.4154 0.4154-0.0000 ( 4808 PWs) bands (ev): -38.0943 -38.0943 -4.1282 -4.1282 -4.0678 -4.0678 -2.0222 -2.0222 -2.0038 -2.0038 -1.6941 -1.6941 3.2387 3.2387 6.6756 6.6756 7.5004 7.5004 12.4524 12.4524 16.8609 16.8609 17.8359 17.8359 k = 0.4077 0.4077-0.0000 ( 4816 PWs) bands (ev): -38.0943 -38.0943 -4.1283 -4.1283 -4.0676 -4.0676 -2.0227 -2.0227 -2.0005 -2.0005 -1.7015 -1.7015 3.1272 3.1272 6.7364 6.7364 7.5898 7.5898 12.5381 12.5381 16.7498 16.7498 17.8688 17.8688 k = 0.4000 0.4000-0.0000 ( 4817 PWs) bands (ev): -38.0943 -38.0943 -4.1285 -4.1285 -4.0674 -4.0674 -2.0232 -2.0232 -1.9970 -1.9970 -1.7093 -1.7093 3.0137 3.0137 6.7992 6.7992 7.6821 7.6821 12.6312 12.6312 16.6334 16.6334 17.9035 17.9035 k = 0.3923 0.3923-0.0000 ( 4817 PWs) bands (ev): -38.0944 -38.0944 -4.1286 -4.1286 -4.0673 -4.0673 -2.0237 -2.0237 -1.9933 -1.9933 -1.7175 -1.7175 2.8989 2.8989 6.8641 6.8641 7.7767 7.7767 12.7317 12.7317 16.5128 16.5128 17.9392 17.9392 k = 0.3846 0.3846-0.0000 ( 4809 PWs) bands (ev): -38.0944 -38.0944 -4.1288 -4.1288 -4.0672 -4.0672 -2.0243 -2.0243 -1.9894 -1.9894 -1.7260 -1.7260 2.7833 2.7833 6.9313 6.9313 7.8727 7.8727 12.8394 12.8394 16.3889 16.3889 17.9746 17.9746 k = 0.3769 0.3769-0.0000 ( 4811 PWs) bands (ev): -38.0945 -38.0945 -4.1291 -4.1291 -4.0672 -4.0672 -2.0249 -2.0249 -1.9853 -1.9853 -1.7347 -1.7347 2.6674 2.6674 7.0009 7.0009 7.9696 7.9696 12.9542 12.9542 16.2623 16.2623 18.0087 18.0087 k = 0.3692 0.3692-0.0000 ( 4813 PWs) bands (ev): -38.0945 -38.0945 -4.1293 -4.1293 -4.0672 -4.0672 -2.0256 -2.0256 -1.9811 -1.9811 -1.7436 -1.7436 2.5515 2.5515 7.0730 7.0730 8.0671 8.0671 13.0760 13.0760 16.1338 16.1338 18.0397 18.0397 k = 0.3615 0.3615-0.0000 ( 4813 PWs) bands (ev): -38.0946 -38.0946 -4.1296 -4.1296 -4.0674 -4.0674 -2.0262 -2.0262 -1.9768 -1.9768 -1.7525 -1.7525 2.4359 2.4359 7.1477 7.1477 8.1647 8.1647 13.2044 13.2044 16.0040 16.0040 18.0661 18.0661 k = 0.3538 0.3538-0.0000 ( 4805 PWs) bands (ev): -38.0947 -38.0947 -4.1298 -4.1298 -4.0676 -4.0676 -2.0269 -2.0269 -1.9723 -1.9723 -1.7615 -1.7615 2.3209 2.3209 7.2250 7.2250 8.2622 8.2622 13.3392 13.3392 15.8735 15.8735 18.0863 18.0863 k = 0.3462 0.3462-0.0000 ( 4801 PWs) bands (ev): -38.0947 -38.0947 -4.1301 -4.1301 -4.0680 -4.0680 -2.0276 -2.0276 -1.9679 -1.9679 -1.7705 -1.7705 2.2068 2.2068 7.3049 7.3049 8.3595 8.3595 13.4800 13.4800 15.7427 15.7427 18.0995 18.0995 k = 0.3385 0.3385-0.0000 ( 4815 PWs) bands (ev): -38.0948 -38.0948 -4.1305 -4.1305 -4.0684 -4.0684 -2.0283 -2.0283 -1.9635 -1.9635 -1.7792 -1.7792 2.0938 2.0938 7.3875 7.3875 8.4564 8.4564 13.6264 13.6264 15.6121 15.6121 18.1057 18.1057 k = 0.3308 0.3308-0.0000 ( 4817 PWs) bands (ev): -38.0949 -38.0949 -4.1308 -4.1308 -4.0690 -4.0690 -2.0290 -2.0290 -1.9592 -1.9592 -1.7878 -1.7878 1.9821 1.9821 7.4728 7.4728 8.5530 8.5530 13.7780 13.7780 15.4823 15.4823 18.1059 18.1059 k = 0.3231 0.3231-0.0000 ( 4809 PWs) bands (ev): -38.0949 -38.0949 -4.1312 -4.1312 -4.0698 -4.0698 -2.0297 -2.0297 -1.9551 -1.9551 -1.7959 -1.7959 1.8718 1.8718 7.5607 7.5607 8.6491 8.6491 13.9339 13.9339 15.3536 15.3536 18.1015 18.1015 k = 0.3154 0.3154-0.0000 ( 4809 PWs) bands (ev): -38.0950 -38.0950 -4.1316 -4.1316 -4.0706 -4.0706 -2.0305 -2.0305 -1.9513 -1.9513 -1.8036 -1.8036 1.7631 1.7631 7.6511 7.6511 8.7449 8.7449 14.0934 14.0934 15.2269 15.2269 18.0942 18.0942 k = 0.3077 0.3077-0.0000 ( 4821 PWs) bands (ev): -38.0951 -38.0951 -4.1321 -4.1321 -4.0716 -4.0716 -2.0312 -2.0312 -1.9479 -1.9479 -1.8106 -1.8106 1.6561 1.6561 7.7440 7.7440 8.8403 8.8403 14.2547 14.2547 15.1032 15.1032 18.0857 18.0857 k = 0.3000 0.3000-0.0000 ( 4825 PWs) bands (ev): -38.0952 -38.0952 -4.1326 -4.1326 -4.0728 -4.0728 -2.0320 -2.0320 -1.9451 -1.9451 -1.8167 -1.8167 1.5509 1.5509 7.8394 7.8394 8.9356 8.9356 14.4145 14.4145 14.9858 14.9858 18.0775 18.0775 k = 0.2923 0.2923-0.0000 ( 4825 PWs) bands (ev): -38.0953 -38.0953 -4.1331 -4.1331 -4.0741 -4.0741 -2.0327 -2.0327 -1.9431 -1.9431 -1.8219 -1.8219 1.4477 1.4477 7.9372 7.9372 9.0307 9.0307 14.5595 14.5595 14.8871 14.8871 18.0708 18.0708 k = 0.2846 0.2846-0.0000 ( 4829 PWs) bands (ev): -38.0953 -38.0953 -4.1336 -4.1336 -4.0756 -4.0756 -2.0335 -2.0335 -1.9420 -1.9420 -1.8258 -1.8258 1.3466 1.3466 8.0372 8.0372 9.1259 9.1259 14.6217 14.6217 14.8743 14.8743 18.0671 18.0671 k = 0.2769 0.2769-0.0000 ( 4825 PWs) bands (ev): -38.0954 -38.0954 -4.1341 -4.1341 -4.0772 -4.0772 -2.0342 -2.0342 -1.9419 -1.9419 -1.8285 -1.8285 1.2475 1.2475 8.1395 8.1395 9.2212 9.2212 14.5537 14.5537 14.9941 14.9941 18.0676 18.0676 k = 0.2692 0.2692-0.0000 ( 4829 PWs) bands (ev): -38.0955 -38.0955 -4.1347 -4.1347 -4.0790 -4.0790 -2.0350 -2.0350 -1.9428 -1.9428 -1.8297 -1.8297 1.1507 1.1507 8.2438 8.2438 9.3167 9.3167 14.4495 14.4495 15.1513 15.1513 18.0737 18.0737 k = 0.2615 0.2615-0.0000 ( 4827 PWs) bands (ev): -38.0956 -38.0956 -4.1353 -4.1353 -4.0810 -4.0810 -2.0358 -2.0358 -1.9449 -1.9449 -1.8296 -1.8296 1.0561 1.0561 8.3502 8.3502 9.4127 9.4127 14.3392 14.3392 15.3144 15.3144 18.0868 18.0868 k = 0.2538 0.2538-0.0000 ( 4827 PWs) bands (ev): -38.0957 -38.0957 -4.1360 -4.1360 -4.0831 -4.0831 -2.0365 -2.0365 -1.9479 -1.9479 -1.8282 -1.8282 0.9639 0.9639 8.4584 8.4584 9.5092 9.5092 14.2286 14.2286 15.4762 15.4762 18.1085 18.1085 k = 0.2462 0.2462-0.0000 ( 4829 PWs) bands (ev): -38.0957 -38.0957 -4.1367 -4.1367 -4.0853 -4.0853 -2.0373 -2.0373 -1.9517 -1.9517 -1.8257 -1.8257 0.8742 0.8742 8.5683 8.5683 9.6064 9.6064 14.1194 14.1194 15.6330 15.6330 18.1405 18.1405 k = 0.2385 0.2385-0.0000 ( 4821 PWs) bands (ev): -38.0958 -38.0958 -4.1374 -4.1374 -4.0877 -4.0877 -2.0380 -2.0380 -1.9561 -1.9561 -1.8224 -1.8224 0.7868 0.7868 8.6798 8.6798 9.7043 9.7043 14.0122 14.0122 15.7823 15.7823 18.1848 18.1848 k = 0.2308 0.2308-0.0000 ( 4823 PWs) bands (ev): -38.0959 -38.0959 -4.1381 -4.1381 -4.0902 -4.0902 -2.0388 -2.0388 -1.9610 -1.9610 -1.8183 -1.8183 0.7020 0.7020 8.7928 8.7928 9.8031 9.8031 13.9076 13.9076 15.9217 15.9217 18.2429 18.2429 k = 0.2231 0.2231-0.0000 ( 4813 PWs) bands (ev): -38.0960 -38.0960 -4.1388 -4.1388 -4.0928 -4.0928 -2.0395 -2.0395 -1.9661 -1.9661 -1.8136 -1.8136 0.6198 0.6198 8.9071 8.9071 9.9029 9.9029 13.8057 13.8057 16.0489 16.0489 18.3163 18.3163 k = 0.2154 0.2154-0.0000 ( 4811 PWs) bands (ev): -38.0961 -38.0961 -4.1396 -4.1396 -4.0955 -4.0955 -2.0402 -2.0402 -1.9713 -1.9713 -1.8086 -1.8086 0.5401 0.5401 9.0224 9.0224 10.0038 10.0038 13.7067 13.7067 16.1625 16.1625 18.4058 18.4058 k = 0.2077 0.2077-0.0000 ( 4809 PWs) bands (ev): -38.0961 -38.0961 -4.1404 -4.1404 -4.0983 -4.0983 -2.0409 -2.0409 -1.9766 -1.9766 -1.8032 -1.8032 0.4631 0.4631 9.1387 9.1387 10.1058 10.1058 13.6109 13.6109 16.2614 16.2614 18.5112 18.5112 k = 0.2000 0.2000-0.0000 ( 4797 PWs) bands (ev): -38.0962 -38.0962 -4.1412 -4.1412 -4.1012 -4.1012 -2.0416 -2.0416 -1.9819 -1.9819 -1.7976 -1.7976 0.3888 0.3888 9.2557 9.2557 10.2091 10.2091 13.5184 13.5184 16.3455 16.3455 18.6304 18.6304 k = 0.1923 0.1923-0.0000 ( 4803 PWs) bands (ev): -38.0963 -38.0963 -4.1421 -4.1421 -4.1042 -4.1042 -2.0424 -2.0424 -1.9871 -1.9871 -1.7920 -1.7920 0.3172 0.3172 9.3731 9.3731 10.3136 10.3136 13.4294 13.4294 16.4153 16.4153 18.7587 18.7587 k = 0.1846 0.1846-0.0000 ( 4811 PWs) bands (ev): -38.0964 -38.0964 -4.1429 -4.1429 -4.1073 -4.1073 -2.0430 -2.0430 -1.9922 -1.9922 -1.7862 -1.7862 0.2483 0.2483 9.4907 9.4907 10.4195 10.4195 13.3439 13.3439 16.4720 16.4720 18.8854 18.8854 k = 0.1769 0.1769-0.0000 ( 4815 PWs) bands (ev): -38.0965 -38.0965 -4.1438 -4.1438 -4.1104 -4.1104 -2.0437 -2.0437 -1.9971 -1.9971 -1.7804 -1.7804 0.1822 0.1822 9.6083 9.6083 10.5266 10.5266 13.2622 13.2622 16.5173 16.5173 18.9847 18.9847 k = 0.1692 0.1692-0.0000 ( 4815 PWs) bands (ev): -38.0965 -38.0965 -4.1447 -4.1447 -4.1135 -4.1135 -2.0444 -2.0444 -2.0019 -2.0019 -1.7746 -1.7746 0.1188 0.1188 9.7255 9.7255 10.6351 10.6351 13.1843 13.1843 16.5528 16.5528 19.0074 19.0074 k = 0.1615 0.1615-0.0000 ( 4815 PWs) bands (ev): -38.0966 -38.0966 -4.1456 -4.1456 -4.1166 -4.1166 -2.0450 -2.0450 -2.0064 -2.0064 -1.7689 -1.7689 0.0582 0.0582 9.8420 9.8420 10.7448 10.7448 13.1104 13.1104 16.5800 16.5800 18.9347 18.9347 k = 0.1538 0.1538-0.0000 ( 4817 PWs) bands (ev): -38.0967 -38.0967 -4.1465 -4.1465 -4.1197 -4.1197 -2.0457 -2.0457 -2.0108 -2.0108 -1.7634 -1.7634 0.0005 0.0005 9.9573 9.9573 10.8557 10.8557 13.0408 13.0408 16.6006 16.6006 18.8083 18.8083 k = 0.1462 0.1462-0.0000 ( 4821 PWs) bands (ev): -38.0967 -38.0967 -4.1473 -4.1473 -4.1228 -4.1228 -2.0463 -2.0463 -2.0149 -2.0149 -1.7579 -1.7579 -0.0545 -0.0545 10.0712 10.0712 10.9677 10.9677 12.9755 12.9755 16.6157 16.6157 18.6605 18.6605 k = 0.1385 0.1385-0.0000 ( 4817 PWs) bands (ev): -38.0968 -38.0968 -4.1482 -4.1482 -4.1258 -4.1258 -2.0469 -2.0469 -2.0188 -2.0188 -1.7526 -1.7526 -0.1066 -0.1066 10.1832 10.1832 11.0807 11.0807 12.9147 12.9147 16.6265 16.6265 18.5046 18.5046 k = 0.1308 0.1308-0.0000 ( 4825 PWs) bands (ev): -38.0969 -38.0969 -4.1491 -4.1491 -4.1288 -4.1288 -2.0475 -2.0475 -2.0225 -2.0225 -1.7475 -1.7475 -0.1558 -0.1558 10.2927 10.2927 11.1944 11.1944 12.8587 12.8587 16.6338 16.6338 18.3462 18.3462 k = 0.1231 0.1231-0.0000 ( 4819 PWs) bands (ev): -38.0969 -38.0969 -4.1499 -4.1499 -4.1317 -4.1317 -2.0480 -2.0480 -2.0260 -2.0260 -1.7425 -1.7425 -0.2022 -0.2022 10.3992 10.3992 11.3086 11.3086 12.8076 12.8076 16.6384 16.6384 18.1881 18.1881 k = 0.1154 0.1154-0.0000 ( 4819 PWs) bands (ev): -38.0970 -38.0970 -4.1508 -4.1508 -4.1346 -4.1346 -2.0486 -2.0486 -2.0292 -2.0292 -1.7378 -1.7378 -0.2458 -0.2458 10.5022 10.5022 11.4229 11.4229 12.7616 12.7616 16.6409 16.6409 18.0322 18.0322 k = 0.1077 0.1077-0.0000 ( 4825 PWs) bands (ev): -38.0970 -38.0970 -4.1516 -4.1516 -4.1373 -4.1373 -2.0491 -2.0491 -2.0322 -2.0322 -1.7334 -1.7334 -0.2865 -0.2865 10.6011 10.6011 11.5370 11.5370 12.7211 12.7211 16.6418 16.6418 17.8796 17.8796 k = 0.1000 0.1000-0.0000 ( 4829 PWs) bands (ev): -38.0971 -38.0971 -4.1524 -4.1524 -4.1399 -4.1399 -2.0495 -2.0495 -2.0351 -2.0351 -1.7291 -1.7291 -0.3244 -0.3244 10.6951 10.6951 11.6503 11.6503 12.6860 12.6860 16.6414 16.6414 17.7313 17.7313 k = 0.0923 0.0923-0.0000 ( 4835 PWs) bands (ev): -38.0972 -38.0972 -4.1531 -4.1531 -4.1424 -4.1424 -2.0500 -2.0500 -2.0377 -2.0377 -1.7252 -1.7252 -0.3594 -0.3594 10.7837 10.7837 11.7624 11.7624 12.6567 12.6567 16.6401 16.6401 17.5882 17.5882 k = 0.0846 0.0846-0.0000 ( 4835 PWs) bands (ev): -38.0972 -38.0972 -4.1538 -4.1538 -4.1447 -4.1447 -2.0504 -2.0504 -2.0400 -2.0400 -1.7215 -1.7215 -0.3916 -0.3916 10.8661 10.8661 11.8724 11.8724 12.6331 12.6331 16.6381 16.6381 17.4513 17.4513 k = 0.0769 0.0769-0.0000 ( 4827 PWs) bands (ev): -38.0972 -38.0972 -4.1545 -4.1545 -4.1469 -4.1469 -2.0508 -2.0508 -2.0422 -2.0422 -1.7181 -1.7181 -0.4210 -0.4210 10.9418 10.9418 11.9795 11.9795 12.6153 12.6153 16.6357 16.6357 17.3215 17.3215 k = 0.0692 0.0692-0.0000 ( 4833 PWs) bands (ev): -38.0973 -38.0973 -4.1551 -4.1551 -4.1489 -4.1489 -2.0511 -2.0511 -2.0442 -2.0442 -1.7150 -1.7150 -0.4475 -0.4475 11.0102 11.0102 12.0827 12.0827 12.6030 12.6030 16.6330 16.6330 17.1997 17.1997 k = 0.0615 0.0615-0.0000 ( 4837 PWs) bands (ev): -38.0973 -38.0973 -4.1557 -4.1557 -4.1507 -4.1507 -2.0514 -2.0514 -2.0460 -2.0460 -1.7122 -1.7122 -0.4712 -0.4712 11.0709 11.0709 12.1810 12.1810 12.5958 12.5958 16.6301 16.6301 17.0869 17.0869 k = 0.0538 0.0538-0.0000 ( 4833 PWs) bands (ev): -38.0973 -38.0973 -4.1562 -4.1562 -4.1524 -4.1524 -2.0517 -2.0517 -2.0475 -2.0475 -1.7098 -1.7098 -0.4921 -0.4921 11.1238 11.1238 12.2731 12.2731 12.5933 12.5933 16.6271 16.6271 16.9842 16.9842 k = 0.0462 0.0462-0.0000 ( 4835 PWs) bands (ev): -38.0974 -38.0974 -4.1566 -4.1566 -4.1538 -4.1538 -2.0520 -2.0520 -2.0489 -2.0489 -1.7076 -1.7076 -0.5102 -0.5102 11.1688 11.1688 12.3575 12.3575 12.5944 12.5944 16.6240 16.6240 16.8927 16.8927 k = 0.0385 0.0385-0.0000 ( 4827 PWs) bands (ev): -38.0974 -38.0974 -4.1570 -4.1570 -4.1550 -4.1550 -2.0522 -2.0522 -2.0500 -2.0500 -1.7058 -1.7058 -0.5255 -0.5255 11.2060 11.2060 12.4327 12.4327 12.5983 12.5983 16.6205 16.6205 16.8137 16.8137 k = 0.0308 0.0308-0.0000 ( 4835 PWs) bands (ev): -38.0974 -38.0974 -4.1573 -4.1573 -4.1561 -4.1561 -2.0523 -2.0523 -2.0510 -2.0510 -1.7043 -1.7043 -0.5380 -0.5380 11.2356 11.2356 12.4971 12.4971 12.6037 12.6037 16.6162 16.6162 16.7485 16.7485 k = 0.0231 0.0231-0.0000 ( 4833 PWs) bands (ev): -38.0974 -38.0974 -4.1576 -4.1576 -4.1569 -4.1569 -2.0525 -2.0525 -2.0517 -2.0517 -1.7031 -1.7031 -0.5477 -0.5477 11.2582 11.2582 12.5492 12.5492 12.6095 12.6095 16.6102 16.6102 16.6993 16.6993 k = 0.0154 0.0154-0.0000 ( 4829 PWs) bands (ev): -38.0974 -38.0974 -4.1577 -4.1577 -4.1574 -4.1574 -2.0525 -2.0525 -2.0522 -2.0522 -1.7023 -1.7023 -0.5546 -0.5546 11.2739 11.2739 12.5876 12.5876 12.6145 12.6145 16.6012 16.6012 16.6679 16.6679 k = 0.0077 0.0077-0.0000 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1578 -4.1578 -4.1578 -4.1578 -2.0526 -2.0526 -2.0525 -2.0525 -1.7017 -1.7017 -0.5588 -0.5588 11.2833 11.2833 12.6112 12.6112 12.6179 12.6179 16.5917 16.5917 16.6529 16.6529 k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1579 -4.1579 -2.0526 -2.0526 -2.0526 -2.0526 -1.7016 -1.7016 -0.5602 -0.5602 11.2863 11.2863 12.6191 12.6191 12.6191 12.6191 16.5875 16.5875 16.6488 16.6488 k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1579 -4.1579 -4.1579 -4.1579 -2.0526 -2.0526 -2.0526 -2.0526 -1.7016 -1.7016 -0.5602 -0.5602 11.2863 11.2863 12.6191 12.6191 12.6191 12.6191 16.5875 16.5875 16.6488 16.6488 k = 0.0063 0.0062 0.0062 ( 4801 PWs) bands (ev): -38.0974 -38.0974 -4.1578 -4.1578 -4.1578 -4.1578 -2.0526 -2.0526 -2.0525 -2.0525 -1.7017 -1.7017 -0.5588 -0.5588 11.2833 11.2833 12.6138 12.6138 12.6153 12.6153 16.5919 16.5919 16.6556 16.6561 k = 0.0125 0.0125 0.0125 ( 4819 PWs) bands (ev): -38.0974 -38.0974 -4.1576 -4.1576 -4.1575 -4.1575 -2.0525 -2.0525 -2.0523 -2.0523 -1.7022 -1.7022 -0.5547 -0.5547 11.2742 11.2742 12.5982 12.5982 12.6040 12.6040 16.6049 16.6049 16.6751 16.6751 k = 0.0187 0.0187 0.0187 ( 4831 PWs) bands (ev): -38.0974 -38.0974 -4.1573 -4.1573 -4.1571 -4.1571 -2.0524 -2.0524 -2.0518 -2.0518 -1.7031 -1.7031 -0.5478 -0.5478 11.2592 11.2592 12.5725 12.5725 12.5853 12.5853 16.6264 16.6264 16.7078 16.7078 k = 0.0250 0.0250 0.0250 ( 4837 PWs) bands (ev): -38.0974 -38.0974 -4.1569 -4.1569 -4.1565 -4.1565 -2.0521 -2.0521 -2.0512 -2.0512 -1.7042 -1.7042 -0.5382 -0.5382 11.2383 11.2383 12.5373 12.5373 12.5598 12.5598 16.6559 16.6559 16.7533 16.7533 k = 0.0312 0.0312 0.0312 ( 4843 PWs) bands (ev): -38.0974 -38.0974 -4.1563 -4.1563 -4.1558 -4.1558 -2.0519 -2.0519 -2.0503 -2.0503 -1.7057 -1.7057 -0.5259 -0.5259 11.2119 11.2119 12.4934 12.4934 12.5279 12.5279 16.6932 16.6932 16.8111 16.8111 k = 0.0375 0.0375 0.0375 ( 4843 PWs) bands (ev): -38.0974 -38.0974 -4.1556 -4.1556 -4.1548 -4.1548 -2.0515 -2.0515 -2.0493 -2.0493 -1.7076 -1.7076 -0.5107 -0.5107 11.1801 11.1801 12.4415 12.4415 12.4902 12.4902 16.7380 16.7380 16.8805 16.8805 k = 0.0437 0.0437 0.0437 ( 4849 PWs) bands (ev): -38.0974 -38.0974 -4.1548 -4.1548 -4.1537 -4.1537 -2.0511 -2.0511 -2.0481 -2.0481 -1.7097 -1.7097 -0.4928 -0.4928 11.1432 11.1432 12.3826 12.3826 12.4472 12.4472 16.7899 16.7899 16.9608 16.9608 k = 0.0500 0.0500 0.0500 ( 4842 PWs) bands (ev): -38.0973 -38.0973 -4.1539 -4.1539 -4.1525 -4.1525 -2.0506 -2.0506 -2.0467 -2.0467 -1.7122 -1.7122 -0.4722 -0.4722 11.1016 11.1016 12.3175 12.3175 12.3996 12.3996 16.8484 16.8484 17.0513 17.0513 k = 0.0563 0.0562 0.0562 ( 4842 PWs) bands (ev): -38.0973 -38.0973 -4.1529 -4.1529 -4.1511 -4.1511 -2.0500 -2.0500 -2.0452 -2.0452 -1.7151 -1.7151 -0.4488 -0.4488 11.0557 11.0557 12.2471 12.2471 12.3481 12.3481 16.9133 16.9133 17.1511 17.1511 k = 0.0625 0.0625 0.0625 ( 4839 PWs) bands (ev): -38.0972 -38.0972 -4.1517 -4.1517 -4.1496 -4.1496 -2.0494 -2.0494 -2.0434 -2.0434 -1.7182 -1.7182 -0.4226 -0.4226 11.0057 11.0057 12.1723 12.1723 12.2932 12.2932 16.9839 16.9839 17.2596 17.2596 k = 0.0688 0.0688 0.0687 ( 4833 PWs) bands (ev): -38.0972 -38.0972 -4.1505 -4.1505 -4.1479 -4.1479 -2.0486 -2.0486 -2.0415 -2.0415 -1.7217 -1.7217 -0.3937 -0.3937 10.9520 10.9520 12.0937 12.0937 12.2355 12.2355 17.0597 17.0597 17.3760 17.3760 k = 0.0750 0.0750 0.0750 ( 4833 PWs) bands (ev): -38.0972 -38.0972 -4.1492 -4.1492 -4.1461 -4.1461 -2.0478 -2.0478 -2.0393 -2.0393 -1.7255 -1.7255 -0.3619 -0.3619 10.8951 10.8951 12.0122 12.0122 12.1754 12.1754 17.1401 17.1401 17.4996 17.4996 k = 0.0813 0.0812 0.0812 ( 4830 PWs) bands (ev): -38.0971 -38.0971 -4.1477 -4.1477 -4.1442 -4.1442 -2.0469 -2.0469 -2.0370 -2.0370 -1.7296 -1.7296 -0.3274 -0.3274 10.8354 10.8354 11.9283 11.9283 12.1134 12.1134 17.2243 17.2243 17.6297 17.6297 k = 0.0875 0.0875 0.0875 ( 4830 PWs) bands (ev): -38.0971 -38.0971 -4.1462 -4.1462 -4.1422 -4.1422 -2.0458 -2.0458 -2.0345 -2.0345 -1.7340 -1.7340 -0.2901 -0.2901 10.7731 10.7731 11.8427 11.8427 12.0498 12.0498 17.3117 17.3117 17.7657 17.7657 k = 0.0938 0.0937 0.0937 ( 4824 PWs) bands (ev): -38.0970 -38.0970 -4.1446 -4.1446 -4.1400 -4.1400 -2.0446 -2.0446 -2.0318 -2.0318 -1.7388 -1.7388 -0.2501 -0.2501 10.7086 10.7086 11.7558 11.7558 11.9851 11.9851 17.4012 17.4012 17.9068 17.9068 k = 0.1000 0.1000 0.1000 ( 4827 PWs) bands (ev): -38.0969 -38.0969 -4.1430 -4.1430 -4.1378 -4.1378 -2.0434 -2.0434 -2.0289 -2.0289 -1.7438 -1.7438 -0.2072 -0.2072 10.6424 10.6424 11.6681 11.6681 11.9195 11.9195 17.4919 17.4919 18.0524 18.0524 k = 0.1062 0.1062 0.1062 ( 4821 PWs) bands (ev): -38.0969 -38.0969 -4.1412 -4.1412 -4.1355 -4.1355 -2.0419 -2.0419 -2.0259 -2.0259 -1.7492 -1.7492 -0.1615 -0.1615 10.5747 10.5747 11.5800 11.5800 11.8533 11.8533 17.5826 17.5826 18.2015 18.2015 k = 0.1125 0.1125 0.1125 ( 4833 PWs) bands (ev): -38.0968 -38.0968 -4.1395 -4.1395 -4.1331 -4.1331 -2.0404 -2.0404 -2.0226 -2.0226 -1.7548 -1.7548 -0.1131 -0.1131 10.5058 10.5058 11.4918 11.4918 11.7866 11.7866 17.6718 17.6718 18.3532 18.3532 k = 0.1187 0.1187 0.1187 ( 4827 PWs) bands (ev): -38.0967 -38.0967 -4.1376 -4.1376 -4.1306 -4.1306 -2.0386 -2.0386 -2.0192 -2.0192 -1.7608 -1.7608 -0.0618 -0.0618 10.4361 10.4361 11.4040 11.4040 11.7196 11.7196 17.7581 17.7581 18.5058 18.5058 k = 0.1250 0.1250 0.1250 ( 4830 PWs) bands (ev): -38.0967 -38.0967 -4.1357 -4.1357 -4.1281 -4.1281 -2.0368 -2.0368 -2.0155 -2.0155 -1.7670 -1.7670 -0.0078 -0.0078 10.3657 10.3657 11.3166 11.3166 11.6526 11.6526 17.8393 17.8393 18.6569 18.6569 k = 0.1313 0.1313 0.1312 ( 4824 PWs) bands (ev): -38.0966 -38.0966 -4.1338 -4.1338 -4.1256 -4.1256 -2.0347 -2.0347 -2.0117 -2.0117 -1.7735 -1.7735 0.0491 0.0491 10.2951 10.2951 11.2301 11.2301 11.5855 11.5855 17.9135 17.9135 18.8014 18.8014 k = 0.1375 0.1375 0.1375 ( 4818 PWs) bands (ev): -38.0965 -38.0965 -4.1319 -4.1319 -4.1230 -4.1230 -2.0325 -2.0325 -2.0077 -2.0077 -1.7803 -1.7803 0.1087 0.1087 10.2244 10.2244 11.1445 11.1445 11.5185 11.5185 17.9781 17.9781 18.9292 18.9292 k = 0.1437 0.1437 0.1437 ( 4818 PWs) bands (ev): -38.0964 -38.0964 -4.1299 -4.1299 -4.1204 -4.1204 -2.0300 -2.0300 -2.0035 -2.0035 -1.7873 -1.7873 0.1711 0.1711 10.1538 10.1538 11.0602 11.0602 11.4518 11.4518 18.0305 18.0305 19.0185 19.0185 k = 0.1500 0.1500 0.1500 ( 4818 PWs) bands (ev): -38.0964 -38.0964 -4.1280 -4.1280 -4.1178 -4.1178 -2.0274 -2.0274 -1.9992 -1.9992 -1.7946 -1.7946 0.2364 0.2364 10.0836 10.0836 10.9773 10.9773 11.3853 11.3853 18.0682 18.0682 19.0363 19.0363 k = 0.1562 0.1562 0.1562 ( 4824 PWs) bands (ev): -38.0963 -38.0963 -4.1260 -4.1260 -4.1152 -4.1152 -2.0246 -2.0246 -1.9946 -1.9946 -1.8021 -1.8021 0.3044 0.3044 10.0138 10.0138 10.8959 10.8959 11.3192 11.3192 18.0886 18.0886 18.9718 18.9718 k = 0.1625 0.1625 0.1625 ( 4836 PWs) bands (ev): -38.0962 -38.0962 -4.1240 -4.1240 -4.1126 -4.1126 -2.0215 -2.0215 -1.9899 -1.9899 -1.8099 -1.8099 0.3751 0.3751 9.9448 9.9448 10.8163 10.8163 11.2536 11.2536 18.0899 18.0899 18.8529 18.8529 k = 0.1688 0.1687 0.1687 ( 4836 PWs) bands (ev): -38.0961 -38.0961 -4.1221 -4.1221 -4.1101 -4.1101 -2.0183 -2.0183 -1.9850 -1.9850 -1.8179 -1.8179 0.4487 0.4487 9.8767 9.8767 10.7384 10.7384 11.1884 11.1884 18.0707 18.0707 18.7079 18.7079 k = 0.1750 0.1750 0.1750 ( 4830 PWs) bands (ev): -38.0960 -38.0960 -4.1202 -4.1202 -4.1076 -4.1076 -2.0148 -2.0148 -1.9799 -1.9799 -1.8261 -1.8261 0.5250 0.5250 9.8096 9.8096 10.6625 10.6625 11.1237 11.1237 18.0303 18.0303 18.5523 18.5523 k = 0.1812 0.1812 0.1812 ( 4824 PWs) bands (ev): -38.0959 -38.0959 -4.1183 -4.1183 -4.1051 -4.1051 -2.0111 -2.0111 -1.9746 -1.9746 -1.8345 -1.8345 0.6041 0.6041 9.7436 9.7436 10.5886 10.5886 11.0595 11.0595 17.9681 17.9681 18.3945 18.3945 k = 0.1875 0.1875 0.1875 ( 4824 PWs) bands (ev): -38.0958 -38.0958 -4.1164 -4.1164 -4.1028 -4.1028 -2.0071 -2.0071 -1.9692 -1.9692 -1.8431 -1.8431 0.6859 0.6859 9.6788 9.6788 10.5168 10.5168 10.9960 10.9960 17.8832 17.8832 18.2407 18.2407 k = 0.1938 0.1937 0.1937 ( 4836 PWs) bands (ev): -38.0957 -38.0957 -4.1146 -4.1146 -4.1005 -4.1005 -2.0029 -2.0029 -1.9636 -1.9636 -1.8519 -1.8519 0.7705 0.7705 9.6154 9.6154 10.4473 10.4473 10.9332 10.9332 17.7747 17.7747 18.0958 18.0958 k = 0.2000 0.2000 0.2000 ( 4836 PWs) bands (ev): -38.0956 -38.0956 -4.1129 -4.1129 -4.0982 -4.0982 -1.9985 -1.9985 -1.9578 -1.9578 -1.8608 -1.8608 0.8578 0.8578 9.5534 9.5534 10.3800 10.3800 10.8710 10.8710 17.6436 17.6436 17.9624 17.9624 k = 0.2062 0.2062 0.2062 ( 4836 PWs) bands (ev): -38.0956 -38.0956 -4.1112 -4.1112 -4.0961 -4.0961 -1.9938 -1.9938 -1.9519 -1.9519 -1.8699 -1.8699 0.9478 0.9478 9.4930 9.4930 10.3152 10.3152 10.8096 10.8096 17.4946 17.4946 17.8388 17.8388 k = 0.2125 0.2125 0.2125 ( 4830 PWs) bands (ev): -38.0955 -38.0955 -4.1096 -4.1096 -4.0941 -4.0941 -1.9890 -1.9890 -1.9458 -1.9458 -1.8790 -1.8790 1.0404 1.0404 9.4342 9.4342 10.2527 10.2527 10.7489 10.7489 17.3338 17.3338 17.7213 17.7213 k = 0.2188 0.2187 0.2187 ( 4830 PWs) bands (ev): -38.0954 -38.0954 -4.1080 -4.1080 -4.0922 -4.0922 -1.9839 -1.9839 -1.9396 -1.9396 -1.8883 -1.8883 1.1358 1.1358 9.3770 9.3770 10.1928 10.1928 10.6891 10.6891 17.1660 17.1660 17.6071 17.6071 k = 0.2250 0.2250 0.2250 ( 4833 PWs) bands (ev): -38.0953 -38.0953 -4.1066 -4.1066 -4.0904 -4.0904 -1.9787 -1.9787 -1.9332 -1.9332 -1.8975 -1.8975 1.2338 1.2338 9.3216 9.3216 10.1354 10.1354 10.6302 10.6302 16.9946 16.9946 17.4946 17.4946 k = 0.2313 0.2312 0.2312 ( 4821 PWs) bands (ev): -38.0952 -38.0952 -4.1052 -4.1052 -4.0888 -4.0888 -1.9734 -1.9734 -1.9267 -1.9267 -1.9067 -1.9067 1.3345 1.3345 9.2679 9.2679 10.0806 10.0806 10.5722 10.5722 16.8215 16.8215 17.3831 17.3831 k = 0.2375 0.2375 0.2375 ( 4824 PWs) bands (ev): -38.0951 -38.0951 -4.1039 -4.1039 -4.0873 -4.0873 -1.9683 -1.9683 -1.9201 -1.9201 -1.9155 -1.9155 1.4377 1.4377 9.2161 9.2161 10.0284 10.0284 10.5151 10.5151 16.6479 16.6479 17.2224 17.2224 k = 0.2437 0.2437 0.2437 ( 4824 PWs) bands (ev): -38.0950 -38.0950 -4.1027 -4.1027 -4.0859 -4.0859 -1.9637 -1.9637 -1.9237 -1.9237 -1.9134 -1.9134 1.5435 1.5435 9.1660 9.1660 9.9789 9.9789 10.4591 10.4591 16.4747 16.4747 17.0293 17.0293 k = 0.2500 0.2500 0.2500 ( 4794 PWs) bands (ev): -38.0948 -38.0948 -4.1016 -4.1016 -4.0847 -4.0847 -1.9607 -1.9607 -1.9301 -1.9301 -1.9065 -1.9065 1.6519 1.6519 9.1179 9.1179 9.9321 9.9321 10.4042 10.4042 16.3024 16.3024 16.8384 16.8384 k = 0.2562 0.2562 0.2562 ( 4812 PWs) bands (ev): -38.0948 -38.0948 -4.1006 -4.1006 -4.0837 -4.0837 -1.9615 -1.9615 -1.9325 -1.9325 -1.8996 -1.8996 1.7627 1.7627 9.0716 9.0716 9.8880 9.8880 10.3505 10.3505 16.1313 16.1313 16.6499 16.6499 k = 0.2625 0.2625 0.2625 ( 4812 PWs) bands (ev): -38.0947 -38.0947 -4.0996 -4.0996 -4.0828 -4.0828 -1.9667 -1.9667 -1.9303 -1.9303 -1.8926 -1.8926 1.8761 1.8761 9.0272 9.0272 9.8467 9.8467 10.2979 10.2979 15.9618 15.9618 16.4638 16.4638 k = 0.2687 0.2687 0.2687 ( 4821 PWs) bands (ev): -38.0946 -38.0946 -4.0988 -4.0988 -4.0820 -4.0820 -1.9746 -1.9746 -1.9253 -1.9253 -1.8855 -1.8855 1.9918 1.9918 8.9847 8.9847 9.8082 9.8082 10.2466 10.2466 15.7942 15.7942 16.2802 16.2802 k = 0.2750 0.2750 0.2750 ( 4821 PWs) bands (ev): -38.0945 -38.0945 -4.0981 -4.0981 -4.0814 -4.0814 -1.9835 -1.9835 -1.9190 -1.9190 -1.8783 -1.8783 2.1099 2.1099 8.9441 8.9441 9.7725 9.7725 10.1967 10.1967 15.6286 15.6286 16.0991 16.0991 k = 0.2812 0.2812 0.2812 ( 4821 PWs) bands (ev): -38.0944 -38.0944 -4.0975 -4.0975 -4.0810 -4.0810 -1.9930 -1.9930 -1.9120 -1.9120 -1.8711 -1.8711 2.2304 2.2304 8.9054 8.9054 9.7396 9.7396 10.1482 10.1482 15.4652 15.4652 15.9205 15.9205 k = 0.2875 0.2875 0.2875 ( 4815 PWs) bands (ev): -38.0943 -38.0943 -4.0970 -4.0970 -4.0807 -4.0807 -2.0026 -2.0026 -1.9046 -1.9046 -1.8638 -1.8638 2.3531 2.3531 8.8685 8.8685 9.7096 9.7096 10.1012 10.1012 15.3043 15.3043 15.7445 15.7445 k = 0.2938 0.2937 0.2937 ( 4827 PWs) bands (ev): -38.0942 -38.0942 -4.0967 -4.0967 -4.0806 -4.0806 -2.0124 -2.0124 -1.8969 -1.8969 -1.8565 -1.8565 2.4779 2.4779 8.8334 8.8334 9.6823 9.6823 10.0558 10.0558 15.1458 15.1458 15.5712 15.5712 k = 0.3000 0.3000 0.3000 ( 4827 PWs) bands (ev): -38.0941 -38.0941 -4.0964 -4.0964 -4.0806 -4.0806 -2.0222 -2.0222 -1.8889 -1.8889 -1.8492 -1.8492 2.6049 2.6049 8.8002 8.8002 9.6579 9.6579 10.0121 10.0121 14.9899 14.9899 15.4006 15.4006 k = 0.3063 0.3062 0.3062 ( 4827 PWs) bands (ev): -38.0940 -38.0940 -4.0962 -4.0962 -4.0808 -4.0808 -2.0320 -2.0320 -1.8808 -1.8808 -1.8419 -1.8419 2.7339 2.7339 8.7687 8.7687 9.6364 9.6364 9.9701 9.9701 14.8368 14.8368 15.2328 15.2328 k = 0.3125 0.3125 0.3125 ( 4827 PWs) bands (ev): -38.0939 -38.0939 -4.0961 -4.0961 -4.0811 -4.0811 -2.0418 -2.0418 -1.8726 -1.8726 -1.8346 -1.8346 2.8649 2.8649 8.7389 8.7389 9.6176 9.6176 9.9300 9.9300 14.6866 14.6866 15.0678 15.0678 k = 0.3187 0.3187 0.3187 ( 4815 PWs) bands (ev): -38.0938 -38.0938 -4.0961 -4.0961 -4.0816 -4.0816 -2.0514 -2.0514 -1.8642 -1.8642 -1.8273 -1.8273 2.9976 2.9976 8.7107 8.7107 9.6017 9.6017 9.8919 9.8919 14.5394 14.5394 14.9056 14.9056 k = 0.3250 0.3250 0.3250 ( 4809 PWs) bands (ev): -38.0937 -38.0937 -4.0961 -4.0961 -4.0822 -4.0822 -2.0610 -2.0610 -1.8557 -1.8557 -1.8201 -1.8201 3.1321 3.1321 8.6841 8.6841 9.5885 9.5885 9.8559 9.8559 14.3952 14.3952 14.7463 14.7463 k = 0.3312 0.3312 0.3312 ( 4809 PWs) bands (ev): -38.0936 -38.0936 -4.0963 -4.0963 -4.0829 -4.0829 -2.0704 -2.0704 -1.8472 -1.8472 -1.8129 -1.8129 3.2682 3.2682 8.6590 8.6590 9.5781 9.5781 9.8220 9.8220 14.2543 14.2543 14.5901 14.5901 k = 0.3375 0.3375 0.3375 ( 4809 PWs) bands (ev): -38.0936 -38.0936 -4.0965 -4.0965 -4.0837 -4.0837 -2.0797 -2.0797 -1.8387 -1.8387 -1.8058 -1.8058 3.4057 3.4057 8.6354 8.6354 9.5704 9.5704 9.7905 9.7905 14.1166 14.1166 14.4368 14.4368 k = 0.3438 0.3437 0.3437 ( 4815 PWs) bands (ev): -38.0935 -38.0935 -4.0968 -4.0968 -4.0846 -4.0846 -2.0889 -2.0889 -1.8302 -1.8302 -1.7989 -1.7989 3.5444 3.5444 8.6130 8.6130 9.5655 9.5655 9.7614 9.7614 13.9823 13.9823 14.2867 14.2867 k = 0.3500 0.3500 0.3500 ( 4809 PWs) bands (ev): -38.0934 -38.0934 -4.0972 -4.0972 -4.0856 -4.0856 -2.0978 -2.0978 -1.8217 -1.8217 -1.7920 -1.7920 3.6843 3.6843 8.5920 8.5920 9.5632 9.5632 9.7348 9.7348 13.8516 13.8516 14.1398 14.1398 k = 0.3563 0.3562 0.3562 ( 4815 PWs) bands (ev): -38.0933 -38.0933 -4.0976 -4.0976 -4.0867 -4.0867 -2.1066 -2.1066 -1.8133 -1.8133 -1.7852 -1.7852 3.8250 3.8250 8.5720 8.5720 9.5634 9.5634 9.7109 9.7109 13.7245 13.7245 13.9962 13.9962 k = 0.3625 0.3625 0.3625 ( 4815 PWs) bands (ev): -38.0933 -38.0933 -4.0981 -4.0981 -4.0878 -4.0878 -2.1151 -2.1151 -1.8050 -1.8050 -1.7786 -1.7786 3.9664 3.9664 8.5532 8.5532 9.5662 9.5662 9.6898 9.6898 13.6011 13.6011 13.8560 13.8560 k = 0.3688 0.3687 0.3687 ( 4809 PWs) bands (ev): -38.0932 -38.0932 -4.0987 -4.0987 -4.0890 -4.0890 -2.1234 -2.1234 -1.7968 -1.7968 -1.7721 -1.7721 4.1082 4.1082 8.5352 8.5352 9.5715 9.5715 9.6716 9.6716 13.4815 13.4815 13.7192 13.7192 k = 0.3750 0.3750 0.3750 ( 4815 PWs) bands (ev): -38.0931 -38.0931 -4.0992 -4.0992 -4.0903 -4.0903 -2.1314 -2.1314 -1.7888 -1.7888 -1.7658 -1.7658 4.2501 4.2501 8.5181 8.5181 9.5791 9.5791 9.6565 9.6565 13.3660 13.3660 13.5860 13.5860 k = 0.3812 0.3812 0.3812 ( 4791 PWs) bands (ev): -38.0930 -38.0930 -4.0998 -4.0998 -4.0916 -4.0916 -2.1391 -2.1391 -1.7809 -1.7809 -1.7597 -1.7597 4.3917 4.3917 8.5017 8.5017 9.5890 9.5890 9.6446 9.6446 13.2545 13.2545 13.4565 13.4565 k = 0.3875 0.3875 0.3875 ( 4791 PWs) bands (ev): -38.0930 -38.0930 -4.1004 -4.1004 -4.0929 -4.0929 -2.1466 -2.1466 -1.7733 -1.7733 -1.7538 -1.7538 4.5328 4.5328 8.4860 8.4860 9.6011 9.6011 9.6360 9.6360 13.1473 13.1473 13.3309 13.3309 k = 0.3937 0.3937 0.3937 ( 4788 PWs) bands (ev): -38.0929 -38.0929 -4.1011 -4.1011 -4.0942 -4.0942 -2.1537 -2.1537 -1.7659 -1.7659 -1.7482 -1.7482 4.6729 4.6729 8.4708 8.4708 9.6152 9.6152 9.6308 9.6308 13.0444 13.0444 13.2093 13.2093 k = 0.4000 0.4000 0.4000 ( 4773 PWs) bands (ev): -38.0928 -38.0928 -4.1017 -4.1017 -4.0955 -4.0955 -2.1606 -2.1606 -1.7587 -1.7587 -1.7427 -1.7427 4.8115 4.8115 8.4561 8.4561 9.6291 9.6291 9.6311 9.6311 12.9460 12.9460 13.0919 13.0919 k = 0.4062 0.4062 0.4062 ( 4773 PWs) bands (ev): -38.0928 -38.0928 -4.1024 -4.1024 -4.0968 -4.0968 -2.1671 -2.1671 -1.7519 -1.7519 -1.7375 -1.7375 4.9482 4.9482 8.4417 8.4417 9.6309 9.6309 9.6487 9.6487 12.8522 12.8522 12.9789 12.9789 k = 0.4125 0.4125 0.4125 ( 4770 PWs) bands (ev): -38.0927 -38.0927 -4.1030 -4.1030 -4.0981 -4.0981 -2.1732 -2.1732 -1.7453 -1.7453 -1.7326 -1.7326 5.0823 5.0823 8.4276 8.4276 9.6364 9.6364 9.6678 9.6678 12.7632 12.7632 12.8704 12.8704 k = 0.4188 0.4187 0.4187 ( 4782 PWs) bands (ev): -38.0927 -38.0927 -4.1037 -4.1037 -4.0994 -4.0994 -2.1790 -2.1790 -1.7391 -1.7391 -1.7280 -1.7280 5.2132 5.2132 8.4139 8.4139 9.6454 9.6454 9.6881 9.6881 12.6790 12.6790 12.7668 12.7668 k = 0.4250 0.4250 0.4250 ( 4782 PWs) bands (ev): -38.0926 -38.0926 -4.1043 -4.1043 -4.1006 -4.1006 -2.1844 -2.1844 -1.7332 -1.7332 -1.7236 -1.7236 5.3403 5.3403 8.4004 8.4004 9.6581 9.6581 9.7094 9.7094 12.5998 12.5998 12.6684 12.6684 k = 0.4313 0.4312 0.4312 ( 4782 PWs) bands (ev): -38.0926 -38.0926 -4.1049 -4.1049 -4.1017 -4.1017 -2.1894 -2.1894 -1.7277 -1.7277 -1.7196 -1.7196 5.4626 5.4626 8.3871 8.3871 9.6741 9.6741 9.7314 9.7314 12.5257 12.5257 12.5753 12.5753 k = 0.4375 0.4375 0.4375 ( 4782 PWs) bands (ev): -38.0926 -38.0926 -4.1055 -4.1055 -4.1028 -4.1028 -2.1941 -2.1941 -1.7227 -1.7227 -1.7158 -1.7158 5.5793 5.5793 8.3742 8.3742 9.6934 9.6934 9.7537 9.7537 12.4567 12.4567 12.4881 12.4881 k = 0.4437 0.4437 0.4437 ( 4779 PWs) bands (ev): -38.0925 -38.0925 -4.1060 -4.1060 -4.1038 -4.1038 -2.1983 -2.1983 -1.7180 -1.7180 -1.7124 -1.7124 5.6896 5.6896 8.3616 8.3616 9.7157 9.7157 9.7760 9.7760 12.3928 12.3928 12.4071 12.4071 k = 0.4500 0.4500 0.4500 ( 4773 PWs) bands (ev): -38.0925 -38.0925 -4.1065 -4.1065 -4.1048 -4.1048 -2.2021 -2.2021 -1.7138 -1.7138 -1.7093 -1.7093 5.7923 5.7923 8.3495 8.3495 9.7403 9.7403 9.7978 9.7978 12.3327 12.3327 12.3338 12.3338 k = 0.4562 0.4562 0.4562 ( 4776 PWs) bands (ev): -38.0925 -38.0925 -4.1069 -4.1069 -4.1056 -4.1056 -2.2054 -2.2054 -1.7100 -1.7100 -1.7066 -1.7066 5.8866 5.8866 8.3381 8.3381 9.7667 9.7667 9.8186 9.8186 12.2654 12.2654 12.2796 12.2796 k = 0.4625 0.4625 0.4625 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1073 -4.1073 -4.1064 -4.1064 -2.2084 -2.2084 -1.7067 -1.7067 -1.7042 -1.7042 5.9712 5.9712 8.3274 8.3274 9.7939 9.7939 9.8382 9.8382 12.2056 12.2056 12.2295 12.2295 k = 0.4688 0.4687 0.4687 ( 4770 PWs) bands (ev): -38.0924 -38.0924 -4.1077 -4.1077 -4.1070 -4.1070 -2.2109 -2.2109 -1.7039 -1.7039 -1.7022 -1.7022 6.0451 6.0451 8.3178 8.3178 9.8208 9.8208 9.8558 9.8558 12.1540 12.1540 12.1827 12.1827 k = 0.4750 0.4750 0.4750 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1080 -4.1080 -4.1075 -4.1075 -2.2129 -2.2129 -1.7016 -1.7016 -1.7005 -1.7005 6.1073 6.1073 8.3095 8.3095 9.8461 9.8461 9.8710 9.8710 12.1108 12.1108 12.1387 12.1387 k = 0.4813 0.4812 0.4812 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1082 -4.1082 -4.1079 -4.1079 -2.2145 -2.2145 -1.6998 -1.6998 -1.6992 -1.6992 6.1569 6.1569 8.3027 8.3027 9.8682 9.8682 9.8834 9.8834 12.0767 12.0767 12.0979 12.0979 k = 0.4875 0.4875 0.4875 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1084 -4.1084 -4.1082 -4.1082 -2.2157 -2.2157 -1.6985 -1.6985 -1.6982 -1.6982 6.1929 6.1929 8.2976 8.2976 9.8854 9.8854 9.8926 9.8926 12.0520 12.0520 12.0636 12.0636 k = 0.4938 0.4937 0.4937 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1084 -4.1084 -4.1084 -4.1084 -2.2164 -2.2164 -1.6978 -1.6978 -1.6977 -1.6977 6.2148 6.2148 8.2945 8.2945 9.8964 9.8964 9.8983 9.8983 12.0371 12.0371 12.0403 12.0403 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1085 -4.1085 -4.1085 -4.1085 -2.2166 -2.2166 -1.6975 -1.6975 -1.6975 -1.6975 6.2221 6.2221 8.2935 8.2935 9.9002 9.9002 9.9002 9.9002 12.0321 12.0321 12.0321 12.0321 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1085 -4.1085 -4.1085 -4.1085 -2.2166 -2.2166 -1.6975 -1.6975 -1.6975 -1.6975 6.2221 6.2221 8.2935 8.2935 9.9002 9.9002 9.9002 9.9002 12.0321 12.0321 12.0321 12.0321 k = 0.4923 0.5000 0.4923 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1084 -4.1084 -4.1084 -4.1084 -2.2164 -2.2164 -1.6978 -1.6978 -1.6976 -1.6976 6.2147 6.2147 8.2945 8.2945 9.8939 9.8939 9.9007 9.9007 12.0367 12.0367 12.0408 12.0408 k = 0.4846 0.5000 0.4846 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1083 -4.1083 -4.1082 -4.1082 -2.2157 -2.2157 -1.6989 -1.6989 -1.6979 -1.6979 6.1927 6.1927 8.2975 8.2975 9.8757 9.8757 9.9024 9.9024 12.0492 12.0492 12.0667 12.0667 k = 0.4769 0.5000 0.4769 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1082 -4.1082 -4.1080 -4.1080 -2.2145 -2.2145 -1.7007 -1.7007 -1.6984 -1.6984 6.1566 6.1566 8.3017 8.3017 9.8469 9.8469 9.9054 9.9054 12.0662 12.0662 12.1092 12.1092 k = 0.4692 0.5000 0.4692 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1079 -4.1079 -4.1075 -4.1075 -2.2129 -2.2129 -1.7031 -1.7031 -1.6991 -1.6991 6.1074 6.1074 8.3063 8.3063 9.8100 9.8100 9.9101 9.9101 12.0847 12.0847 12.1670 12.1670 k = 0.4615 0.5000 0.4615 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1076 -4.1076 -4.1070 -4.1070 -2.2108 -2.2108 -1.7062 -1.7062 -1.7000 -1.7000 6.0462 6.0462 8.3100 8.3100 9.7676 9.7676 9.9170 9.9170 12.1031 12.1031 12.2388 12.2388 k = 0.4538 0.5000 0.4538 ( 4768 PWs) bands (ev): -38.0924 -38.0924 -4.1073 -4.1073 -4.1064 -4.1064 -2.2083 -2.2083 -1.7100 -1.7100 -1.7011 -1.7011 5.9741 5.9741 8.3114 8.3114 9.7227 9.7227 9.9263 9.9263 12.1216 12.1216 12.3230 12.3230 k = 0.4462 0.5000 0.4462 ( 4776 PWs) bands (ev): -38.0925 -38.0925 -4.1069 -4.1069 -4.1057 -4.1057 -2.2054 -2.2054 -1.7144 -1.7144 -1.7024 -1.7024 5.8926 5.8926 8.3087 8.3087 9.6782 9.6782 9.9385 9.9385 12.1406 12.1406 12.4178 12.4178 k = 0.4385 0.5000 0.4385 ( 4788 PWs) bands (ev): -38.0925 -38.0925 -4.1064 -4.1064 -4.1049 -4.1049 -2.2020 -2.2020 -1.7194 -1.7194 -1.7039 -1.7039 5.8028 5.8028 8.3005 8.3005 9.6370 9.6370 9.9541 9.9541 12.1606 12.1606 12.5215 12.5215 k = 0.4308 0.5000 0.4308 ( 4784 PWs) bands (ev): -38.0925 -38.0925 -4.1059 -4.1059 -4.1040 -4.1040 -2.1982 -2.1982 -1.7249 -1.7249 -1.7056 -1.7056 5.7060 5.7060 8.2851 8.2851 9.6014 9.6014 9.9733 9.9733 12.1821 12.1821 12.6324 12.6324 k = 0.4231 0.5000 0.4231 ( 4772 PWs) bands (ev): -38.0925 -38.0925 -4.1054 -4.1054 -4.1030 -4.1030 -2.1939 -2.1939 -1.7311 -1.7311 -1.7075 -1.7075 5.6033 5.6033 8.2613 8.2613 9.5736 9.5736 9.9964 9.9964 12.2052 12.2052 12.7489 12.7489 k = 0.4154 0.5000 0.4154 ( 4772 PWs) bands (ev): -38.0926 -38.0926 -4.1048 -4.1048 -4.1019 -4.1019 -2.1893 -2.1893 -1.7377 -1.7377 -1.7096 -1.7096 5.4958 5.4958 8.2284 8.2284 9.5550 9.5550 10.0237 10.0237 12.2303 12.2303 12.8697 12.8697 k = 0.4077 0.5000 0.4077 ( 4772 PWs) bands (ev): -38.0926 -38.0926 -4.1042 -4.1042 -4.1008 -4.1008 -2.1843 -2.1843 -1.7448 -1.7448 -1.7119 -1.7119 5.3844 5.3844 8.1860 8.1860 9.5464 9.5464 10.0553 10.0553 12.2573 12.2573 12.9934 12.9934 k = 0.4000 0.5000 0.4000 ( 4772 PWs) bands (ev): -38.0927 -38.0927 -4.1036 -4.1036 -4.0996 -4.0996 -2.1789 -2.1789 -1.7523 -1.7523 -1.7144 -1.7144 5.2699 5.2699 8.1346 8.1346 9.5479 9.5479 10.0914 10.0914 12.2863 12.2863 13.1190 13.1190 k = 0.3923 0.5000 0.3923 ( 4774 PWs) bands (ev): -38.0927 -38.0927 -4.1030 -4.1030 -4.0984 -4.0984 -2.1732 -2.1732 -1.7602 -1.7602 -1.7171 -1.7171 5.1531 5.1531 8.0749 8.0749 9.5590 9.5590 10.1321 10.1321 12.3175 12.3175 13.2455 13.2455 k = 0.3846 0.5000 0.3846 ( 4782 PWs) bands (ev): -38.0928 -38.0928 -4.1024 -4.1024 -4.0971 -4.0971 -2.1671 -2.1671 -1.7685 -1.7685 -1.7201 -1.7201 5.0346 5.0346 8.0082 8.0082 9.5790 9.5790 10.1776 10.1776 12.3510 12.3510 13.3720 13.3720 k = 0.3769 0.5000 0.3769 ( 4782 PWs) bands (ev): -38.0928 -38.0928 -4.1018 -4.1018 -4.0958 -4.0958 -2.1608 -2.1608 -1.7771 -1.7771 -1.7232 -1.7232 4.9150 4.9150 7.9355 7.9355 9.6070 9.6070 10.2278 10.2278 12.3866 12.3866 13.4977 13.4977 k = 0.3692 0.5000 0.3692 ( 4786 PWs) bands (ev): -38.0929 -38.0929 -4.1013 -4.1013 -4.0945 -4.0945 -2.1541 -2.1541 -1.7859 -1.7859 -1.7265 -1.7265 4.7949 4.7949 7.8580 7.8580 9.6421 9.6421 10.2827 10.2827 12.4245 12.4245 13.6219 13.6219 k = 0.3615 0.5000 0.3615 ( 4786 PWs) bands (ev): -38.0929 -38.0929 -4.1007 -4.1007 -4.0932 -4.0932 -2.1472 -2.1472 -1.7949 -1.7949 -1.7301 -1.7301 4.6747 4.6747 7.7769 7.7769 9.6833 9.6833 10.3425 10.3425 12.4647 12.4647 13.7440 13.7440 k = 0.3538 0.5000 0.3538 ( 4798 PWs) bands (ev): -38.0930 -38.0930 -4.1003 -4.1003 -4.0919 -4.0919 -2.1400 -2.1400 -1.8041 -1.8041 -1.7338 -1.7338 4.5547 4.5547 7.6930 7.6930 9.7299 9.7299 10.4070 10.4070 12.5072 12.5072 13.8636 13.8636 k = 0.3462 0.5000 0.3462 ( 4790 PWs) bands (ev): -38.0931 -38.0931 -4.0999 -4.0999 -4.0905 -4.0905 -2.1326 -2.1326 -1.8134 -1.8134 -1.7377 -1.7377 4.4354 4.4354 7.6073 7.6073 9.7814 9.7814 10.4763 10.4763 12.5520 12.5520 13.9801 13.9801 k = 0.3385 0.5000 0.3385 ( 4794 PWs) bands (ev): -38.0931 -38.0931 -4.0996 -4.0996 -4.0892 -4.0892 -2.1250 -2.1250 -1.8228 -1.8228 -1.7419 -1.7419 4.3171 4.3171 7.5202 7.5202 9.8372 9.8372 10.5502 10.5502 12.5992 12.5992 14.0933 14.0933 k = 0.3308 0.5000 0.3308 ( 4794 PWs) bands (ev): -38.0932 -38.0932 -4.0994 -4.0994 -4.0879 -4.0879 -2.1172 -2.1172 -1.8322 -1.8322 -1.7462 -1.7462 4.2000 4.2000 7.4325 7.4325 9.8969 9.8969 10.6288 10.6288 12.6488 12.6488 14.2030 14.2030 k = 0.3231 0.5000 0.3231 ( 4798 PWs) bands (ev): -38.0933 -38.0933 -4.0993 -4.0993 -4.0866 -4.0866 -2.1093 -2.1093 -1.8415 -1.8415 -1.7508 -1.7508 4.0844 4.0844 7.3445 7.3445 9.9603 9.9603 10.7119 10.7119 12.7008 12.7008 14.3089 14.3089 k = 0.3154 0.5000 0.3154 ( 4802 PWs) bands (ev): -38.0934 -38.0934 -4.0992 -4.0992 -4.0854 -4.0854 -2.1013 -2.1013 -1.8507 -1.8507 -1.7555 -1.7555 3.9704 3.9704 7.2567 7.2567 10.0271 10.0271 10.7993 10.7993 12.7552 12.7552 14.4112 14.4112 k = 0.3077 0.5000 0.3077 ( 4796 PWs) bands (ev): -38.0934 -38.0934 -4.0993 -4.0993 -4.0842 -4.0842 -2.0933 -2.0933 -1.8598 -1.8598 -1.7605 -1.7605 3.8584 3.8584 7.1694 7.1694 10.0972 10.0972 10.8911 10.8911 12.8120 12.8120 14.5098 14.5098 k = 0.3000 0.5000 0.3000 ( 4810 PWs) bands (ev): -38.0935 -38.0935 -4.0996 -4.0996 -4.0830 -4.0830 -2.0853 -2.0853 -1.8686 -1.8686 -1.7656 -1.7656 3.7485 3.7485 7.0828 7.0828 10.1705 10.1705 10.9870 10.9870 12.8713 12.8713 14.6050 14.6050 k = 0.2923 0.5000 0.2923 ( 4806 PWs) bands (ev): -38.0936 -38.0936 -4.0999 -4.0999 -4.0819 -4.0819 -2.0774 -2.0774 -1.8772 -1.8772 -1.7709 -1.7709 3.6407 3.6407 6.9972 6.9972 10.2469 10.2469 11.0868 11.0868 12.9330 12.9330 14.6968 14.6968 k = 0.2846 0.5000 0.2846 ( 4818 PWs) bands (ev): -38.0937 -38.0937 -4.1005 -4.1005 -4.0808 -4.0808 -2.0696 -2.0696 -1.8854 -1.8854 -1.7763 -1.7763 3.5354 3.5354 6.9127 6.9127 10.3264 10.3264 11.1906 11.1906 12.9972 12.9972 14.7857 14.7857 k = 0.2769 0.5000 0.2769 ( 4810 PWs) bands (ev): -38.0937 -38.0937 -4.1011 -4.1011 -4.0798 -4.0798 -2.0620 -2.0620 -1.8931 -1.8931 -1.7820 -1.7820 3.4325 3.4325 6.8295 6.8295 10.4090 10.4090 11.2981 11.2981 13.0640 13.0640 14.8717 14.8717 k = 0.2692 0.5000 0.2692 ( 4814 PWs) bands (ev): -38.0938 -38.0938 -4.1019 -4.1019 -4.0789 -4.0789 -2.0548 -2.0548 -1.9003 -1.9003 -1.7878 -1.7878 3.3321 3.3321 6.7477 6.7477 10.4946 10.4946 11.4091 11.4091 13.1332 13.1332 14.9553 14.9553 k = 0.2615 0.5000 0.2615 ( 4814 PWs) bands (ev): -38.0939 -38.0939 -4.1029 -4.1029 -4.0780 -4.0780 -2.0479 -2.0479 -1.9069 -1.9069 -1.7937 -1.7937 3.2344 3.2344 6.6676 6.6676 10.5832 10.5832 11.5235 11.5235 13.2050 13.2050 15.0367 15.0367 k = 0.2538 0.5000 0.2538 ( 4806 PWs) bands (ev): -38.0940 -38.0940 -4.1040 -4.1040 -4.0772 -4.0772 -2.0417 -2.0417 -1.9126 -1.9126 -1.7998 -1.7998 3.1395 3.1395 6.5891 6.5891 10.6750 10.6750 11.6412 11.6412 13.2793 13.2793 15.1162 15.1162 k = 0.2462 0.5000 0.2462 ( 4806 PWs) bands (ev): -38.0941 -38.0941 -4.1052 -4.1052 -4.0765 -4.0765 -2.0362 -2.0362 -1.9174 -1.9174 -1.8059 -1.8059 3.0474 3.0474 6.5123 6.5123 10.7698 10.7698 11.7619 11.7619 13.3562 13.3562 15.1941 15.1941 k = 0.2385 0.5000 0.2385 ( 4806 PWs) bands (ev): -38.0941 -38.0941 -4.1066 -4.1066 -4.0758 -4.0758 -2.0316 -2.0316 -1.9211 -1.9211 -1.8122 -1.8122 2.9581 2.9581 6.4375 6.4375 10.8677 10.8677 11.8857 11.8857 13.4357 13.4357 15.2705 15.2705 k = 0.2308 0.5000 0.2308 ( 4806 PWs) bands (ev): -38.0942 -38.0942 -4.1081 -4.1081 -4.0752 -4.0752 -2.0282 -2.0282 -1.9234 -1.9234 -1.8186 -1.8186 2.8717 2.8717 6.3645 6.3645 10.9687 10.9687 12.0121 12.0121 13.5178 13.5178 15.3457 15.3457 k = 0.2231 0.5000 0.2231 ( 4806 PWs) bands (ev): -38.0943 -38.0943 -4.1098 -4.1098 -4.0747 -4.0747 -2.0259 -2.0259 -1.9244 -1.9244 -1.8250 -1.8250 2.7883 2.7883 6.2935 6.2935 11.0729 11.0729 12.1412 12.1412 13.6025 13.6025 15.4199 15.4199 k = 0.2154 0.5000 0.2154 ( 4806 PWs) bands (ev): -38.0944 -38.0944 -4.1116 -4.1116 -4.0743 -4.0743 -2.0249 -2.0249 -1.9240 -1.9240 -1.8315 -1.8315 2.7079 2.7079 6.2245 6.2245 11.1803 11.1803 12.2728 12.2728 13.6898 13.6898 15.4933 15.4933 k = 0.2077 0.5000 0.2077 ( 4822 PWs) bands (ev): -38.0945 -38.0945 -4.1135 -4.1135 -4.0740 -4.0740 -2.0251 -2.0251 -1.9223 -1.9223 -1.8379 -1.8379 2.6305 2.6305 6.1576 6.1576 11.2907 11.2907 12.4067 12.4067 13.7798 13.7798 15.5660 15.5660 k = 0.2000 0.5000 0.2000 ( 4814 PWs) bands (ev): -38.0945 -38.0945 -4.1155 -4.1155 -4.0737 -4.0737 -2.0263 -2.0263 -1.9196 -1.9196 -1.8442 -1.8442 2.5561 2.5561 6.0929 6.0929 11.4043 11.4043 12.5427 12.5427 13.8724 13.8724 15.6381 15.6381 k = 0.1923 0.5000 0.1923 ( 4816 PWs) bands (ev): -38.0946 -38.0946 -4.1176 -4.1176 -4.0736 -4.0736 -2.0283 -2.0283 -1.9161 -1.9161 -1.8504 -1.8504 2.4847 2.4847 6.0303 6.0303 11.5211 11.5211 12.6806 12.6806 13.9677 13.9677 15.7096 15.7096 k = 0.1846 0.5000 0.1846 ( 4814 PWs) bands (ev): -38.0947 -38.0947 -4.1198 -4.1198 -4.0735 -4.0735 -2.0309 -2.0309 -1.9122 -1.9122 -1.8564 -1.8564 2.4164 2.4164 5.9699 5.9699 11.6409 11.6409 12.8203 12.8203 14.0658 14.0658 15.7808 15.7808 k = 0.1769 0.5000 0.1769 ( 4814 PWs) bands (ev): -38.0947 -38.0947 -4.1221 -4.1221 -4.0734 -4.0734 -2.0338 -2.0338 -1.9082 -1.9082 -1.8618 -1.8618 2.3511 2.3511 5.9117 5.9117 11.7639 11.7639 12.9616 12.9616 14.1665 14.1665 15.8515 15.8515 k = 0.1692 0.5000 0.1692 ( 4822 PWs) bands (ev): -38.0948 -38.0948 -4.1244 -4.1244 -4.0735 -4.0735 -2.0370 -2.0370 -1.9048 -1.9048 -1.8663 -1.8663 2.2889 2.2889 5.8559 5.8559 11.8898 11.8898 13.1043 13.1043 14.2699 14.2699 15.9217 15.9217 k = 0.1615 0.5000 0.1615 ( 4820 PWs) bands (ev): -38.0949 -38.0949 -4.1267 -4.1267 -4.0736 -4.0736 -2.0403 -2.0403 -1.9026 -1.9026 -1.8694 -1.8694 2.2296 2.2296 5.8023 5.8023 12.0187 12.0187 13.2481 13.2481 14.3760 14.3760 15.9916 15.9916 k = 0.1538 0.5000 0.1538 ( 4816 PWs) bands (ev): -38.0949 -38.0949 -4.1291 -4.1291 -4.0738 -4.0738 -2.0436 -2.0436 -1.9025 -1.9025 -1.8702 -1.8702 2.1734 2.1734 5.7511 5.7511 12.1505 12.1505 13.3929 13.3929 14.4849 14.4849 16.0610 16.0610 k = 0.1462 0.5000 0.1462 ( 4816 PWs) bands (ev): -38.0950 -38.0950 -4.1315 -4.1315 -4.0740 -4.0740 -2.0469 -2.0469 -1.9046 -1.9046 -1.8687 -1.8687 2.1201 2.1201 5.7022 5.7022 12.2850 12.2850 13.5385 13.5385 14.5965 14.5965 16.1298 16.1298 k = 0.1385 0.5000 0.1385 ( 4820 PWs) bands (ev): -38.0951 -38.0951 -4.1339 -4.1339 -4.0743 -4.0743 -2.0501 -2.0501 -1.9083 -1.9083 -1.8655 -1.8655 2.0699 2.0699 5.6557 5.6557 12.4221 12.4221 13.6845 13.6845 14.7108 14.7108 16.1980 16.1980 k = 0.1308 0.5000 0.1308 ( 4828 PWs) bands (ev): -38.0951 -38.0951 -4.1363 -4.1363 -4.0747 -4.0747 -2.0532 -2.0532 -1.9129 -1.9129 -1.8615 -1.8615 2.0225 2.0225 5.6116 5.6116 12.5617 12.5617 13.8308 13.8308 14.8279 14.8279 16.2654 16.2654 k = 0.1231 0.5000 0.1231 ( 4820 PWs) bands (ev): -38.0952 -38.0952 -4.1387 -4.1387 -4.0750 -4.0750 -2.0561 -2.0561 -1.9178 -1.9178 -1.8570 -1.8570 1.9781 1.9781 5.5699 5.5699 12.7034 12.7034 13.9771 13.9771 14.9477 14.9477 16.3318 16.3318 k = 0.1154 0.5000 0.1154 ( 4830 PWs) bands (ev): -38.0952 -38.0952 -4.1410 -4.1410 -4.0754 -4.0754 -2.0589 -2.0589 -1.9228 -1.9228 -1.8525 -1.8525 1.9366 1.9366 5.5306 5.5306 12.8471 12.8471 14.1230 14.1230 15.0702 15.0702 16.3970 16.3970 k = 0.1077 0.5000 0.1077 ( 4834 PWs) bands (ev): -38.0953 -38.0953 -4.1432 -4.1432 -4.0759 -4.0759 -2.0616 -2.0616 -1.9278 -1.9278 -1.8479 -1.8479 1.8979 1.8979 5.4938 5.4938 12.9922 12.9922 14.2684 14.2684 15.1955 15.1955 16.4608 16.4608 k = 0.1000 0.5000 0.1000 ( 4834 PWs) bands (ev): -38.0953 -38.0953 -4.1453 -4.1453 -4.0763 -4.0763 -2.0640 -2.0640 -1.9326 -1.9326 -1.8435 -1.8435 1.8620 1.8620 5.4595 5.4595 13.1384 13.1384 14.4129 14.4129 15.3234 15.3234 16.5230 16.5230 k = 0.0923 0.5000 0.0923 ( 4826 PWs) bands (ev): -38.0954 -38.0954 -4.1474 -4.1474 -4.0767 -4.0767 -2.0663 -2.0663 -1.9373 -1.9373 -1.8393 -1.8393 1.8290 1.8290 5.4277 5.4277 13.2851 13.2851 14.5563 14.5563 15.4539 15.4539 16.5831 16.5831 k = 0.0846 0.5000 0.0846 ( 4822 PWs) bands (ev): -38.0954 -38.0954 -4.1493 -4.1493 -4.0772 -4.0772 -2.0684 -2.0684 -1.9417 -1.9417 -1.8354 -1.8354 1.7987 1.7987 5.3983 5.3983 13.4315 13.4315 14.6983 14.6983 15.5871 15.5871 16.6408 16.6408 k = 0.0769 0.5000 0.0769 ( 4822 PWs) bands (ev): -38.0955 -38.0955 -4.1511 -4.1511 -4.0776 -4.0776 -2.0703 -2.0703 -1.9458 -1.9458 -1.8317 -1.8317 1.7712 1.7712 5.3715 5.3715 13.5767 13.5767 14.8388 14.8388 15.7227 15.7227 16.6958 16.6958 k = 0.0692 0.5000 0.0692 ( 4826 PWs) bands (ev): -38.0955 -38.0955 -4.1528 -4.1528 -4.0780 -4.0780 -2.0720 -2.0720 -1.9496 -1.9496 -1.8283 -1.8283 1.7464 1.7464 5.3472 5.3472 13.7194 13.7194 14.9777 14.9777 15.8607 15.8607 16.7475 16.7475 k = 0.0615 0.5000 0.0615 ( 4826 PWs) bands (ev): -38.0955 -38.0955 -4.1544 -4.1544 -4.0784 -4.0784 -2.0735 -2.0735 -1.9530 -1.9530 -1.8253 -1.8253 1.7243 1.7243 5.3254 5.3254 13.8580 13.8580 15.1150 15.1150 16.0009 16.0009 16.7956 16.7956 k = 0.0538 0.5000 0.0538 ( 4822 PWs) bands (ev): -38.0956 -38.0956 -4.1557 -4.1557 -4.0788 -4.0788 -2.0749 -2.0749 -1.9561 -1.9561 -1.8225 -1.8225 1.7048 1.7048 5.3062 5.3062 13.9907 13.9907 15.2510 15.2510 16.1429 16.1429 16.8395 16.8395 k = 0.0462 0.5000 0.0462 ( 4814 PWs) bands (ev): -38.0956 -38.0956 -4.1570 -4.1570 -4.0791 -4.0791 -2.0761 -2.0761 -1.9588 -1.9588 -1.8201 -1.8201 1.6880 1.6880 5.2895 5.2895 14.1151 14.1151 15.3860 15.3860 16.2862 16.2862 16.8788 16.8788 k = 0.0385 0.5000 0.0385 ( 4826 PWs) bands (ev): -38.0956 -38.0956 -4.1580 -4.1580 -4.0794 -4.0794 -2.0771 -2.0771 -1.9611 -1.9611 -1.8181 -1.8181 1.6738 1.6738 5.2753 5.2753 14.2283 14.2283 15.5204 15.5204 16.4300 16.4300 16.9130 16.9130 k = 0.0308 0.5000 0.0308 ( 4822 PWs) bands (ev): -38.0956 -38.0956 -4.1589 -4.1589 -4.0797 -4.0797 -2.0779 -2.0779 -1.9630 -1.9630 -1.8164 -1.8164 1.6623 1.6623 5.2638 5.2638 14.3273 14.3273 15.6545 15.6545 16.5722 16.5722 16.9414 16.9414 k = 0.0231 0.5000 0.0231 ( 4818 PWs) bands (ev): -38.0956 -38.0956 -4.1595 -4.1595 -4.0799 -4.0799 -2.0785 -2.0785 -1.9645 -1.9645 -1.8151 -1.8151 1.6533 1.6533 5.2548 5.2548 14.4088 14.4088 15.7872 15.7872 16.7078 16.7078 16.9306 16.9306 k = 0.0154 0.5000 0.0154 ( 4828 PWs) bands (ev): -38.0956 -38.0956 -4.1600 -4.1600 -4.0800 -4.0800 -2.0789 -2.0789 -1.9656 -1.9656 -1.8142 -1.8142 1.6469 1.6469 5.2483 5.2483 14.4696 14.4696 15.9141 15.9141 16.7574 16.7574 16.8489 16.8489 k = 0.0077 0.5000 0.0077 ( 4828 PWs) bands (ev): -38.0956 -38.0956 -4.1603 -4.1603 -4.0801 -4.0801 -2.0792 -2.0792 -1.9663 -1.9663 -1.8136 -1.8136 1.6430 1.6430 5.2445 5.2445 14.5072 14.5072 16.0206 16.0206 16.6378 16.6378 16.9284 16.9284 k = 0.0000 0.5000-0.0000 ( 4828 PWs) bands (ev): -38.0957 -38.0957 -4.1604 -4.1604 -4.0801 -4.0801 -2.0793 -2.0793 -1.9665 -1.9665 -1.8134 -1.8134 1.6417 1.6417 5.2432 5.2432 14.5199 14.5199 16.0677 16.0677 16.5840 16.5840 16.9540 16.9540 k = 0.5000 0.5000-0.0000 ( 4812 PWs) bands (ev): -38.0940 -38.0940 -4.1275 -4.1275 -4.0697 -4.0697 -2.0218 -2.0218 -2.0194 -2.0194 -1.6515 -1.6515 4.0164 4.0164 6.2278 6.2278 6.9598 6.9598 12.0041 12.0041 17.4575 17.4575 17.7134 17.7134 k = 0.5000 0.5000 0.0109 ( 4812 PWs) bands (ev): -38.0940 -38.0940 -4.1274 -4.1274 -4.0698 -4.0698 -2.0220 -2.0220 -2.0192 -2.0192 -1.6516 -1.6516 4.0176 4.0176 6.2297 6.2297 6.9618 6.9618 12.0042 12.0042 17.4400 17.4400 17.7098 17.7098 k = 0.5000 0.5000 0.0217 ( 4796 PWs) bands (ev): -38.0940 -38.0940 -4.1271 -4.1271 -4.0699 -4.0699 -2.0226 -2.0226 -2.0184 -2.0184 -1.6520 -1.6520 4.0214 4.0214 6.2354 6.2354 6.9679 6.9679 12.0044 12.0044 17.3881 17.3881 17.6990 17.6990 k = 0.5000 0.5000 0.0326 ( 4796 PWs) bands (ev): -38.0940 -38.0940 -4.1266 -4.1266 -4.0701 -4.0701 -2.0236 -2.0236 -2.0171 -2.0171 -1.6525 -1.6525 4.0276 4.0276 6.2448 6.2448 6.9781 6.9781 12.0048 12.0048 17.3041 17.3041 17.6813 17.6813 k = 0.5000 0.5000 0.0435 ( 4796 PWs) bands (ev): -38.0940 -38.0940 -4.1259 -4.1259 -4.0704 -4.0704 -2.0250 -2.0250 -2.0152 -2.0152 -1.6532 -1.6532 4.0363 4.0363 6.2580 6.2580 6.9923 6.9923 12.0053 12.0053 17.1909 17.1909 17.6569 17.6569 k = 0.5000 0.5000 0.0543 ( 4796 PWs) bands (ev): -38.0940 -38.0940 -4.1251 -4.1251 -4.0707 -4.0707 -2.0269 -2.0269 -2.0128 -2.0128 -1.6542 -1.6542 4.0476 4.0476 6.2750 6.2750 7.0106 7.0106 12.0059 12.0059 17.0522 17.0522 17.6260 17.6260 k = 0.5000 0.5000 0.0652 ( 4788 PWs) bands (ev): -38.0939 -38.0939 -4.1241 -4.1241 -4.0712 -4.0712 -2.0291 -2.0291 -2.0099 -2.0099 -1.6553 -1.6553 4.0613 4.0613 6.2956 6.2956 7.0329 7.0329 12.0067 12.0067 16.8918 16.8918 17.5891 17.5891 k = 0.5000 0.5000 0.0761 ( 4788 PWs) bands (ev): -38.0939 -38.0939 -4.1230 -4.1230 -4.0717 -4.0717 -2.0317 -2.0317 -2.0064 -2.0064 -1.6565 -1.6565 4.0776 4.0776 6.3199 6.3199 7.0592 7.0592 12.0077 12.0077 16.7131 16.7131 17.5466 17.5466 k = 0.5000 0.5000 0.0870 ( 4788 PWs) bands (ev): -38.0939 -38.0939 -4.1217 -4.1217 -4.0722 -4.0722 -2.0348 -2.0348 -2.0024 -2.0024 -1.6579 -1.6579 4.0965 4.0965 6.3479 6.3479 7.0894 7.0894 12.0088 12.0088 16.5195 16.5195 17.4990 17.4990 k = 0.5000 0.5000 0.0978 ( 4772 PWs) bands (ev): -38.0939 -38.0939 -4.1204 -4.1204 -4.0729 -4.0729 -2.0382 -2.0382 -1.9979 -1.9979 -1.6595 -1.6595 4.1179 4.1179 6.3794 6.3794 7.1236 7.1236 12.0100 12.0100 16.3136 16.3136 17.4468 17.4468 k = 0.5000 0.5000 0.1087 ( 4780 PWs) bands (ev): -38.0938 -38.0938 -4.1189 -4.1189 -4.0736 -4.0736 -2.0420 -2.0420 -1.9928 -1.9928 -1.6611 -1.6611 4.1420 4.1420 6.4145 6.4145 7.1616 7.1616 12.0114 12.0114 16.0980 16.0980 17.3905 17.3905 k = 0.5000 0.5000 0.1196 ( 4780 PWs) bands (ev): -38.0938 -38.0938 -4.1174 -4.1174 -4.0744 -4.0744 -2.0461 -2.0461 -1.9871 -1.9871 -1.6628 -1.6628 4.1686 4.1686 6.4531 6.4531 7.2034 7.2034 12.0129 12.0129 15.8746 15.8746 17.3306 17.3306 k = 0.5000 0.5000 0.1304 ( 4772 PWs) bands (ev): -38.0937 -38.0937 -4.1159 -4.1159 -4.0753 -4.0753 -2.0506 -2.0506 -1.9809 -1.9809 -1.6646 -1.6646 4.1979 4.1979 6.4950 6.4950 7.2490 7.2490 12.0146 12.0146 15.6453 15.6453 17.2677 17.2677 k = 0.5000 0.5000 0.1413 ( 4788 PWs) bands (ev): -38.0937 -38.0937 -4.1144 -4.1144 -4.0762 -4.0762 -2.0554 -2.0554 -1.9742 -1.9742 -1.6665 -1.6665 4.2299 4.2299 6.5403 6.5403 7.2983 7.2983 12.0164 12.0164 15.4114 15.4114 17.1233 17.1233 k = 0.5000 0.5000 0.1522 ( 4784 PWs) bands (ev): -38.0937 -38.0937 -4.1128 -4.1128 -4.0772 -4.0772 -2.0606 -2.0606 -1.9669 -1.9669 -1.6683 -1.6683 4.2645 4.2645 6.5889 6.5889 7.3512 7.3512 12.0183 12.0183 15.1742 15.1742 16.9114 16.9114 k = 0.5000 0.5000 0.1630 ( 4768 PWs) bands (ev): -38.0936 -38.0936 -4.1113 -4.1113 -4.0782 -4.0782 -2.0660 -2.0660 -1.9591 -1.9591 -1.6702 -1.6702 4.3019 4.3019 6.6407 6.6407 7.4077 7.4077 12.0204 12.0204 14.9347 14.9347 16.6996 16.6996 k = 0.5000 0.5000 0.1739 ( 4768 PWs) bands (ev): -38.0936 -38.0936 -4.1099 -4.1099 -4.0793 -4.0793 -2.0717 -2.0717 -1.9508 -1.9508 -1.6721 -1.6721 4.3420 4.3420 6.6955 6.6955 7.4677 7.4677 12.0227 12.0227 14.6939 14.6939 16.4885 16.4885 k = 0.5000 0.5000 0.1848 ( 4776 PWs) bands (ev): -38.0935 -38.0935 -4.1086 -4.1086 -4.0804 -4.0804 -2.0776 -2.0776 -1.9420 -1.9420 -1.6739 -1.6739 4.3849 4.3849 6.7533 6.7533 7.5312 7.5312 12.0250 12.0250 14.4526 14.4526 16.2785 16.2785 k = 0.5000 0.5000 0.1957 ( 4784 PWs) bands (ev): -38.0935 -38.0935 -4.1073 -4.1073 -4.0816 -4.0816 -2.0838 -2.0838 -1.9327 -1.9327 -1.6757 -1.6757 4.4305 4.4305 6.8139 6.8139 7.5980 7.5980 12.0275 12.0275 14.2113 14.2113 16.0700 16.0700 k = 0.5000 0.5000 0.2065 ( 4768 PWs) bands (ev): -38.0934 -38.0934 -4.1061 -4.1061 -4.0828 -4.0828 -2.0901 -2.0901 -1.9231 -1.9231 -1.6774 -1.6774 4.4789 4.4789 6.8773 6.8773 7.6681 7.6681 12.0301 12.0301 13.9709 13.9709 15.8631 15.8631 k = 0.5000 0.5000 0.2174 ( 4784 PWs) bands (ev): -38.0934 -38.0934 -4.1051 -4.1051 -4.0841 -4.0841 -2.0966 -2.0966 -1.9130 -1.9130 -1.6791 -1.6791 4.5301 4.5301 6.9433 6.9433 7.7414 7.7414 12.0329 12.0329 13.7317 13.7317 15.6582 15.6582 k = 0.5000 0.5000 0.2283 ( 4784 PWs) bands (ev): -38.0933 -38.0933 -4.1042 -4.1042 -4.0853 -4.0853 -2.1032 -2.1032 -1.9026 -1.9026 -1.6807 -1.6807 4.5842 4.5842 7.0117 7.0117 7.8177 7.8177 12.0357 12.0357 13.4944 13.4944 15.4555 15.4555 k = 0.5000 0.5000 0.2391 ( 4780 PWs) bands (ev): -38.0932 -38.0932 -4.1034 -4.1034 -4.0866 -4.0866 -2.1099 -2.1099 -1.8918 -1.8918 -1.6823 -1.6823 4.6410 4.6410 7.0824 7.0824 7.8971 7.8971 12.0386 12.0386 13.2593 13.2593 15.2551 15.2551 k = 0.5000 0.5000 0.2500 ( 4796 PWs) bands (ev): -38.0932 -38.0932 -4.1028 -4.1028 -4.0880 -4.0880 -2.1167 -2.1167 -1.8808 -1.8808 -1.6838 -1.6838 4.7006 4.7006 7.1552 7.1552 7.9793 7.9793 12.0416 12.0416 13.0270 13.0270 15.0573 15.0573 k = 0.5000 0.5000 0.2609 ( 4792 PWs) bands (ev): -38.0931 -38.0931 -4.1023 -4.1023 -4.0893 -4.0893 -2.1235 -2.1235 -1.8696 -1.8696 -1.6851 -1.6851 4.7629 4.7629 7.2298 7.2298 8.0643 8.0643 12.0447 12.0447 12.7979 12.7979 14.8623 14.8623 k = 0.5000 0.5000 0.2717 ( 4792 PWs) bands (ev): -38.0931 -38.0931 -4.1019 -4.1019 -4.0906 -4.0906 -2.1303 -2.1303 -1.8582 -1.8582 -1.6864 -1.6864 4.8280 4.8280 7.3060 7.3060 8.1519 8.1519 12.0478 12.0478 12.5725 12.5725 14.6701 14.6701 k = 0.5000 0.5000 0.2826 ( 4792 PWs) bands (ev): -38.0930 -38.0930 -4.1017 -4.1017 -4.0919 -4.0919 -2.1370 -2.1370 -1.8468 -1.8468 -1.6876 -1.6876 4.8957 4.8957 7.3835 7.3835 8.2420 8.2420 12.0510 12.0510 12.3512 12.3512 14.4811 14.4811 k = 0.5000 0.5000 0.2935 ( 4784 PWs) bands (ev): -38.0930 -38.0930 -4.1016 -4.1016 -4.0933 -4.0933 -2.1436 -2.1436 -1.8353 -1.8353 -1.6888 -1.6888 4.9659 4.9659 7.4620 7.4620 8.3344 8.3344 12.0541 12.0541 12.1344 12.1344 14.2955 14.2955 k = 0.5000 0.5000 0.3043 ( 4784 PWs) bands (ev): -38.0929 -38.0929 -4.1016 -4.1016 -4.0946 -4.0946 -2.1501 -2.1501 -1.8238 -1.8238 -1.6898 -1.6898 5.0386 5.0386 7.5411 7.5411 8.4290 8.4290 11.9228 11.9228 12.0573 12.0573 14.1134 14.1134 k = 0.5000 0.5000 0.3152 ( 4792 PWs) bands (ev): -38.0929 -38.0929 -4.1018 -4.1018 -4.0959 -4.0959 -2.1565 -2.1565 -1.8125 -1.8125 -1.6908 -1.6908 5.1137 5.1137 7.6204 7.6204 8.5256 8.5256 11.7169 11.7169 12.0604 12.0604 13.9351 13.9351 k = 0.5000 0.5000 0.3261 ( 4804 PWs) bands (ev): -38.0928 -38.0928 -4.1021 -4.1021 -4.0971 -4.0971 -2.1627 -2.1627 -1.8013 -1.8013 -1.6917 -1.6917 5.1908 5.1908 7.6993 7.6993 8.6239 8.6239 11.5172 11.5172 12.0634 12.0634 13.7608 13.7608 k = 0.5000 0.5000 0.3370 ( 4796 PWs) bands (ev): -38.0928 -38.0928 -4.1024 -4.1024 -4.0983 -4.0983 -2.1686 -2.1686 -1.7904 -1.7904 -1.6925 -1.6925 5.2699 5.2699 7.7772 7.7772 8.7237 8.7237 11.3246 11.3246 12.0664 12.0664 13.5910 13.5910 k = 0.5000 0.5000 0.3478 ( 4788 PWs) bands (ev): -38.0927 -38.0927 -4.1028 -4.1028 -4.0995 -4.0995 -2.1743 -2.1743 -1.7798 -1.7798 -1.6932 -1.6932 5.3506 5.3506 7.8534 7.8534 8.8246 8.8246 11.1399 11.1399 12.0692 12.0692 13.4260 13.4260 k = 0.5000 0.5000 0.3587 ( 4780 PWs) bands (ev): -38.0927 -38.0927 -4.1033 -4.1033 -4.1006 -4.1006 -2.1798 -2.1798 -1.7696 -1.7696 -1.6938 -1.6938 5.4325 5.4325 7.9271 7.9271 8.9264 8.9264 10.9639 10.9639 12.0718 12.0718 13.2661 13.2661 k = 0.5000 0.5000 0.3696 ( 4780 PWs) bands (ev): -38.0926 -38.0926 -4.1038 -4.1038 -4.1017 -4.1017 -2.1849 -2.1849 -1.7598 -1.7598 -1.6944 -1.6944 5.5153 5.5153 7.9972 7.9972 9.0285 9.0285 10.7978 10.7978 12.0742 12.0742 13.1120 13.1120 k = 0.5000 0.5000 0.3804 ( 4780 PWs) bands (ev): -38.0926 -38.0926 -4.1044 -4.1044 -4.1027 -4.1027 -2.1898 -2.1898 -1.7506 -1.7506 -1.6950 -1.6950 5.5983 5.5983 8.0625 8.0625 9.1304 9.1304 10.6427 10.6427 12.0762 12.0762 12.9641 12.9641 k = 0.5000 0.5000 0.3913 ( 4780 PWs) bands (ev): -38.0925 -38.0925 -4.1049 -4.1049 -4.1037 -4.1037 -2.1943 -2.1943 -1.7419 -1.7419 -1.6954 -1.6954 5.6810 5.6810 8.1219 8.1219 9.2315 9.2315 10.5002 10.5002 12.0779 12.0779 12.8231 12.8231 k = 0.5000 0.5000 0.4022 ( 4780 PWs) bands (ev): -38.0925 -38.0925 -4.1055 -4.1055 -4.1045 -4.1045 -2.1984 -2.1984 -1.7339 -1.7339 -1.6959 -1.6959 5.7625 5.7625 8.1740 8.1740 9.3310 9.3310 10.3715 10.3715 12.0790 12.0790 12.6899 12.6899 k = 0.5000 0.5000 0.4130 ( 4780 PWs) bands (ev): -38.0925 -38.0925 -4.1060 -4.1060 -4.1053 -4.1053 -2.2021 -2.2021 -1.7265 -1.7265 -1.6962 -1.6962 5.8419 5.8419 8.2176 8.2176 9.4279 9.4279 10.2581 10.2581 12.0794 12.0794 12.5653 12.5653 k = 0.5000 0.5000 0.4239 ( 4780 PWs) bands (ev): -38.0925 -38.0925 -4.1066 -4.1066 -4.1061 -4.1061 -2.2054 -2.2054 -1.7199 -1.7199 -1.6965 -1.6965 5.9179 5.9179 8.2517 8.2517 9.5208 9.5208 10.1611 10.1611 12.0788 12.0788 12.4505 12.4505 k = 0.5000 0.5000 0.4348 ( 4772 PWs) bands (ev): -38.0924 -38.0924 -4.1070 -4.1070 -4.1067 -4.1067 -2.2084 -2.2084 -1.7141 -1.7141 -1.6968 -1.6968 5.9892 5.9892 8.2759 8.2759 9.6084 9.6084 10.0811 10.0811 12.0768 12.0768 12.3467 12.3467 k = 0.5000 0.5000 0.4457 ( 4772 PWs) bands (ev): -38.0924 -38.0924 -4.1074 -4.1074 -4.1072 -4.1072 -2.2109 -2.2109 -1.7091 -1.7091 -1.6970 -1.6970 6.0541 6.0541 8.2908 8.2908 9.6887 9.6887 10.0180 10.0180 12.0729 12.0729 12.2553 12.2553 k = 0.5000 0.5000 0.4565 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1078 -4.1078 -4.1077 -4.1077 -2.2129 -2.2129 -1.7050 -1.7050 -1.6972 -1.6972 6.1110 6.1110 8.2976 8.2976 9.7595 9.7595 9.9707 9.9707 12.0664 12.0664 12.1776 12.1776 k = 0.5000 0.5000 0.4674 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1081 -4.1081 -4.1080 -4.1080 -2.2145 -2.2145 -1.7017 -1.7017 -1.6973 -1.6973 6.1579 6.1579 8.2987 8.2987 9.8184 9.8184 9.9374 9.9374 12.0570 12.0570 12.1152 12.1152 k = 0.5000 0.5000 0.4783 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1083 -4.1083 -4.1083 -4.1083 -2.2157 -2.2157 -1.6994 -1.6994 -1.6974 -1.6974 6.1930 6.1930 8.2968 8.2968 9.8629 9.8629 9.9158 9.9158 12.0457 12.0457 12.0695 12.0695 k = 0.5000 0.5000 0.4891 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1084 -4.1084 -4.1084 -4.1084 -2.2164 -2.2164 -1.6980 -1.6980 -1.6975 -1.6975 6.2147 6.2147 8.2945 8.2945 9.8907 9.8907 9.9040 9.9040 12.0360 12.0360 12.0415 12.0415 k = 0.5000 0.5000 0.5000 ( 4776 PWs) bands (ev): -38.0924 -38.0924 -4.1085 -4.1085 -4.1085 -4.1085 -2.2166 -2.2166 -1.6975 -1.6975 -1.6975 -1.6975 6.2221 6.2221 8.2935 8.2935 9.9002 9.9002 9.9002 9.9002 12.0321 12.0321 12.0321 12.0321 Writing output data file LiTl.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 61.10s CPU 62.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.09s CPU 62.23s 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 : 0.06s CPU 0.04s WALL ( 354 calls) cegterg : 54.98s CPU 55.80s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 38.91s CPU 39.28s WALL ( 6971 calls) s_psi : 0.75s CPU 0.77s WALL ( 6971 calls) g_psi : 0.14s CPU 0.12s WALL ( 6201 calls) cdiaghg : 15.58s CPU 16.25s WALL ( 6555 calls) cegterg:over : 1.40s CPU 1.52s WALL ( 6201 calls) cegterg:upda : 1.44s CPU 1.38s WALL ( 6201 calls) cegterg:last : 0.79s CPU 0.78s WALL ( 1124 calls) cdiaghg:chol : 0.79s CPU 0.87s WALL ( 6555 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 6555 calls) cdiaghg:para : 1.08s CPU 1.10s WALL ( 13110 calls) Called by h_psi: h_psi:vloc : 37.16s CPU 37.47s WALL ( 6971 calls) h_psi:vnl : 1.71s CPU 1.76s WALL ( 6971 calls) add_vuspsi : 0.92s CPU 0.90s WALL ( 6971 calls) General routines calbec : 0.78s CPU 0.84s WALL ( 6971 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 35.25s CPU 35.65s WALL ( 340132 calls) davcio : 0.14s CPU 0.18s WALL ( 708 calls) Parallel routines fft_scatter : 11.72s CPU 11.99s WALL ( 340147 calls) PWSCF : 1m10.67s CPU 1m19.23s WALL This run was terminated on: 20:37:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=