Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18: 8 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: ./KI.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 36 21 6 1004 447 76 Max 37 22 7 1011 464 79 Sum 1321 777 241 36257 16375 2801 bravais-lattice index = 14 lattice parameter (alat) = 7.7346 a.u. unit-cell volume = 462.7237 (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 = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.734648 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 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= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 36257 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16375 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 120, 24) NL pseudopotentials 0.06 Mb ( 60, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1006) G-vector shells 0.00 Mb ( 253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 120, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 6.4 secs Computing kpt #: 2 total cpu time spent up to now is 6.6 secs Computing kpt #: 3 total cpu time spent up to now is 6.9 secs Computing kpt #: 4 total cpu time spent up to now is 7.1 secs Computing kpt #: 5 total cpu time spent up to now is 7.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.7 secs Computing kpt #: 7 total cpu time spent up to now is 8.0 secs Computing kpt #: 8 total cpu time spent up to now is 8.2 secs Computing kpt #: 9 total cpu time spent up to now is 8.4 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.0 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.5 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.1 secs Computing kpt #: 18 total cpu time spent up to now is 10.3 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 10.7 secs Computing kpt #: 21 total cpu time spent up to now is 10.9 secs Computing kpt #: 22 total cpu time spent up to now is 11.0 secs Computing kpt #: 23 total cpu time spent up to now is 11.3 secs Computing kpt #: 24 total cpu time spent up to now is 11.4 secs Computing kpt #: 25 total cpu time spent up to now is 11.7 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.4 secs Computing kpt #: 28 total cpu time spent up to now is 12.5 secs Computing kpt #: 29 total cpu time spent up to now is 12.7 secs Computing kpt #: 30 total cpu time spent up to now is 12.8 secs Computing kpt #: 31 total cpu time spent up to now is 12.9 secs Computing kpt #: 32 total cpu time spent up to now is 13.1 secs Computing kpt #: 33 total cpu time spent up to now is 13.2 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 secs Computing kpt #: 35 total cpu time spent up to now is 13.4 secs Computing kpt #: 36 total cpu time spent up to now is 13.5 secs Computing kpt #: 37 total cpu time spent up to now is 13.7 secs Computing kpt #: 38 total cpu time spent up to now is 13.8 secs Computing kpt #: 39 total cpu time spent up to now is 13.9 secs Computing kpt #: 40 total cpu time spent up to now is 14.0 secs Computing kpt #: 41 total cpu time spent up to now is 14.1 secs Computing kpt #: 42 total cpu time spent up to now is 14.2 secs Computing kpt #: 43 total cpu time spent up to now is 14.3 secs Computing kpt #: 44 total cpu time spent up to now is 14.4 secs Computing kpt #: 45 total cpu time spent up to now is 14.6 secs Computing kpt #: 46 total cpu time spent up to now is 14.7 secs Computing kpt #: 47 total cpu time spent up to now is 14.8 secs Computing kpt #: 48 total cpu time spent up to now is 14.9 secs Computing kpt #: 49 total cpu time spent up to now is 15.0 secs Computing kpt #: 50 total cpu time spent up to now is 15.1 secs Computing kpt #: 51 total cpu time spent up to now is 15.3 secs Computing kpt #: 52 total cpu time spent up to now is 15.4 secs Computing kpt #: 53 total cpu time spent up to now is 15.5 secs Computing kpt #: 54 total cpu time spent up to now is 15.7 secs Computing kpt #: 55 total cpu time spent up to now is 15.9 secs Computing kpt #: 56 total cpu time spent up to now is 16.1 secs Computing kpt #: 57 total cpu time spent up to now is 16.2 secs Computing kpt #: 58 total cpu time spent up to now is 16.3 secs Computing kpt #: 59 total cpu time spent up to now is 16.4 secs Computing kpt #: 60 total cpu time spent up to now is 16.6 secs Computing kpt #: 61 total cpu time spent up to now is 16.7 secs Computing kpt #: 62 total cpu time spent up to now is 16.8 secs Computing kpt #: 63 total cpu time spent up to now is 16.9 secs Computing kpt #: 64 total cpu time spent up to now is 17.0 secs Computing kpt #: 65 total cpu time spent up to now is 17.2 secs Computing kpt #: 66 total cpu time spent up to now is 17.3 secs Computing kpt #: 67 total cpu time spent up to now is 17.4 secs Computing kpt #: 68 total cpu time spent up to now is 17.5 secs Computing kpt #: 69 total cpu time spent up to now is 17.6 secs Computing kpt #: 70 total cpu time spent up to now is 17.7 secs Computing kpt #: 71 total cpu time spent up to now is 17.8 secs Computing kpt #: 72 total cpu time spent up to now is 17.9 secs Computing kpt #: 73 total cpu time spent up to now is 18.0 secs Computing kpt #: 74 total cpu time spent up to now is 18.1 secs Computing kpt #: 75 total cpu time spent up to now is 18.3 secs Computing kpt #: 76 total cpu time spent up to now is 18.4 secs Computing kpt #: 77 total cpu time spent up to now is 18.5 secs Computing kpt #: 78 total cpu time spent up to now is 18.6 secs Computing kpt #: 79 total cpu time spent up to now is 18.7 secs Computing kpt #: 80 total cpu time spent up to now is 18.8 secs Computing kpt #: 81 total cpu time spent up to now is 18.9 secs Computing kpt #: 82 total cpu time spent up to now is 19.0 secs Computing kpt #: 83 total cpu time spent up to now is 19.1 secs Computing kpt #: 84 total cpu time spent up to now is 19.2 secs Computing kpt #: 85 total cpu time spent up to now is 19.3 secs Computing kpt #: 86 total cpu time spent up to now is 19.4 secs Computing kpt #: 87 total cpu time spent up to now is 19.5 secs Computing kpt #: 88 total cpu time spent up to now is 19.6 secs Computing kpt #: 89 total cpu time spent up to now is 19.7 secs Computing kpt #: 90 total cpu time spent up to now is 19.8 secs Computing kpt #: 91 total cpu time spent up to now is 19.9 secs Computing kpt #: 92 total cpu time spent up to now is 20.1 secs Computing kpt #: 93 total cpu time spent up to now is 20.2 secs Computing kpt #: 94 total cpu time spent up to now is 20.3 secs Computing kpt #: 95 total cpu time spent up to now is 20.4 secs Computing kpt #: 96 total cpu time spent up to now is 20.5 secs Computing kpt #: 97 total cpu time spent up to now is 20.6 secs Computing kpt #: 98 total cpu time spent up to now is 20.7 secs Computing kpt #: 99 total cpu time spent up to now is 20.8 secs Computing kpt #: 100 total cpu time spent up to now is 20.9 secs Computing kpt #: 101 total cpu time spent up to now is 21.1 secs Computing kpt #: 102 total cpu time spent up to now is 21.2 secs Computing kpt #: 103 total cpu time spent up to now is 21.3 secs Computing kpt #: 104 total cpu time spent up to now is 21.4 secs Computing kpt #: 105 total cpu time spent up to now is 21.6 secs Computing kpt #: 106 total cpu time spent up to now is 21.7 secs Computing kpt #: 107 total cpu time spent up to now is 21.9 secs Computing kpt #: 108 total cpu time spent up to now is 22.0 secs Computing kpt #: 109 total cpu time spent up to now is 22.1 secs Computing kpt #: 110 total cpu time spent up to now is 22.3 secs Computing kpt #: 111 total cpu time spent up to now is 22.4 secs Computing kpt #: 112 total cpu time spent up to now is 22.5 secs Computing kpt #: 113 total cpu time spent up to now is 22.7 secs Computing kpt #: 114 total cpu time spent up to now is 22.8 secs Computing kpt #: 115 total cpu time spent up to now is 23.0 secs Computing kpt #: 116 total cpu time spent up to now is 23.1 secs Computing kpt #: 117 total cpu time spent up to now is 23.3 secs Computing kpt #: 118 total cpu time spent up to now is 23.4 secs Computing kpt #: 119 total cpu time spent up to now is 23.5 secs Computing kpt #: 120 total cpu time spent up to now is 23.7 secs Computing kpt #: 121 total cpu time spent up to now is 23.8 secs Computing kpt #: 122 total cpu time spent up to now is 24.0 secs Computing kpt #: 123 total cpu time spent up to now is 24.1 secs Computing kpt #: 124 total cpu time spent up to now is 24.3 secs Computing kpt #: 125 total cpu time spent up to now is 24.4 secs Computing kpt #: 126 total cpu time spent up to now is 24.6 secs Computing kpt #: 127 total cpu time spent up to now is 24.8 secs Computing kpt #: 128 total cpu time spent up to now is 25.0 secs Computing kpt #: 129 total cpu time spent up to now is 25.1 secs Computing kpt #: 130 total cpu time spent up to now is 25.3 secs Computing kpt #: 131 total cpu time spent up to now is 25.5 secs Computing kpt #: 132 total cpu time spent up to now is 25.7 secs Computing kpt #: 133 total cpu time spent up to now is 25.9 secs Computing kpt #: 134 total cpu time spent up to now is 26.0 secs Computing kpt #: 135 total cpu time spent up to now is 26.1 secs Computing kpt #: 136 total cpu time spent up to now is 26.3 secs Computing kpt #: 137 total cpu time spent up to now is 26.4 secs Computing kpt #: 138 total cpu time spent up to now is 26.5 secs Computing kpt #: 139 total cpu time spent up to now is 26.7 secs Computing kpt #: 140 total cpu time spent up to now is 27.0 secs Computing kpt #: 141 total cpu time spent up to now is 27.3 secs Computing kpt #: 142 total cpu time spent up to now is 27.5 secs Computing kpt #: 143 total cpu time spent up to now is 27.7 secs Computing kpt #: 144 total cpu time spent up to now is 27.9 secs Computing kpt #: 145 total cpu time spent up to now is 28.1 secs Computing kpt #: 146 total cpu time spent up to now is 28.4 secs Computing kpt #: 147 total cpu time spent up to now is 28.6 secs Computing kpt #: 148 total cpu time spent up to now is 28.8 secs Computing kpt #: 149 total cpu time spent up to now is 28.9 secs Computing kpt #: 150 total cpu time spent up to now is 29.1 secs Computing kpt #: 151 total cpu time spent up to now is 29.2 secs Computing kpt #: 152 total cpu time spent up to now is 29.3 secs Computing kpt #: 153 total cpu time spent up to now is 29.5 secs Computing kpt #: 154 total cpu time spent up to now is 29.7 secs Computing kpt #: 155 total cpu time spent up to now is 29.9 secs Computing kpt #: 156 total cpu time spent up to now is 30.0 secs Computing kpt #: 157 total cpu time spent up to now is 30.2 secs Computing kpt #: 158 total cpu time spent up to now is 30.4 secs Computing kpt #: 159 total cpu time spent up to now is 30.5 secs Computing kpt #: 160 total cpu time spent up to now is 30.7 secs Computing kpt #: 161 total cpu time spent up to now is 30.9 secs Computing kpt #: 162 total cpu time spent up to now is 31.1 secs Computing kpt #: 163 total cpu time spent up to now is 31.2 secs Computing kpt #: 164 total cpu time spent up to now is 31.3 secs Computing kpt #: 165 total cpu time spent up to now is 31.4 secs Computing kpt #: 166 total cpu time spent up to now is 31.5 secs Computing kpt #: 167 total cpu time spent up to now is 31.6 secs Computing kpt #: 168 total cpu time spent up to now is 31.8 secs Computing kpt #: 169 total cpu time spent up to now is 31.9 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 32.1 secs Computing kpt #: 172 total cpu time spent up to now is 32.2 secs Computing kpt #: 173 total cpu time spent up to now is 32.3 secs Computing kpt #: 174 total cpu time spent up to now is 32.4 secs Computing kpt #: 175 total cpu time spent up to now is 32.5 secs Computing kpt #: 176 total cpu time spent up to now is 32.6 secs Computing kpt #: 177 total cpu time spent up to now is 32.7 secs Computing kpt #: 178 total cpu time spent up to now is 32.8 secs Computing kpt #: 179 total cpu time spent up to now is 32.9 secs Computing kpt #: 180 total cpu time spent up to now is 33.0 secs Computing kpt #: 181 total cpu time spent up to now is 33.1 secs Computing kpt #: 182 total cpu time spent up to now is 33.2 secs Computing kpt #: 183 total cpu time spent up to now is 33.3 secs Computing kpt #: 184 total cpu time spent up to now is 33.4 secs Computing kpt #: 185 total cpu time spent up to now is 33.5 secs Computing kpt #: 186 total cpu time spent up to now is 33.6 secs Computing kpt #: 187 total cpu time spent up to now is 33.7 secs Computing kpt #: 188 total cpu time spent up to now is 33.8 secs Computing kpt #: 189 total cpu time spent up to now is 33.9 secs Computing kpt #: 190 total cpu time spent up to now is 34.0 secs Computing kpt #: 191 total cpu time spent up to now is 34.1 secs Computing kpt #: 192 total cpu time spent up to now is 34.2 secs Computing kpt #: 193 total cpu time spent up to now is 34.3 secs Computing kpt #: 194 total cpu time spent up to now is 34.5 secs Computing kpt #: 195 total cpu time spent up to now is 34.6 secs Computing kpt #: 196 total cpu time spent up to now is 34.7 secs Computing kpt #: 197 total cpu time spent up to now is 34.8 secs Computing kpt #: 198 total cpu time spent up to now is 34.9 secs Computing kpt #: 199 total cpu time spent up to now is 35.0 secs Computing kpt #: 200 total cpu time spent up to now is 35.1 secs Computing kpt #: 201 total cpu time spent up to now is 35.2 secs Computing kpt #: 202 total cpu time spent up to now is 35.3 secs Computing kpt #: 203 total cpu time spent up to now is 35.5 secs Computing kpt #: 204 total cpu time spent up to now is 35.6 secs Computing kpt #: 205 total cpu time spent up to now is 35.7 secs Computing kpt #: 206 total cpu time spent up to now is 35.8 secs Computing kpt #: 207 total cpu time spent up to now is 35.9 secs Computing kpt #: 208 total cpu time spent up to now is 36.0 secs Computing kpt #: 209 total cpu time spent up to now is 36.1 secs Computing kpt #: 210 total cpu time spent up to now is 36.3 secs Computing kpt #: 211 total cpu time spent up to now is 36.4 secs Computing kpt #: 212 total cpu time spent up to now is 36.5 secs Computing kpt #: 213 total cpu time spent up to now is 36.6 secs Computing kpt #: 214 total cpu time spent up to now is 36.7 secs Computing kpt #: 215 total cpu time spent up to now is 36.8 secs Computing kpt #: 216 total cpu time spent up to now is 36.9 secs Computing kpt #: 217 total cpu time spent up to now is 37.0 secs Computing kpt #: 218 total cpu time spent up to now is 37.1 secs Computing kpt #: 219 total cpu time spent up to now is 37.2 secs Computing kpt #: 220 total cpu time spent up to now is 37.3 secs Computing kpt #: 221 total cpu time spent up to now is 37.4 secs Computing kpt #: 222 total cpu time spent up to now is 37.6 secs Computing kpt #: 223 total cpu time spent up to now is 37.7 secs Computing kpt #: 224 total cpu time spent up to now is 37.8 secs Computing kpt #: 225 total cpu time spent up to now is 37.9 secs Computing kpt #: 226 total cpu time spent up to now is 38.0 secs Computing kpt #: 227 total cpu time spent up to now is 38.1 secs Computing kpt #: 228 total cpu time spent up to now is 38.2 secs Computing kpt #: 229 total cpu time spent up to now is 38.3 secs Computing kpt #: 230 total cpu time spent up to now is 38.4 secs Computing kpt #: 231 total cpu time spent up to now is 38.5 secs Computing kpt #: 232 total cpu time spent up to now is 38.6 secs Computing kpt #: 233 total cpu time spent up to now is 38.7 secs Computing kpt #: 234 total cpu time spent up to now is 38.8 secs Computing kpt #: 235 total cpu time spent up to now is 38.9 secs Computing kpt #: 236 total cpu time spent up to now is 39.0 secs Computing kpt #: 237 total cpu time spent up to now is 39.2 secs Computing kpt #: 238 total cpu time spent up to now is 39.3 secs Computing kpt #: 239 total cpu time spent up to now is 39.4 secs Computing kpt #: 240 total cpu time spent up to now is 39.5 secs Computing kpt #: 241 total cpu time spent up to now is 39.6 secs Computing kpt #: 242 total cpu time spent up to now is 39.7 secs Computing kpt #: 243 total cpu time spent up to now is 39.9 secs Computing kpt #: 244 total cpu time spent up to now is 40.0 secs Computing kpt #: 245 total cpu time spent up to now is 40.1 secs Computing kpt #: 246 total cpu time spent up to now is 40.2 secs Computing kpt #: 247 total cpu time spent up to now is 40.3 secs Computing kpt #: 248 total cpu time spent up to now is 40.4 secs Computing kpt #: 249 total cpu time spent up to now is 40.5 secs Computing kpt #: 250 total cpu time spent up to now is 40.6 secs Computing kpt #: 251 total cpu time spent up to now is 40.8 secs Computing kpt #: 252 total cpu time spent up to now is 40.9 secs Computing kpt #: 253 total cpu time spent up to now is 41.0 secs Computing kpt #: 254 total cpu time spent up to now is 41.1 secs Computing kpt #: 255 total cpu time spent up to now is 41.2 secs Computing kpt #: 256 total cpu time spent up to now is 41.3 secs Computing kpt #: 257 total cpu time spent up to now is 41.4 secs Computing kpt #: 258 total cpu time spent up to now is 41.5 secs Computing kpt #: 259 total cpu time spent up to now is 41.6 secs Computing kpt #: 260 total cpu time spent up to now is 41.7 secs Computing kpt #: 261 total cpu time spent up to now is 41.8 secs Computing kpt #: 262 total cpu time spent up to now is 42.0 secs Computing kpt #: 263 total cpu time spent up to now is 42.1 secs Computing kpt #: 264 total cpu time spent up to now is 42.2 secs Computing kpt #: 265 total cpu time spent up to now is 42.3 secs Computing kpt #: 266 total cpu time spent up to now is 42.4 secs Computing kpt #: 267 total cpu time spent up to now is 42.5 secs Computing kpt #: 268 total cpu time spent up to now is 42.6 secs Computing kpt #: 269 total cpu time spent up to now is 42.7 secs Computing kpt #: 270 total cpu time spent up to now is 42.8 secs Computing kpt #: 271 total cpu time spent up to now is 42.9 secs Computing kpt #: 272 total cpu time spent up to now is 43.0 secs Computing kpt #: 273 total cpu time spent up to now is 43.1 secs Computing kpt #: 274 total cpu time spent up to now is 43.2 secs Computing kpt #: 275 total cpu time spent up to now is 43.3 secs Computing kpt #: 276 total cpu time spent up to now is 43.3 secs Computing kpt #: 277 total cpu time spent up to now is 43.4 secs Computing kpt #: 278 total cpu time spent up to now is 43.5 secs Computing kpt #: 279 total cpu time spent up to now is 43.6 secs Computing kpt #: 280 total cpu time spent up to now is 43.7 secs Computing kpt #: 281 total cpu time spent up to now is 43.8 secs Computing kpt #: 282 total cpu time spent up to now is 43.9 secs Computing kpt #: 283 total cpu time spent up to now is 44.0 secs Computing kpt #: 284 total cpu time spent up to now is 44.1 secs Computing kpt #: 285 total cpu time spent up to now is 44.2 secs Computing kpt #: 286 total cpu time spent up to now is 44.3 secs Computing kpt #: 287 total cpu time spent up to now is 44.4 secs Computing kpt #: 288 total cpu time spent up to now is 44.5 secs Computing kpt #: 289 total cpu time spent up to now is 44.6 secs Computing kpt #: 290 total cpu time spent up to now is 44.7 secs Computing kpt #: 291 total cpu time spent up to now is 44.8 secs Computing kpt #: 292 total cpu time spent up to now is 44.9 secs Computing kpt #: 293 total cpu time spent up to now is 45.0 secs Computing kpt #: 294 total cpu time spent up to now is 45.1 secs Computing kpt #: 295 total cpu time spent up to now is 45.2 secs Computing kpt #: 296 total cpu time spent up to now is 45.4 secs Computing kpt #: 297 total cpu time spent up to now is 45.5 secs Computing kpt #: 298 total cpu time spent up to now is 45.6 secs Computing kpt #: 299 total cpu time spent up to now is 45.7 secs Computing kpt #: 300 total cpu time spent up to now is 45.8 secs ethr = 6.25E-08, avg # of iterations = 23.9 total cpu time spent up to now is 45.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -25.1044 -25.1044 -8.7416 -8.7416 -8.4748 -8.4748 -8.4748 -8.4748 -7.3761 -7.3761 3.0140 3.0140 4.0703 4.0703 4.0703 4.0703 7.9296 7.9296 8.6056 8.6056 8.6056 8.6056 12.6800 12.6800 k = 0.0000 0.0128-0.0000 ( 2087 PWs) bands (ev): -25.1043 -25.1043 -8.7417 -8.7417 -8.4752 -8.4752 -8.4747 -8.4747 -7.3751 -7.3751 3.0123 3.0123 4.0656 4.0656 4.0704 4.0704 7.9350 7.9350 8.6069 8.6069 8.6109 8.6109 12.6793 12.6802 k = 0.0000 0.0256-0.0000 ( 2071 PWs) bands (ev): -25.1042 -25.1042 -8.7423 -8.7423 -8.4767 -8.4767 -8.4746 -8.4746 -7.3721 -7.3721 3.0073 3.0073 4.0516 4.0516 4.0707 4.0707 7.9509 7.9509 8.6108 8.6108 8.6270 8.6270 12.6771 12.6774 k = 0.0000 0.0385-0.0000 ( 2063 PWs) bands (ev): -25.1041 -25.1041 -8.7432 -8.7432 -8.4791 -8.4791 -8.4744 -8.4744 -7.3671 -7.3671 2.9987 2.9987 4.0291 4.0291 4.0711 4.0711 7.9765 7.9765 8.6174 8.6174 8.6540 8.6540 12.6735 12.6736 k = 0.0000 0.0513-0.0000 ( 2063 PWs) bands (ev): -25.1040 -25.1040 -8.7445 -8.7445 -8.4824 -8.4824 -8.4742 -8.4742 -7.3603 -7.3603 2.9862 2.9862 3.9990 3.9990 4.0717 4.0717 8.0105 8.0105 8.6266 8.6266 8.6925 8.6925 12.6686 12.6686 k = 0.0000 0.0641-0.0000 ( 2055 PWs) bands (ev): -25.1039 -25.1039 -8.7462 -8.7462 -8.4864 -8.4864 -8.4739 -8.4739 -7.3516 -7.3516 2.9695 2.9695 3.9629 3.9629 4.0725 4.0725 8.0514 8.0514 8.6385 8.6385 8.7428 8.7428 12.6624 12.6625 k = 0.0000 0.0769-0.0000 ( 2055 PWs) bands (ev): -25.1037 -25.1037 -8.7483 -8.7483 -8.4912 -8.4912 -8.4735 -8.4735 -7.3412 -7.3412 2.9482 2.9482 3.9222 3.9222 4.0734 4.0734 8.0977 8.0977 8.6529 8.6529 8.8051 8.8051 12.6553 12.6553 k = 0.0000 0.0897-0.0000 ( 2055 PWs) bands (ev): -25.1035 -25.1035 -8.7509 -8.7509 -8.4966 -8.4966 -8.4731 -8.4731 -7.3292 -7.3292 2.9217 2.9217 3.8788 3.8788 4.0745 4.0745 8.1478 8.1478 8.6700 8.6700 8.8796 8.8796 12.6473 12.6473 k = 0.0000 0.1026-0.0000 ( 2043 PWs) bands (ev): -25.1032 -25.1032 -8.7540 -8.7540 -8.5024 -8.5024 -8.4726 -8.4726 -7.3156 -7.3156 2.8896 2.8896 3.8344 3.8344 4.0757 4.0757 8.2006 8.2006 8.6897 8.6897 8.9659 8.9659 12.6385 12.6386 k = 0.0000 0.1154-0.0000 ( 2039 PWs) bands (ev): -25.1030 -25.1030 -8.7576 -8.7576 -8.5085 -8.5085 -8.4720 -8.4720 -7.3007 -7.3007 2.8513 2.8513 3.7906 3.7906 4.0770 4.0770 8.2555 8.2555 8.7121 8.7121 9.0633 9.0633 12.6294 12.6294 k = 0.0000 0.1282-0.0000 ( 2040 PWs) bands (ev): -25.1027 -25.1027 -8.7616 -8.7616 -8.5148 -8.5148 -8.4715 -8.4715 -7.2845 -7.2845 2.8067 2.8067 3.7486 3.7486 4.0785 4.0785 8.3119 8.3119 8.7370 8.7370 9.1710 9.1710 12.6199 12.6199 k = 0.0000 0.1410-0.0000 ( 2032 PWs) bands (ev): -25.1024 -25.1024 -8.7662 -8.7662 -8.5212 -8.5212 -8.4708 -8.4708 -7.2672 -7.2672 2.7557 2.7557 3.7097 3.7097 4.0801 4.0801 8.3697 8.3697 8.7645 8.7645 9.2876 9.2876 12.6105 12.6105 k = 0.0000 0.1538-0.0000 ( 2032 PWs) bands (ev): -25.1021 -25.1021 -8.7714 -8.7714 -8.5276 -8.5276 -8.4701 -8.4701 -7.2489 -7.2489 2.6986 2.6986 3.6745 3.6745 4.0818 4.0818 8.4289 8.4289 8.7946 8.7946 9.4119 9.4119 12.6012 12.6013 k = 0.0000 0.1667-0.0000 ( 2032 PWs) bands (ev): -25.1018 -25.1018 -8.7771 -8.7771 -8.5338 -8.5338 -8.4694 -8.4694 -7.2297 -7.2297 2.6359 2.6359 3.6434 3.6434 4.0836 4.0836 8.4897 8.4897 8.8272 8.8272 9.5425 9.5425 12.5925 12.5925 k = 0.0000 0.1795-0.0000 ( 2032 PWs) bands (ev): -25.1015 -25.1015 -8.7833 -8.7833 -8.5397 -8.5397 -8.4687 -8.4687 -7.2099 -7.2099 2.5683 2.5683 3.6162 3.6162 4.0854 4.0854 8.5521 8.5521 8.8624 8.8624 9.6782 9.6782 12.5844 12.5844 k = 0.0000 0.1923-0.0000 ( 2028 PWs) bands (ev): -25.1011 -25.1011 -8.7901 -8.7901 -8.5454 -8.5454 -8.4679 -8.4679 -7.1895 -7.1895 2.4967 2.4967 3.5929 3.5929 4.0873 4.0873 8.6163 8.6163 8.9002 8.9002 9.8176 9.8176 12.5772 12.5773 k = 0.0000 0.2051-0.0000 ( 2028 PWs) bands (ev): -25.1007 -25.1007 -8.7973 -8.7973 -8.5507 -8.5507 -8.4671 -8.4671 -7.1686 -7.1686 2.4220 2.4220 3.5731 3.5731 4.0893 4.0893 8.6823 8.6823 8.9404 8.9404 9.9595 9.9595 12.5713 12.5713 k = 0.0000 0.2179-0.0000 ( 2032 PWs) bands (ev): -25.1004 -25.1004 -8.8049 -8.8049 -8.5556 -8.5556 -8.4662 -8.4662 -7.1474 -7.1474 2.3453 2.3453 3.5563 3.5563 4.0913 4.0913 8.7501 8.7501 8.9832 8.9832 10.1028 10.1028 12.5667 12.5667 k = 0.0000 0.2308-0.0000 ( 2024 PWs) bands (ev): -25.1000 -25.1000 -8.8129 -8.8129 -8.5600 -8.5600 -8.4654 -8.4654 -7.1261 -7.1261 2.2673 2.2673 3.5422 3.5422 4.0933 4.0933 8.8196 8.8196 9.0284 9.0284 10.2465 10.2465 12.5637 12.5637 k = 0.0000 0.2436-0.0000 ( 2024 PWs) bands (ev): -25.0996 -25.0996 -8.8212 -8.8212 -8.5641 -8.5641 -8.4646 -8.4646 -7.1047 -7.1047 2.1889 2.1889 3.5305 3.5305 4.0954 4.0954 8.8909 8.8909 9.0761 9.0761 10.3894 10.3894 12.5625 12.5625 k = 0.0000 0.2564-0.0000 ( 2036 PWs) bands (ev): -25.0993 -25.0993 -8.8297 -8.8297 -8.5677 -8.5677 -8.4637 -8.4637 -7.0833 -7.0833 2.1108 2.1108 3.5206 3.5206 4.0974 4.0974 8.9637 8.9637 9.1262 9.1262 10.5305 10.5305 12.5633 12.5633 k = 0.0000 0.2692-0.0000 ( 2036 PWs) bands (ev): -25.0989 -25.0989 -8.8383 -8.8383 -8.5709 -8.5709 -8.4629 -8.4629 -7.0622 -7.0622 2.0337 2.0337 3.5124 3.5124 4.0994 4.0994 9.0378 9.0378 9.1786 9.1786 10.6688 10.6688 12.5663 12.5663 k = 0.0000 0.2821-0.0000 ( 2036 PWs) bands (ev): -25.0986 -25.0986 -8.8470 -8.8470 -8.5738 -8.5738 -8.4620 -8.4620 -7.0413 -7.0413 1.9582 1.9582 3.5056 3.5056 4.1014 4.1014 9.1131 9.1131 9.2334 9.2334 10.8034 10.8034 12.5716 12.5716 k = 0.0000 0.2949-0.0000 ( 2040 PWs) bands (ev): -25.0982 -25.0982 -8.8556 -8.8556 -8.5763 -8.5763 -8.4612 -8.4612 -7.0210 -7.0210 1.8848 1.8848 3.4999 3.4999 4.1034 4.1034 9.1892 9.1892 9.2904 9.2904 10.9334 10.9334 12.5794 12.5795 k = 0.0000 0.3077-0.0000 ( 2040 PWs) bands (ev): -25.0979 -25.0979 -8.8641 -8.8641 -8.5785 -8.5785 -8.4604 -8.4604 -7.0011 -7.0011 1.8139 1.8139 3.4952 3.4952 4.1053 4.1053 9.2659 9.2659 9.3495 9.3495 11.0578 11.0578 12.4810 12.4810 k = 0.0000 0.3205-0.0000 ( 2040 PWs) bands (ev): -25.0975 -25.0975 -8.8724 -8.8724 -8.5803 -8.5803 -8.4596 -8.4596 -6.9819 -6.9819 1.7460 1.7460 3.4913 3.4913 4.1071 4.1071 9.3427 9.3427 9.4108 9.4108 11.1758 11.1758 12.3561 12.3561 k = 0.0000 0.3333-0.0000 ( 2040 PWs) bands (ev): -25.0972 -25.0972 -8.8804 -8.8804 -8.5820 -8.5820 -8.4589 -8.4589 -6.9634 -6.9634 1.6813 1.6813 3.4881 3.4881 4.1089 4.1089 9.4192 9.4192 9.4740 9.4740 11.2865 11.2865 12.2330 12.2330 k = 0.0000 0.3462-0.0000 ( 2040 PWs) bands (ev): -25.0969 -25.0969 -8.8881 -8.8881 -8.5834 -8.5834 -8.4582 -8.4582 -6.9459 -6.9459 1.6203 1.6203 3.4855 3.4855 4.1105 4.1105 9.4949 9.4949 9.5391 9.5391 11.3892 11.3892 12.1121 12.1121 k = 0.0000 0.3590-0.0000 ( 2040 PWs) bands (ev): -25.0966 -25.0966 -8.8954 -8.8954 -8.5846 -8.5846 -8.4575 -8.4575 -6.9293 -6.9293 1.5632 1.5632 3.4833 3.4833 4.1121 4.1121 9.5692 9.5692 9.6057 9.6057 11.4833 11.4833 11.9937 11.9937 k = 0.0000 0.3718-0.0000 ( 2040 PWs) bands (ev): -25.0963 -25.0963 -8.9023 -8.9023 -8.5856 -8.5856 -8.4568 -8.4568 -6.9138 -6.9138 1.5103 1.5103 3.4816 3.4816 4.1136 4.1136 9.6414 9.6414 9.6737 9.6737 11.5682 11.5682 11.8782 11.8782 k = 0.0000 0.3846-0.0000 ( 2048 PWs) bands (ev): -25.0961 -25.0961 -8.9087 -8.9087 -8.5865 -8.5865 -8.4563 -8.4563 -6.8995 -6.8995 1.4617 1.4617 3.4801 3.4801 4.1149 4.1149 9.7109 9.7109 9.7428 9.7428 11.6435 11.6435 11.7660 11.7660 k = 0.0000 0.3974-0.0000 ( 2048 PWs) bands (ev): -25.0958 -25.0958 -8.9144 -8.9144 -8.5872 -8.5872 -8.4557 -8.4557 -6.8864 -6.8864 1.4177 1.4177 3.4790 3.4790 4.1161 4.1161 9.7768 9.7768 9.8124 9.8124 11.6576 11.6576 11.7090 11.7090 k = 0.0000 0.4103-0.0000 ( 2056 PWs) bands (ev): -25.0956 -25.0956 -8.9197 -8.9197 -8.5878 -8.5878 -8.4553 -8.4553 -6.8747 -6.8747 1.3785 1.3785 3.4781 3.4781 4.1172 4.1172 9.8383 9.8383 9.8820 9.8820 11.5537 11.5537 11.7649 11.7649 k = 0.0000 0.4231-0.0000 ( 2056 PWs) bands (ev): -25.0955 -25.0955 -8.9242 -8.9242 -8.5883 -8.5883 -8.4548 -8.4548 -6.8643 -6.8643 1.3442 1.3442 3.4773 3.4773 4.1182 4.1182 9.8944 9.8944 9.9505 9.9505 11.4553 11.4553 11.8112 11.8112 k = 0.0000 0.4359-0.0000 ( 2056 PWs) bands (ev): -25.0953 -25.0953 -8.9282 -8.9282 -8.5886 -8.5886 -8.4545 -8.4545 -6.8555 -6.8555 1.3150 1.3150 3.4768 3.4768 4.1190 4.1190 9.9442 9.9442 10.0167 10.0167 11.3638 11.3638 11.8486 11.8486 k = 0.0000 0.4487-0.0000 ( 2064 PWs) bands (ev): -25.0952 -25.0952 -8.9314 -8.9314 -8.5890 -8.5890 -8.4542 -8.4542 -6.8482 -6.8482 1.2909 1.2909 3.4763 3.4763 4.1197 4.1197 9.9866 9.9866 10.0787 10.0787 11.2810 11.2810 11.8776 11.8776 k = 0.0000 0.4615-0.0000 ( 2064 PWs) bands (ev): -25.0951 -25.0951 -8.9340 -8.9340 -8.5892 -8.5892 -8.4539 -8.4539 -6.8424 -6.8424 1.2721 1.2721 3.4760 3.4760 4.1202 4.1202 10.0207 10.0207 10.1337 10.1337 11.2099 11.2099 11.8991 11.8991 k = 0.0000 0.4744-0.0000 ( 2064 PWs) bands (ev): -25.0950 -25.0950 -8.9358 -8.9358 -8.5893 -8.5893 -8.4538 -8.4538 -6.8383 -6.8383 1.2586 1.2586 3.4758 3.4758 4.1206 4.1206 10.0458 10.0458 10.1780 10.1780 11.1540 11.1540 11.9137 11.9137 k = 0.0000 0.4872-0.0000 ( 2052 PWs) bands (ev): -25.0949 -25.0949 -8.9369 -8.9369 -8.5894 -8.5894 -8.4536 -8.4536 -6.8358 -6.8358 1.2505 1.2505 3.4757 3.4757 4.1209 4.1209 10.0611 10.0611 10.2073 10.2073 11.1178 11.1178 11.9222 11.9222 k = 0.0000 0.5000-0.0000 ( 2040 PWs) bands (ev): -25.0948 -25.0948 -8.9373 -8.9373 -8.5894 -8.5894 -8.4536 -8.4536 -6.8349 -6.8349 1.2478 1.2478 3.4757 3.4757 4.1209 4.1209 10.0662 10.0662 10.2175 10.2175 11.1052 11.1052 11.9250 11.9250 k = 0.0000 0.5000-0.0000 ( 2040 PWs) bands (ev): -25.0948 -25.0948 -8.9373 -8.9373 -8.5894 -8.5894 -8.4536 -8.4536 -6.8349 -6.8349 1.2478 1.2478 3.4757 3.4757 4.1209 4.1209 10.0662 10.0662 10.2175 10.2175 11.1052 11.1052 11.9250 11.9250 k = 0.0128 0.5000-0.0000 ( 2048 PWs) bands (ev): -25.0949 -25.0949 -8.9370 -8.9370 -8.5895 -8.5895 -8.4537 -8.4537 -6.8350 -6.8350 1.2487 1.2487 3.4742 3.4742 4.1192 4.1192 10.0687 10.0687 10.2165 10.2165 11.1090 11.1090 11.9129 11.9129 k = 0.0256 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0949 -25.0949 -8.9363 -8.9363 -8.5897 -8.5897 -8.4541 -8.4541 -6.8351 -6.8351 1.2516 1.2516 3.4698 3.4698 4.1139 4.1139 10.0761 10.0761 10.2134 10.2134 11.1207 11.1207 11.8787 11.8787 k = 0.0385 0.5000-0.0000 ( 2060 PWs) bands (ev): -25.0948 -25.0948 -8.9352 -8.9352 -8.5900 -8.5900 -8.4547 -8.4547 -6.8353 -6.8353 1.2564 1.2564 3.4623 3.4623 4.1056 4.1056 10.0876 10.0876 10.2076 10.2076 11.1407 11.1407 11.8272 11.8272 k = 0.0513 0.5000-0.0000 ( 2060 PWs) bands (ev): -25.0947 -25.0947 -8.9336 -8.9336 -8.5904 -8.5904 -8.4555 -8.4555 -6.8356 -6.8356 1.2630 1.2630 3.4514 3.4514 4.0948 4.0948 10.1022 10.1022 10.1983 10.1983 11.1696 11.1696 11.7647 11.7647 k = 0.0641 0.5000-0.0000 ( 2062 PWs) bands (ev): -25.0946 -25.0946 -8.9316 -8.9316 -8.5910 -8.5910 -8.4566 -8.4566 -6.8360 -6.8360 1.2715 1.2715 3.4367 3.4367 4.0822 4.0822 10.1187 10.1187 10.1844 10.1844 11.2081 11.2081 11.6974 11.6974 k = 0.0769 0.5000-0.0000 ( 2058 PWs) bands (ev): -25.0944 -25.0944 -8.9291 -8.9291 -8.5917 -8.5917 -8.4578 -8.4578 -6.8365 -6.8365 1.2818 1.2818 3.4178 3.4178 4.0687 4.0687 10.1355 10.1355 10.1647 10.1647 11.2569 11.2569 11.6312 11.6312 k = 0.0897 0.5000-0.0000 ( 2050 PWs) bands (ev): -25.0942 -25.0942 -8.9263 -8.9263 -8.5925 -8.5925 -8.4592 -8.4592 -6.8370 -6.8370 1.2938 1.2938 3.3945 3.3945 4.0553 4.0553 10.1360 10.1360 10.1527 10.1527 11.3157 11.3157 11.5717 11.5717 k = 0.1026 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0940 -25.0940 -8.9231 -8.9231 -8.5934 -8.5934 -8.4607 -8.4607 -6.8376 -6.8376 1.3075 1.3075 3.3663 3.3663 4.0427 4.0427 10.0998 10.0998 10.1663 10.1663 11.3805 11.3805 11.5275 11.5275 k = 0.1154 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0938 -25.0938 -8.9196 -8.9196 -8.5945 -8.5945 -8.4623 -8.4623 -6.8383 -6.8383 1.3228 1.3228 3.3332 3.3332 4.0317 4.0317 10.0530 10.0530 10.1775 10.1775 11.4243 11.4243 11.5286 11.5286 k = 0.1282 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0936 -25.0936 -8.9157 -8.9157 -8.5957 -8.5957 -8.4640 -8.4640 -6.8391 -6.8391 1.3396 1.3396 3.2952 3.2952 4.0229 4.0229 9.9953 9.9953 10.1853 10.1853 11.4203 11.4203 11.6033 11.6033 k = 0.1410 0.5000-0.0000 ( 2052 PWs) bands (ev): -25.0933 -25.0933 -8.9116 -8.9116 -8.5971 -8.5971 -8.4657 -8.4657 -6.8400 -6.8400 1.3577 1.3577 3.2527 3.2527 4.0165 4.0165 9.9271 9.9271 10.1895 10.1895 11.4122 11.4122 11.7084 11.7084 k = 0.1538 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0930 -25.0930 -8.9073 -8.9073 -8.5986 -8.5986 -8.4675 -8.4675 -6.8409 -6.8409 1.3772 1.3772 3.2061 3.2061 4.0127 4.0127 9.8492 9.8492 10.1902 10.1902 11.4144 11.4144 11.8282 11.8282 k = 0.1667 0.5000-0.0000 ( 2052 PWs) bands (ev): -25.0927 -25.0927 -8.9027 -8.9027 -8.6001 -8.6001 -8.4692 -8.4692 -6.8419 -6.8419 1.3978 1.3978 3.1559 3.1559 4.0115 4.0115 9.7631 9.7631 10.1877 10.1877 11.4288 11.4288 11.9571 11.9571 k = 0.1795 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0924 -25.0924 -8.8981 -8.8981 -8.6018 -8.6018 -8.4708 -8.4708 -6.8430 -6.8430 1.4193 1.4193 3.1029 3.1029 4.0127 4.0127 9.6705 9.6705 10.1822 10.1822 11.4548 11.4548 11.8953 11.8953 k = 0.1923 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0921 -25.0921 -8.8933 -8.8933 -8.6036 -8.6036 -8.4724 -8.4724 -6.8441 -6.8441 1.4417 1.4417 3.0477 3.0477 4.0162 4.0162 9.5730 9.5730 10.1742 10.1742 11.4914 11.4914 11.8190 11.8190 k = 0.2051 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0918 -25.0918 -8.8886 -8.8886 -8.6054 -8.6054 -8.4738 -8.4738 -6.8453 -6.8453 1.4648 1.4648 2.9912 2.9912 4.0217 4.0217 9.4721 9.4721 10.1640 10.1640 11.5376 11.5376 11.7454 11.7454 k = 0.2179 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0914 -25.0914 -8.8838 -8.8838 -8.6072 -8.6072 -8.4751 -8.4751 -6.8465 -6.8465 1.4884 1.4884 2.9339 2.9339 4.0289 4.0289 9.3692 9.3692 10.1520 10.1520 11.5919 11.5919 11.6747 11.6747 k = 0.2308 0.5000-0.0000 ( 2064 PWs) bands (ev): -25.0911 -25.0911 -8.8791 -8.8791 -8.6090 -8.6090 -8.4763 -8.4763 -6.8478 -6.8478 1.5122 1.5122 2.8766 2.8766 4.0375 4.0375 9.2655 9.2655 10.1386 10.1386 11.6066 11.6066 11.6531 11.6531 k = 0.2436 0.5000-0.0000 ( 2064 PWs) bands (ev): -25.0908 -25.0908 -8.8745 -8.8745 -8.6108 -8.6108 -8.4774 -8.4774 -6.8491 -6.8491 1.5360 1.5360 2.8198 2.8198 4.0475 4.0475 9.1619 9.1619 10.1242 10.1242 11.5418 11.5418 11.7166 11.7166 k = 0.2564 0.5000-0.0000 ( 2064 PWs) bands (ev): -25.0904 -25.0904 -8.8701 -8.8701 -8.6125 -8.6125 -8.4783 -8.4783 -6.8504 -6.8504 1.5596 1.5596 2.7642 2.7642 4.0584 4.0584 9.0593 9.0593 10.1089 10.1089 11.4797 11.4797 11.7516 11.7516 k = 0.2692 0.5000-0.0000 ( 2070 PWs) bands (ev): -25.0901 -25.0901 -8.8659 -8.8659 -8.6141 -8.6141 -8.4790 -8.4790 -6.8518 -6.8518 1.5827 1.5827 2.7103 2.7103 4.0702 4.0702 8.9584 8.9584 10.0931 10.0931 11.4207 11.4207 11.6980 11.6980 k = 0.2821 0.5000-0.0000 ( 2066 PWs) bands (ev): -25.0897 -25.0897 -8.8620 -8.8620 -8.6155 -8.6155 -8.4796 -8.4796 -6.8532 -6.8532 1.6050 1.6050 2.6586 2.6586 4.0826 4.0826 8.8599 8.8599 10.0770 10.0770 11.3646 11.3646 11.6237 11.6237 k = 0.2949 0.5000-0.0000 ( 2066 PWs) bands (ev): -25.0894 -25.0894 -8.8583 -8.8583 -8.6168 -8.6168 -8.4801 -8.4801 -6.8545 -6.8545 1.6262 1.6262 2.6096 2.6096 4.0954 4.0954 8.7643 8.7643 10.0608 10.0608 11.3116 11.3116 11.5487 11.5487 k = 0.3077 0.5000-0.0000 ( 2058 PWs) bands (ev): -25.0890 -25.0890 -8.8550 -8.8550 -8.6178 -8.6178 -8.4804 -8.4804 -6.8559 -6.8559 1.6461 1.6461 2.5638 2.5638 4.1085 4.1085 8.6721 8.6721 10.0448 10.0448 11.2617 11.2617 11.4759 11.4759 k = 0.3205 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0887 -25.0887 -8.8520 -8.8520 -8.6187 -8.6187 -8.4806 -8.4806 -6.8572 -6.8572 1.6641 1.6641 2.5215 2.5215 4.1216 4.1216 8.5837 8.5837 10.0290 10.0290 11.2148 11.2148 11.4060 11.4060 k = 0.3333 0.5000-0.0000 ( 2058 PWs) bands (ev): -25.0884 -25.0884 -8.8494 -8.8494 -8.6193 -8.6193 -8.4806 -8.4806 -6.8586 -6.8586 1.6802 1.6802 2.4831 2.4831 4.1347 4.1347 8.4995 8.4995 10.0137 10.0137 11.1711 11.1711 11.3396 11.3396 k = 0.3462 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0881 -25.0881 -8.8471 -8.8471 -8.6198 -8.6198 -8.4806 -8.4806 -6.8598 -6.8598 1.6940 1.6940 2.4490 2.4490 4.1475 4.1475 8.4199 8.4199 9.9991 9.9991 11.1305 11.1305 11.2769 11.2769 k = 0.3590 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0878 -25.0878 -8.8452 -8.8452 -8.6200 -8.6200 -8.4805 -8.4805 -6.8611 -6.8611 1.7054 1.7054 2.4192 2.4192 4.1599 4.1599 8.3453 8.3453 9.9851 9.9851 11.0930 11.0930 11.2184 11.2184 k = 0.3718 0.5000-0.0000 ( 2052 PWs) bands (ev): -25.0875 -25.0875 -8.8435 -8.8435 -8.6201 -8.6201 -8.4804 -8.4804 -6.8622 -6.8622 1.7142 1.7142 2.3938 2.3938 4.1718 4.1718 8.2760 8.2760 9.9720 9.9720 11.0588 11.0588 11.1641 11.1641 k = 0.3846 0.5000-0.0000 ( 2064 PWs) bands (ev): -25.0874 -25.0874 -8.8422 -8.8422 -8.6200 -8.6200 -8.4802 -8.4802 -6.8633 -6.8633 1.7206 1.7206 2.3727 2.3727 4.1830 4.1830 8.2123 8.2123 9.9599 9.9599 11.0277 11.0277 11.1144 11.1144 k = 0.3974 0.5000-0.0000 ( 2060 PWs) bands (ev): -25.0871 -25.0871 -8.8412 -8.8412 -8.6198 -8.6198 -8.4799 -8.4799 -6.8643 -6.8643 1.7246 1.7246 2.3558 2.3558 4.1935 4.1935 8.1545 8.1545 9.9488 9.9488 10.9998 10.9998 11.0695 11.0695 k = 0.4103 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0869 -25.0869 -8.8403 -8.8403 -8.6196 -8.6196 -8.4796 -8.4796 -6.8653 -6.8653 1.7266 1.7266 2.3427 2.3427 4.2030 4.2030 8.1027 8.1027 9.9388 9.9388 10.9751 10.9751 11.0295 11.0295 k = 0.4231 0.5000-0.0000 ( 2060 PWs) bands (ev): -25.0867 -25.0867 -8.8397 -8.8397 -8.6192 -8.6192 -8.4794 -8.4794 -6.8661 -6.8661 1.7271 1.7271 2.3327 2.3327 4.2114 4.2114 8.0574 8.0574 9.9300 9.9300 10.9537 10.9537 10.9945 10.9945 k = 0.4359 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0866 -25.0866 -8.8392 -8.8392 -8.6189 -8.6189 -8.4791 -8.4791 -6.8668 -6.8668 1.7264 1.7264 2.3255 2.3255 4.2188 4.2188 8.0187 8.0187 9.9224 9.9224 10.9353 10.9353 10.9649 10.9649 k = 0.4487 0.5000-0.0000 ( 2062 PWs) bands (ev): -25.0865 -25.0865 -8.8389 -8.8389 -8.6186 -8.6186 -8.4789 -8.4789 -6.8674 -6.8674 1.7251 1.7251 2.3205 2.3205 4.2249 4.2249 7.9867 7.9867 9.9162 9.9162 10.9201 10.9201 10.9407 10.9407 k = 0.4615 0.5000-0.0000 ( 2056 PWs) bands (ev): -25.0863 -25.0863 -8.8387 -8.8387 -8.6183 -8.6183 -8.4787 -8.4787 -6.8678 -6.8678 1.7236 1.7236 2.3172 2.3172 4.2297 4.2297 7.9616 7.9616 9.9113 9.9113 10.9078 10.9078 10.9222 10.9222 k = 0.4744 0.5000-0.0000 ( 2054 PWs) bands (ev): -25.0863 -25.0863 -8.8385 -8.8385 -8.6181 -8.6181 -8.4786 -8.4786 -6.8682 -6.8682 1.7222 1.7222 2.3151 2.3151 4.2332 4.2332 7.9437 7.9437 9.9078 9.9078 10.8983 10.8983 10.9096 10.9096 k = 0.4872 0.5000-0.0000 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6179 -8.6179 -8.4785 -8.4785 -6.8684 -6.8684 1.7213 1.7213 2.3140 2.3140 4.2354 4.2354 7.9329 7.9329 9.9057 9.9057 10.8921 10.8921 10.9026 10.9026 k = 0.5000 0.5000-0.0000 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6179 -8.6179 -8.4784 -8.4784 -6.8684 -6.8684 1.7209 1.7209 2.3137 2.3137 4.2361 4.2361 7.9292 7.9292 9.9050 9.9050 10.8900 10.8900 10.9003 10.9003 k = 0.5000 0.5000-0.0000 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6179 -8.6179 -8.4784 -8.4784 -6.8684 -6.8684 1.7209 1.7209 2.3137 2.3137 4.2361 4.2361 7.9292 7.9292 9.9050 9.9050 10.8900 10.8900 10.9003 10.9003 k = 0.4909 0.4909-0.0000 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6179 -8.6179 -8.4785 -8.4785 -6.8684 -6.8684 1.7213 1.7213 2.3140 2.3140 4.2354 4.2354 7.9329 7.9329 9.9057 9.9057 10.8920 10.8920 10.9027 10.9027 k = 0.4818 0.4818-0.0000 ( 2050 PWs) bands (ev): -25.0863 -25.0863 -8.8385 -8.8385 -8.6181 -8.6181 -8.4786 -8.4786 -6.8682 -6.8682 1.7223 1.7223 2.3151 2.3151 4.2332 4.2332 7.9438 7.9438 9.9078 9.9078 10.8970 10.8970 10.9110 10.9110 k = 0.4727 0.4727-0.0000 ( 2060 PWs) bands (ev): -25.0864 -25.0864 -8.8387 -8.8387 -8.6183 -8.6183 -8.4787 -8.4787 -6.8679 -6.8679 1.7240 1.7240 2.3169 2.3169 4.2297 4.2297 7.9618 7.9618 9.9112 9.9112 10.9034 10.9034 10.9268 10.9268 k = 0.4636 0.4636-0.0000 ( 2062 PWs) bands (ev): -25.0865 -25.0865 -8.8388 -8.8388 -8.6186 -8.6186 -8.4789 -8.4789 -6.8675 -6.8675 1.7264 1.7264 2.3195 2.3195 4.2248 4.2248 7.9869 7.9869 9.9159 9.9159 10.9112 10.9112 10.9499 10.9499 k = 0.4545 0.4545-0.0000 ( 2060 PWs) bands (ev): -25.0866 -25.0866 -8.8391 -8.8391 -8.6190 -8.6190 -8.4792 -8.4792 -6.8670 -6.8670 1.7294 1.7294 2.3230 2.3230 4.2187 4.2187 8.0189 8.0189 9.9216 9.9216 10.9209 10.9209 10.9799 10.9799 k = 0.4455 0.4455-0.0000 ( 2060 PWs) bands (ev): -25.0867 -25.0867 -8.8393 -8.8393 -8.6193 -8.6193 -8.4795 -8.4795 -6.8665 -6.8665 1.7332 1.7332 2.3275 2.3275 4.2113 4.2113 8.0576 8.0576 9.9281 9.9281 10.9326 10.9326 11.0165 11.0165 k = 0.4364 0.4364-0.0000 ( 2062 PWs) bands (ev): -25.0869 -25.0869 -8.8396 -8.8396 -8.6198 -8.6198 -8.4798 -8.4798 -6.8661 -6.8661 1.7377 1.7377 2.3331 2.3331 4.2027 4.2027 8.1027 8.1027 9.9352 9.9352 10.9462 10.9462 11.0595 11.0595 k = 0.4273 0.4273-0.0000 ( 2070 PWs) bands (ev): -25.0872 -25.0872 -8.8400 -8.8400 -8.6202 -8.6202 -8.4802 -8.4802 -6.8658 -6.8658 1.7430 1.7430 2.3400 2.3400 4.1931 4.1931 8.1540 8.1540 9.9425 9.9425 10.9619 10.9619 11.1089 11.1089 k = 0.4182 0.4182-0.0000 ( 2065 PWs) bands (ev): -25.0874 -25.0874 -8.8404 -8.8404 -8.6205 -8.6205 -8.4806 -8.4806 -6.8656 -6.8656 1.7490 1.7490 2.3482 2.3482 4.1826 4.1826 8.2111 8.2111 9.9496 9.9496 10.9796 10.9796 11.1644 11.1644 k = 0.4091 0.4091-0.0000 ( 2065 PWs) bands (ev): -25.0876 -25.0876 -8.8408 -8.8408 -8.6208 -8.6208 -8.4810 -8.4810 -6.8657 -6.8657 1.7559 1.7559 2.3580 2.3580 4.1713 4.1713 8.2737 8.2737 9.9561 9.9561 10.9993 10.9993 11.2258 11.2258 k = 0.4000 0.4000-0.0000 ( 2071 PWs) bands (ev): -25.0880 -25.0880 -8.8412 -8.8412 -8.6210 -8.6210 -8.4814 -8.4814 -6.8660 -6.8660 1.7638 1.7638 2.3694 2.3694 4.1592 4.1592 8.3414 8.3414 9.9615 9.9615 11.0210 11.0210 11.2931 11.2931 k = 0.3909 0.3909-0.0000 ( 2057 PWs) bands (ev): -25.0882 -25.0882 -8.8416 -8.8416 -8.6211 -8.6211 -8.4818 -8.4818 -6.8667 -6.8667 1.7726 1.7726 2.3825 2.3825 4.1465 4.1465 8.4137 8.4137 9.9652 9.9652 11.0446 11.0446 11.3659 11.3659 k = 0.3818 0.3818-0.0000 ( 2051 PWs) bands (ev): -25.0885 -25.0885 -8.8419 -8.8419 -8.6211 -8.6211 -8.4823 -8.4823 -6.8679 -6.8679 1.7825 1.7825 2.3974 2.3974 4.1333 4.1333 8.4901 8.4901 9.9665 9.9665 11.0702 11.0702 11.4440 11.4440 k = 0.3727 0.3727-0.0000 ( 2051 PWs) bands (ev): -25.0889 -25.0889 -8.8423 -8.8423 -8.6209 -8.6209 -8.4827 -8.4827 -6.8696 -6.8696 1.7936 1.7936 2.4143 2.4143 4.1198 4.1198 8.5703 8.5703 9.9648 9.9648 11.0976 11.0976 11.5273 11.5273 k = 0.3636 0.3636-0.0000 ( 2051 PWs) bands (ev): -25.0892 -25.0892 -8.8425 -8.8425 -8.6205 -8.6205 -8.4831 -8.4831 -6.8719 -6.8719 1.8060 1.8060 2.4331 2.4331 4.1060 4.1060 8.6536 8.6536 9.9596 9.9596 11.1270 11.1270 11.6152 11.6152 k = 0.3545 0.3545-0.0000 ( 2055 PWs) bands (ev): -25.0896 -25.0896 -8.8427 -8.8427 -8.6199 -8.6199 -8.4835 -8.4835 -6.8749 -6.8749 1.8197 1.8197 2.4539 2.4539 4.0921 4.0921 8.7394 8.7394 9.9501 9.9501 11.1582 11.1582 11.7075 11.7075 k = 0.3455 0.3455-0.0000 ( 2055 PWs) bands (ev): -25.0900 -25.0900 -8.8428 -8.8428 -8.6191 -8.6191 -8.4839 -8.4839 -6.8786 -6.8786 1.8350 1.8350 2.4767 2.4767 4.0782 4.0782 8.8272 8.8272 9.9360 9.9360 11.1911 11.1911 11.8035 11.8035 k = 0.3364 0.3364-0.0000 ( 2051 PWs) bands (ev): -25.0904 -25.0904 -8.8427 -8.8427 -8.6181 -8.6181 -8.4843 -8.4843 -6.8830 -6.8830 1.8519 1.8519 2.5016 2.5016 4.0644 4.0644 8.9161 8.9161 9.9168 9.9168 11.2259 11.2259 11.9011 11.9011 k = 0.3273 0.3273-0.0000 ( 2051 PWs) bands (ev): -25.0909 -25.0909 -8.8425 -8.8425 -8.6169 -8.6169 -8.4846 -8.4846 -6.8883 -6.8883 1.8706 1.8706 2.5286 2.5286 4.0508 4.0508 9.0056 9.0056 9.8922 9.8922 11.2623 11.2623 11.9837 11.9837 k = 0.3182 0.3182-0.0000 ( 2047 PWs) bands (ev): -25.0913 -25.0913 -8.8421 -8.8421 -8.6155 -8.6155 -8.4849 -8.4849 -6.8945 -6.8945 1.8911 1.8911 2.5575 2.5575 4.0375 4.0375 9.0946 9.0946 9.8622 9.8622 11.3003 11.3003 11.9264 11.9264 k = 0.3091 0.3091-0.0000 ( 2047 PWs) bands (ev): -25.0918 -25.0918 -8.8415 -8.8415 -8.6138 -8.6138 -8.4851 -8.4851 -6.9016 -6.9016 1.9135 1.9135 2.5885 2.5885 4.0247 4.0247 9.1824 9.1824 9.8269 9.8269 11.3400 11.3400 11.8091 11.8091 k = 0.3000 0.3000-0.0000 ( 2043 PWs) bands (ev): -25.0923 -25.0923 -8.8406 -8.8406 -8.6118 -8.6118 -8.4853 -8.4853 -6.9097 -6.9097 1.9378 1.9378 2.6215 2.6215 4.0123 4.0123 9.2678 9.2678 9.7865 9.7865 11.3811 11.3811 11.6858 11.6858 k = 0.2909 0.2909-0.0000 ( 2047 PWs) bands (ev): -25.0928 -25.0928 -8.8395 -8.8395 -8.6097 -8.6097 -8.4855 -8.4855 -6.9187 -6.9187 1.9642 1.9642 2.6564 2.6564 4.0006 4.0006 9.3498 9.3498 9.7416 9.7416 11.4237 11.4237 11.5601 11.5601 k = 0.2818 0.2818-0.0000 ( 2047 PWs) bands (ev): -25.0933 -25.0933 -8.8380 -8.8380 -8.6073 -8.6073 -8.4856 -8.4856 -6.9287 -6.9287 1.9927 1.9927 2.6932 2.6932 3.9895 3.9895 9.4270 9.4270 9.6928 9.6928 11.4327 11.4327 11.4680 11.4680 k = 0.2727 0.2727-0.0000 ( 2055 PWs) bands (ev): -25.0938 -25.0938 -8.8363 -8.8363 -8.6047 -8.6047 -8.4857 -8.4857 -6.9397 -6.9397 2.0233 2.0233 2.7319 2.7319 3.9791 3.9791 9.4973 9.4973 9.6411 9.6411 11.3047 11.3047 11.5131 11.5131 k = 0.2636 0.2636-0.0000 ( 2055 PWs) bands (ev): -25.0943 -25.0943 -8.8343 -8.8343 -8.6019 -8.6019 -8.4858 -8.4858 -6.9517 -6.9517 2.0559 2.0559 2.7723 2.7723 3.9696 3.9696 9.5515 9.5515 9.5950 9.5950 11.1759 11.1759 11.5595 11.5595 k = 0.2545 0.2545-0.0000 ( 2055 PWs) bands (ev): -25.0948 -25.0948 -8.8320 -8.8320 -8.5989 -8.5989 -8.4857 -8.4857 -6.9646 -6.9646 2.0906 2.0906 2.8145 2.8145 3.9610 3.9610 9.5198 9.5198 9.6234 9.6234 11.0469 11.0469 11.6071 11.6071 k = 0.2455 0.2455-0.0000 ( 2055 PWs) bands (ev): -25.0953 -25.0953 -8.8293 -8.8293 -8.5956 -8.5956 -8.4856 -8.4856 -6.9785 -6.9785 2.1272 2.1272 2.8583 2.8583 3.9533 3.9533 9.4614 9.4614 9.6659 9.6659 10.9178 10.9178 11.6557 11.6557 k = 0.2364 0.2364-0.0000 ( 2055 PWs) bands (ev): -25.0958 -25.0958 -8.8264 -8.8264 -8.5921 -8.5921 -8.4855 -8.4855 -6.9932 -6.9932 2.1657 2.1657 2.9038 2.9038 3.9466 3.9466 9.4001 9.4001 9.6975 9.6975 10.7891 10.7891 11.7051 11.7051 k = 0.2273 0.2273-0.0000 ( 2055 PWs) bands (ev): -25.0964 -25.0964 -8.8231 -8.8231 -8.5884 -8.5884 -8.4853 -8.4853 -7.0088 -7.0088 2.2058 2.2058 2.9508 2.9508 3.9410 3.9410 9.3375 9.3375 9.7160 9.7160 10.6611 10.6611 11.7554 11.7554 k = 0.2182 0.2182-0.0000 ( 2047 PWs) bands (ev): -25.0968 -25.0968 -8.8195 -8.8195 -8.5845 -8.5845 -8.4851 -8.4851 -7.0252 -7.0252 2.2476 2.2476 2.9992 2.9992 3.9364 3.9364 9.2742 9.2742 9.7199 9.7199 10.5339 10.5339 11.8062 11.8062 k = 0.2091 0.2091-0.0000 ( 2037 PWs) bands (ev): -25.0973 -25.0973 -8.8157 -8.8157 -8.5804 -8.5804 -8.4848 -8.4848 -7.0423 -7.0423 2.2908 2.2908 3.0490 3.0490 3.9331 3.9331 9.2105 9.2105 9.7088 9.7088 10.4080 10.4080 11.8575 11.8575 k = 0.2000 0.2000-0.0000 ( 2039 PWs) bands (ev): -25.0978 -25.0978 -8.8117 -8.8117 -8.5760 -8.5760 -8.4844 -8.4844 -7.0601 -7.0601 2.3351 2.3351 3.1002 3.1002 3.9309 3.9309 9.1468 9.1468 9.6828 9.6828 10.2836 10.2836 11.9092 11.9092 k = 0.1909 0.1909-0.0000 ( 2045 PWs) bands (ev): -25.0983 -25.0983 -8.8074 -8.8074 -8.5715 -8.5715 -8.4840 -8.4840 -7.0784 -7.0784 2.3803 2.3803 3.1525 3.1525 3.9299 3.9299 9.0832 9.0832 9.6429 9.6429 10.1609 10.1609 11.9610 11.9610 k = 0.1818 0.1818-0.0000 ( 2037 PWs) bands (ev): -25.0988 -25.0988 -8.8030 -8.8030 -8.5667 -8.5667 -8.4836 -8.4836 -7.0972 -7.0972 2.4262 2.4262 3.2059 3.2059 3.9301 3.9301 9.0199 9.0199 9.5904 9.5904 10.0403 10.0403 12.0127 12.0127 k = 0.1727 0.1727-0.0000 ( 2037 PWs) bands (ev): -25.0992 -25.0992 -8.7984 -8.7984 -8.5617 -8.5617 -8.4831 -8.4831 -7.1163 -7.1163 2.4724 2.4724 3.2603 3.2603 3.9316 3.9316 8.9569 8.9569 9.5274 9.5274 9.9219 9.9219 12.0643 12.0643 k = 0.1636 0.1636-0.0000 ( 2037 PWs) bands (ev): -25.0997 -25.0997 -8.7938 -8.7938 -8.5565 -8.5565 -8.4826 -8.4826 -7.1358 -7.1358 2.5187 2.5187 3.3155 3.3155 3.9343 3.9343 8.8941 8.8941 9.4561 9.4561 9.8061 9.8061 12.1155 12.1155 k = 0.1545 0.1545-0.0000 ( 2035 PWs) bands (ev): -25.1001 -25.1001 -8.7892 -8.7892 -8.5511 -8.5511 -8.4820 -8.4820 -7.1553 -7.1553 2.5646 2.5646 3.3714 3.3714 3.9383 3.9383 8.8313 8.8313 9.3791 9.3791 9.6932 9.6932 12.1660 12.1660 k = 0.1455 0.1455-0.0000 ( 2041 PWs) bands (ev): -25.1006 -25.1006 -8.7845 -8.7845 -8.5455 -8.5455 -8.4815 -8.4815 -7.1749 -7.1749 2.6098 2.6098 3.4278 3.4278 3.9435 3.9435 8.7683 8.7683 9.2986 9.2986 9.5834 9.5834 12.2157 12.2157 k = 0.1364 0.1364-0.0000 ( 2041 PWs) bands (ev): -25.1010 -25.1010 -8.7799 -8.7799 -8.5398 -8.5398 -8.4809 -8.4809 -7.1944 -7.1944 2.6540 2.6540 3.4845 3.4845 3.9499 3.9499 8.7047 8.7047 9.2171 9.2171 9.4773 9.4773 12.2642 12.2642 k = 0.1273 0.1273-0.0000 ( 2035 PWs) bands (ev): -25.1013 -25.1013 -8.7755 -8.7755 -8.5339 -8.5339 -8.4802 -8.4802 -7.2137 -7.2137 2.6968 2.6968 3.5412 3.5412 3.9574 3.9574 8.6402 8.6402 9.1368 9.1368 9.3753 9.3753 12.3114 12.3114 k = 0.1182 0.1182-0.0000 ( 2033 PWs) bands (ev): -25.1017 -25.1017 -8.7711 -8.7711 -8.5279 -8.5279 -8.4796 -8.4796 -7.2325 -7.2325 2.7379 2.7379 3.5975 3.5975 3.9659 3.9659 8.5743 8.5743 9.0597 9.0597 9.2779 9.2779 12.3571 12.3571 k = 0.1091 0.1091-0.0000 ( 2037 PWs) bands (ev): -25.1021 -25.1021 -8.7670 -8.7670 -8.5219 -8.5219 -8.4790 -8.4790 -7.2509 -7.2509 2.7769 2.7769 3.6533 3.6533 3.9753 3.9753 8.5070 8.5070 8.9875 8.9875 9.1854 9.1854 12.4008 12.4008 k = 0.1000 0.1000-0.0000 ( 2037 PWs) bands (ev): -25.1024 -25.1024 -8.7631 -8.7631 -8.5160 -8.5160 -8.4784 -8.4784 -7.2685 -7.2685 2.8135 2.8135 3.7079 3.7079 3.9854 3.9854 8.4385 8.4385 8.9213 8.9213 9.0984 9.0984 12.4423 12.4424 k = 0.0909 0.0909-0.0000 ( 2041 PWs) bands (ev): -25.1027 -25.1027 -8.7595 -8.7595 -8.5101 -8.5101 -8.4779 -8.4779 -7.2853 -7.2853 2.8476 2.8476 3.7610 3.7610 3.9960 3.9960 8.3694 8.3694 8.8619 8.8619 9.0172 9.0172 12.4815 12.4815 k = 0.0818 0.0818-0.0000 ( 2041 PWs) bands (ev): -25.1030 -25.1030 -8.7562 -8.7562 -8.5043 -8.5043 -8.4773 -8.4773 -7.3012 -7.3012 2.8787 2.8787 3.8120 3.8120 4.0068 4.0068 8.3007 8.3007 8.8095 8.8095 8.9423 8.9423 12.5179 12.5179 k = 0.0727 0.0727-0.0000 ( 2045 PWs) bands (ev): -25.1032 -25.1032 -8.7531 -8.7531 -8.4989 -8.4989 -8.4768 -8.4768 -7.3158 -7.3158 2.9069 2.9069 3.8603 3.8603 4.0177 4.0177 8.2338 8.2338 8.7640 8.7640 8.8740 8.8740 12.5513 12.5513 k = 0.0636 0.0636-0.0000 ( 2045 PWs) bands (ev): -25.1034 -25.1034 -8.7504 -8.7504 -8.4937 -8.4937 -8.4764 -8.4764 -7.3292 -7.3292 2.9319 2.9319 3.9052 3.9052 4.0283 4.0283 8.1701 8.1701 8.7250 8.7250 8.8128 8.8128 12.5815 12.5815 k = 0.0545 0.0545-0.0000 ( 2061 PWs) bands (ev): -25.1037 -25.1037 -8.7481 -8.7481 -8.4891 -8.4891 -8.4760 -8.4760 -7.3412 -7.3412 2.9536 2.9536 3.9461 3.9461 4.0382 4.0382 8.1113 8.1113 8.6922 8.6922 8.7589 8.7589 12.6081 12.6081 k = 0.0455 0.0455-0.0000 ( 2063 PWs) bands (ev): -25.1039 -25.1039 -8.7461 -8.7461 -8.4849 -8.4849 -8.4756 -8.4756 -7.3516 -7.3516 2.9721 2.9721 3.9822 3.9822 4.0473 4.0473 8.0588 8.0588 8.6650 8.6650 8.7127 8.7127 12.6309 12.6309 k = 0.0364 0.0364-0.0000 ( 2063 PWs) bands (ev): -25.1040 -25.1040 -8.7444 -8.7444 -8.4813 -8.4813 -8.4753 -8.4753 -7.3602 -7.3602 2.9872 2.9872 4.0130 4.0130 4.0552 4.0552 8.0139 8.0139 8.6433 8.6433 8.6745 8.6745 12.6496 12.6496 k = 0.0273 0.0273-0.0000 ( 2063 PWs) bands (ev): -25.1041 -25.1041 -8.7432 -8.7432 -8.4785 -8.4785 -8.4750 -8.4750 -7.3671 -7.3671 2.9989 2.9989 4.0376 4.0376 4.0617 4.0617 7.9777 7.9777 8.6266 8.6266 8.6445 8.6445 12.6638 12.6639 k = 0.0182 0.0182-0.0000 ( 2063 PWs) bands (ev): -25.1042 -25.1042 -8.7422 -8.7422 -8.4764 -8.4764 -8.4749 -8.4749 -7.3720 -7.3720 3.0073 3.0073 4.0557 4.0557 4.0664 4.0664 7.9512 7.9512 8.6149 8.6149 8.6229 8.6229 12.6733 12.6734 k = 0.0091 0.0091-0.0000 ( 2091 PWs) bands (ev): -25.1044 -25.1044 -8.7417 -8.7417 -8.4752 -8.4752 -8.4748 -8.4748 -7.3751 -7.3751 3.0123 3.0123 4.0666 4.0666 4.0694 4.0694 7.9350 7.9350 8.6079 8.6079 8.6099 8.6099 12.6789 12.6807 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -25.1044 -25.1044 -8.7416 -8.7416 -8.4748 -8.4748 -8.4748 -8.4748 -7.3761 -7.3761 3.0140 3.0140 4.0703 4.0703 4.0703 4.0703 7.9296 7.9296 8.6056 8.6056 8.6056 8.6056 12.6800 12.6800 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -25.1044 -25.1044 -8.7416 -8.7416 -8.4748 -8.4748 -8.4748 -8.4748 -7.3761 -7.3761 3.0140 3.0140 4.0703 4.0703 4.0703 4.0703 7.9296 7.9296 8.6056 8.6056 8.6056 8.6056 12.6800 12.6800 k = 0.0075 0.0075 0.0075 ( 2085 PWs) bands (ev): -25.1043 -25.1043 -8.7417 -8.7417 -8.4751 -8.4751 -8.4748 -8.4748 -7.3751 -7.3751 3.0123 3.0123 4.0673 4.0673 4.0687 4.0687 7.9351 7.9351 8.6088 8.6088 8.6091 8.6091 12.6784 12.6809 k = 0.0149 0.0149 0.0149 ( 2073 PWs) bands (ev): -25.1042 -25.1042 -8.7423 -8.7423 -8.4763 -8.4763 -8.4750 -8.4750 -7.3720 -7.3720 3.0073 3.0073 4.0582 4.0582 4.0637 4.0637 7.9515 7.9515 8.6184 8.6184 8.6196 8.6196 12.6732 12.6733 k = 0.0224 0.0224 0.0224 ( 2073 PWs) bands (ev): -25.1042 -25.1042 -8.7432 -8.7432 -8.4783 -8.4783 -8.4753 -8.4753 -7.3670 -7.3670 2.9989 2.9989 4.0432 4.0432 4.0554 4.0554 7.9786 7.9786 8.6344 8.6344 8.6371 8.6371 12.6647 12.6647 k = 0.0299 0.0299 0.0299 ( 2073 PWs) bands (ev): -25.1041 -25.1041 -8.7445 -8.7445 -8.4809 -8.4809 -8.4758 -8.4758 -7.3601 -7.3601 2.9873 2.9873 4.0228 4.0228 4.0439 4.0439 8.0159 8.0159 8.6568 8.6568 8.6614 8.6614 12.6527 12.6530 k = 0.0373 0.0373 0.0373 ( 2061 PWs) bands (ev): -25.1039 -25.1039 -8.7461 -8.7461 -8.4843 -8.4843 -8.4764 -8.4764 -7.3513 -7.3513 2.9725 2.9725 3.9973 3.9973 4.0293 4.0293 8.0629 8.0629 8.6853 8.6853 8.6923 8.6923 12.6373 12.6373 k = 0.0448 0.0448 0.0448 ( 2055 PWs) bands (ev): -25.1037 -25.1037 -8.7481 -8.7481 -8.4881 -8.4881 -8.4771 -8.4771 -7.3409 -7.3409 2.9548 2.9548 3.9674 3.9674 4.0118 4.0118 8.1190 8.1190 8.7198 8.7198 8.7298 8.7298 12.6182 12.6182 k = 0.0522 0.0522 0.0522 ( 2049 PWs) bands (ev): -25.1035 -25.1035 -8.7504 -8.7504 -8.4925 -8.4925 -8.4779 -8.4779 -7.3289 -7.3289 2.9343 2.9343 3.9335 3.9335 3.9915 3.9915 8.1832 8.1832 8.7602 8.7602 8.7734 8.7734 12.5955 12.5956 k = 0.0597 0.0597 0.0597 ( 2049 PWs) bands (ev): -25.1032 -25.1032 -8.7530 -8.7530 -8.4973 -8.4973 -8.4789 -8.4789 -7.3154 -7.3154 2.9111 2.9111 3.8964 3.8964 3.9686 3.9686 8.2550 8.2550 8.8063 8.8063 8.8230 8.8230 12.5693 12.5693 k = 0.0672 0.0672 0.0672 ( 2049 PWs) bands (ev): -25.1030 -25.1030 -8.7559 -8.7559 -8.5023 -8.5023 -8.4800 -8.4800 -7.3007 -7.3007 2.8856 2.8856 3.8565 3.8565 3.9432 3.9432 8.3335 8.3335 8.8579 8.8579 8.8782 8.8782 12.5395 12.5395 k = 0.0746 0.0746 0.0746 ( 2049 PWs) bands (ev): -25.1027 -25.1027 -8.7590 -8.7590 -8.5076 -8.5076 -8.4812 -8.4812 -7.2849 -7.2849 2.8578 2.8578 3.8145 3.8145 3.9157 3.9157 8.4179 8.4179 8.9147 8.9147 8.9388 8.9388 12.5062 12.5062 k = 0.0821 0.0821 0.0821 ( 2043 PWs) bands (ev): -25.1024 -25.1024 -8.7624 -8.7624 -8.5130 -8.5130 -8.4825 -8.4825 -7.2681 -7.2681 2.8282 2.8282 3.7709 3.7709 3.8861 3.8861 8.5074 8.5074 8.9764 8.9764 9.0043 9.0043 12.4696 12.4697 k = 0.0896 0.0896 0.0896 ( 2043 PWs) bands (ev): -25.1020 -25.1020 -8.7659 -8.7659 -8.5184 -8.5184 -8.4839 -8.4839 -7.2505 -7.2505 2.7970 2.7970 3.7261 3.7261 3.8547 3.8547 8.6012 8.6012 9.0428 9.0428 9.0743 9.0743 12.4300 12.4310 k = 0.0970 0.0970 0.0970 ( 2043 PWs) bands (ev): -25.1017 -25.1017 -8.7696 -8.7696 -8.5239 -8.5239 -8.4855 -8.4855 -7.2322 -7.2322 2.7643 2.7643 3.6806 3.6806 3.8216 3.8216 8.6987 8.6987 9.1136 9.1136 9.1485 9.1485 12.3875 12.3876 k = 0.1045 0.1045 0.1045 ( 2043 PWs) bands (ev): -25.1013 -25.1013 -8.7735 -8.7735 -8.5292 -8.5292 -8.4871 -8.4871 -7.2135 -7.2135 2.7306 2.7306 3.6347 3.6347 3.7872 3.7872 8.7991 8.7991 9.1883 9.1883 9.2264 9.2264 12.3401 12.3427 k = 0.1119 0.1119 0.1119 ( 2043 PWs) bands (ev): -25.1009 -25.1009 -8.7774 -8.7774 -8.5344 -8.5344 -8.4888 -8.4888 -7.1943 -7.1943 2.6960 2.6960 3.5888 3.5888 3.7514 3.7514 8.9017 8.9017 9.2666 9.2666 9.3074 9.3074 12.2915 12.2965 k = 0.1194 0.1194 0.1194 ( 2040 PWs) bands (ev): -25.1004 -25.1004 -8.7813 -8.7813 -8.5395 -8.5395 -8.4906 -8.4906 -7.1750 -7.1750 2.6609 2.6609 3.5432 3.5432 3.7146 3.7146 9.0061 9.0061 9.3480 9.3480 9.3911 9.3911 12.2411 12.2411 k = 0.1269 0.1269 0.1269 ( 2043 PWs) bands (ev): -25.1000 -25.1000 -8.7852 -8.7852 -8.5443 -8.5443 -8.4925 -8.4925 -7.1556 -7.1556 2.6255 2.6255 3.4980 3.4980 3.6768 3.6768 9.1117 9.1117 9.4322 9.4322 9.4768 9.4768 12.1902 12.1902 k = 0.1343 0.1343 0.1343 ( 2049 PWs) bands (ev): -25.0996 -25.0996 -8.7891 -8.7891 -8.5489 -8.5489 -8.4945 -8.4945 -7.1362 -7.1362 2.5900 2.5900 3.4534 3.4534 3.6383 3.6383 9.2178 9.2178 9.5184 9.5184 9.5640 9.5640 12.1393 12.1393 k = 0.1418 0.1418 0.1418 ( 2046 PWs) bands (ev): -25.0991 -25.0991 -8.7929 -8.7929 -8.5533 -8.5533 -8.4966 -8.4966 -7.1169 -7.1169 2.5547 2.5547 3.4097 3.4097 3.5991 3.5991 9.3241 9.3241 9.6061 9.6061 9.6517 9.6517 12.0891 12.0891 k = 0.1493 0.1493 0.1493 ( 2046 PWs) bands (ev): -25.0986 -25.0986 -8.7965 -8.7965 -8.5573 -8.5573 -8.4987 -8.4987 -7.0978 -7.0978 2.5196 2.5196 3.3669 3.3669 3.5594 3.5594 9.4299 9.4299 9.6947 9.6947 9.7391 9.7391 12.0407 12.0407 k = 0.1567 0.1567 0.1567 ( 2046 PWs) bands (ev): -25.0980 -25.0980 -8.8000 -8.8000 -8.5612 -8.5612 -8.5009 -8.5009 -7.0790 -7.0790 2.4851 2.4851 3.3252 3.3252 3.5193 3.5193 9.5348 9.5348 9.7832 9.7832 9.8253 9.8253 11.9950 11.9950 k = 0.1642 0.1642 0.1642 ( 2058 PWs) bands (ev): -25.0976 -25.0976 -8.8033 -8.8033 -8.5647 -8.5647 -8.5032 -8.5032 -7.0606 -7.0606 2.4511 2.4511 3.2847 3.2847 3.4790 3.4790 9.6382 9.6382 9.8709 9.8709 9.9092 9.9092 11.9531 11.9531 k = 0.1716 0.1716 0.1716 ( 2058 PWs) bands (ev): -25.0970 -25.0970 -8.8063 -8.8063 -8.5680 -8.5680 -8.5055 -8.5055 -7.0427 -7.0427 2.4179 2.4179 3.2454 3.2454 3.4385 3.4385 9.7394 9.7394 9.9568 9.9568 9.9893 9.9893 11.9162 11.9162 k = 0.1791 0.1791 0.1791 ( 2058 PWs) bands (ev): -25.0964 -25.0964 -8.8092 -8.8092 -8.5710 -8.5710 -8.5079 -8.5079 -7.0252 -7.0252 2.3854 2.3854 3.2073 3.2073 3.3979 3.3979 9.8373 9.8373 10.0400 10.0400 10.0645 10.0645 11.8857 11.8857 k = 0.1866 0.1866 0.1866 ( 2058 PWs) bands (ev): -25.0959 -25.0959 -8.8118 -8.8118 -8.5737 -8.5737 -8.5103 -8.5103 -7.0083 -7.0083 2.3538 2.3538 3.1707 3.1707 3.3573 3.3573 9.9307 9.9307 10.1197 10.1197 10.1330 10.1330 11.8628 11.8628 k = 0.1940 0.1940 0.1940 ( 2058 PWs) bands (ev): -25.0953 -25.0953 -8.8142 -8.8142 -8.5761 -8.5761 -8.5127 -8.5127 -6.9919 -6.9919 2.3230 2.3230 3.1354 3.1354 3.3168 3.3168 10.0177 10.0177 10.1936 10.1936 10.1952 10.1952 11.8488 11.8488 k = 0.2015 0.2015 0.2015 ( 2061 PWs) bands (ev): -25.0947 -25.0947 -8.8163 -8.8163 -8.5782 -8.5782 -8.5151 -8.5151 -6.9761 -6.9761 2.2930 2.2930 3.1015 3.1015 3.2764 3.2764 10.0959 10.0959 10.2450 10.2450 10.2663 10.2663 11.8443 11.8444 k = 0.2090 0.2090 0.2090 ( 2049 PWs) bands (ev): -25.0940 -25.0940 -8.8182 -8.8182 -8.5801 -8.5801 -8.5176 -8.5176 -6.9608 -6.9608 2.2638 2.2638 3.0690 3.0690 3.2363 3.2363 10.1625 10.1625 10.2862 10.2862 10.3322 10.3322 11.8067 11.8067 k = 0.2164 0.2164 0.2164 ( 2055 PWs) bands (ev): -25.0935 -25.0935 -8.8199 -8.8199 -8.5817 -8.5817 -8.5201 -8.5201 -6.9461 -6.9461 2.2354 2.2354 3.0380 3.0380 3.1964 3.1964 10.2155 10.2155 10.3167 10.3167 10.3911 10.3911 11.6735 11.6735 k = 0.2239 0.2239 0.2239 ( 2055 PWs) bands (ev): -25.0929 -25.0929 -8.8213 -8.8213 -8.5831 -8.5831 -8.5226 -8.5226 -6.9320 -6.9320 2.2076 2.2076 3.0083 3.0083 3.1569 3.1569 10.2540 10.2540 10.3369 10.3369 10.4386 10.4386 11.5566 11.5566 k = 0.2313 0.2313 0.2313 ( 2052 PWs) bands (ev): -25.0922 -25.0922 -8.8226 -8.8226 -8.5842 -8.5842 -8.5251 -8.5251 -6.9184 -6.9184 2.1804 2.1804 2.9801 2.9801 3.1177 3.1177 10.2787 10.2787 10.3474 10.3474 10.4678 10.4678 11.4668 11.4668 k = 0.2388 0.2388 0.2388 ( 2052 PWs) bands (ev): -25.0916 -25.0916 -8.8237 -8.8237 -8.5850 -8.5850 -8.5276 -8.5276 -6.9054 -6.9054 2.1537 2.1537 2.9531 2.9531 3.0790 3.0790 10.2911 10.2911 10.3494 10.3494 10.4714 10.4714 11.4115 11.4115 k = 0.2463 0.2463 0.2463 ( 2052 PWs) bands (ev): -25.0910 -25.0910 -8.8246 -8.8246 -8.5857 -8.5857 -8.5301 -8.5301 -6.8928 -6.8928 2.1275 2.1275 2.9274 2.9274 3.0408 3.0408 10.2922 10.2922 10.3440 10.3440 10.4462 10.4462 11.3943 11.3943 k = 0.2537 0.2537 0.2537 ( 2046 PWs) bands (ev): -25.0904 -25.0904 -8.8254 -8.8254 -8.5860 -8.5860 -8.5325 -8.5325 -6.8806 -6.8806 2.1017 2.1017 2.9028 2.9028 3.0030 3.0030 10.2820 10.2820 10.3328 10.3328 10.3975 10.3975 11.4119 11.4119 k = 0.2612 0.2612 0.2612 ( 2052 PWs) bands (ev): -25.0898 -25.0898 -8.8261 -8.8261 -8.5863 -8.5863 -8.5350 -8.5350 -6.8689 -6.8689 2.0761 2.0761 2.8792 2.8792 2.9659 2.9659 10.2550 10.2550 10.3170 10.3170 10.3406 10.3406 11.4559 11.4559 k = 0.2687 0.2687 0.2687 ( 2052 PWs) bands (ev): -25.0892 -25.0892 -8.8267 -8.8267 -8.5863 -8.5863 -8.5374 -8.5374 -6.8575 -6.8575 2.0507 2.0507 2.8565 2.8565 2.9293 2.9293 10.1988 10.1988 10.2978 10.2978 10.2978 10.2978 11.5182 11.5182 k = 0.2761 0.2761 0.2761 ( 2058 PWs) bands (ev): -25.0886 -25.0886 -8.8272 -8.8272 -8.5862 -8.5862 -8.5398 -8.5398 -6.8464 -6.8464 2.0256 2.0256 2.8345 2.8345 2.8935 2.8935 10.1212 10.1212 10.2690 10.2690 10.2762 10.2762 11.5922 11.5922 k = 0.2836 0.2836 0.2836 ( 2058 PWs) bands (ev): -25.0880 -25.0880 -8.8277 -8.8277 -8.5859 -8.5859 -8.5421 -8.5421 -6.8355 -6.8355 2.0006 2.0006 2.8131 2.8131 2.8583 2.8583 10.0378 10.0378 10.2440 10.2440 10.2529 10.2529 11.6737 11.6737 k = 0.2910 0.2910 0.2910 ( 2058 PWs) bands (ev): -25.0874 -25.0874 -8.8281 -8.8281 -8.5855 -8.5855 -8.5444 -8.5444 -6.8248 -6.8248 1.9757 1.9757 2.7921 2.7921 2.8238 2.8238 9.9555 9.9555 10.2195 10.2195 10.2287 10.2287 11.7599 11.7599 k = 0.2985 0.2985 0.2985 ( 2058 PWs) bands (ev): -25.0868 -25.0868 -8.8285 -8.8285 -8.5850 -8.5850 -8.5467 -8.5467 -6.8143 -6.8143 1.9510 1.9510 2.7714 2.7714 2.7901 2.7901 9.8773 9.8773 10.1950 10.1950 10.2041 10.2041 11.8489 11.8489 k = 0.3060 0.3060 0.3060 ( 2058 PWs) bands (ev): -25.0863 -25.0863 -8.8290 -8.8290 -8.5844 -8.5844 -8.5489 -8.5489 -6.8040 -6.8040 1.9263 1.9263 2.7507 2.7507 2.7572 2.7572 9.8050 9.8050 10.1707 10.1707 10.1796 10.1796 11.9396 11.9396 k = 0.3134 0.3134 0.3134 ( 2064 PWs) bands (ev): -25.0857 -25.0857 -8.8294 -8.8294 -8.5838 -8.5838 -8.5511 -8.5511 -6.7937 -6.7937 1.9019 1.9019 2.7251 2.7251 2.7300 2.7300 9.7395 9.7395 10.1467 10.1467 10.1555 10.1555 12.0310 12.0310 k = 0.3209 0.3209 0.3209 ( 2064 PWs) bands (ev): -25.0852 -25.0852 -8.8298 -8.8298 -8.5831 -8.5831 -8.5532 -8.5532 -6.7834 -6.7834 1.8776 1.8776 2.6939 2.6939 2.7092 2.7092 9.6814 9.6814 10.1232 10.1232 10.1320 10.1320 12.1223 12.1223 k = 0.3284 0.3284 0.3284 ( 2064 PWs) bands (ev): -25.0846 -25.0846 -8.8303 -8.8303 -8.5824 -8.5824 -8.5553 -8.5553 -6.7732 -6.7732 1.8535 1.8535 2.6637 2.6637 2.6880 2.6880 9.6313 9.6313 10.1005 10.1005 10.1094 10.1094 12.2130 12.2130 k = 0.3358 0.3358 0.3358 ( 2064 PWs) bands (ev): -25.0841 -25.0841 -8.8307 -8.8307 -8.5818 -8.5818 -8.5572 -8.5572 -6.7630 -6.7630 1.8297 1.8297 2.6343 2.6343 2.6665 2.6665 9.5892 9.5892 10.0788 10.0788 10.0877 10.0877 12.3025 12.3025 k = 0.3433 0.3433 0.3433 ( 2058 PWs) bands (ev): -25.0836 -25.0836 -8.8312 -8.8312 -8.5811 -8.5811 -8.5591 -8.5591 -6.7528 -6.7528 1.8062 1.8062 2.6060 2.6060 2.6446 2.6446 9.5553 9.5553 10.0581 10.0581 10.0672 10.0672 12.3904 12.3904 k = 0.3507 0.3507 0.3507 ( 2058 PWs) bands (ev): -25.0831 -25.0831 -8.8318 -8.8318 -8.5805 -8.5805 -8.5610 -8.5610 -6.7426 -6.7426 1.7830 1.7830 2.5787 2.5787 2.6223 2.6223 9.5296 9.5296 10.0385 10.0385 10.0479 10.0479 12.4763 12.4763 k = 0.3582 0.3582 0.3582 ( 2064 PWs) bands (ev): -25.0827 -25.0827 -8.8323 -8.8323 -8.5800 -8.5800 -8.5627 -8.5627 -6.7325 -6.7325 1.7602 1.7602 2.5525 2.5525 2.5997 2.5997 9.5117 9.5117 10.0201 10.0201 10.0298 10.0298 12.5596 12.5596 k = 0.3657 0.3657 0.3657 ( 2046 PWs) bands (ev): -25.0821 -25.0821 -8.8329 -8.8329 -8.5795 -8.5795 -8.5644 -8.5644 -6.7223 -6.7223 1.7380 1.7380 2.5273 2.5273 2.5768 2.5768 9.5017 9.5017 10.0030 10.0030 10.0130 10.0130 12.6398 12.6398 k = 0.3731 0.3731 0.3731 ( 2046 PWs) bands (ev): -25.0817 -25.0817 -8.8335 -8.8335 -8.5791 -8.5791 -8.5660 -8.5660 -6.7123 -6.7123 1.7163 1.7163 2.5033 2.5033 2.5537 2.5537 9.4989 9.4989 9.9871 9.9871 9.9974 9.9974 12.7164 12.7164 k = 0.3806 0.3806 0.3806 ( 2052 PWs) bands (ev): -25.0813 -25.0813 -8.8341 -8.8341 -8.5788 -8.5788 -8.5675 -8.5675 -6.7023 -6.7023 1.6952 1.6952 2.4805 2.4805 2.5306 2.5306 9.5032 9.5032 9.9724 9.9724 9.9831 9.9831 12.7889 12.7889 k = 0.3881 0.3881 0.3881 ( 2046 PWs) bands (ev): -25.0809 -25.0809 -8.8347 -8.8347 -8.5785 -8.5785 -8.5690 -8.5690 -6.6926 -6.6926 1.6748 1.6748 2.4589 2.4589 2.5076 2.5076 9.5138 9.5138 9.9590 9.9590 9.9700 9.9700 12.8566 12.8566 k = 0.3955 0.3955 0.3955 ( 2040 PWs) bands (ev): -25.0805 -25.0805 -8.8353 -8.8353 -8.5784 -8.5784 -8.5703 -8.5703 -6.6830 -6.6830 1.6552 1.6552 2.4385 2.4385 2.4848 2.4848 9.5303 9.5303 9.9467 9.9467 9.9581 9.9581 12.9190 12.9190 k = 0.4030 0.4030 0.4030 ( 2040 PWs) bands (ev): -25.0802 -25.0802 -8.8359 -8.8359 -8.5783 -8.5783 -8.5716 -8.5716 -6.6736 -6.6736 1.6364 1.6364 2.4193 2.4193 2.4625 2.4625 9.5519 9.5519 9.9356 9.9356 9.9473 9.9473 12.9755 12.9755 k = 0.4104 0.4104 0.4104 ( 2052 PWs) bands (ev): -25.0799 -25.0799 -8.8366 -8.8366 -8.5783 -8.5783 -8.5728 -8.5728 -6.6647 -6.6647 1.6185 1.6185 2.4014 2.4014 2.4409 2.4409 9.5779 9.5779 9.9256 9.9256 9.9377 9.9377 13.0257 13.0257 k = 0.4179 0.4179 0.4179 ( 2052 PWs) bands (ev): -25.0796 -25.0796 -8.8372 -8.8372 -8.5783 -8.5783 -8.5738 -8.5738 -6.6561 -6.6561 1.6017 1.6017 2.3849 2.3849 2.4201 2.4201 9.6074 9.6074 9.9166 9.9166 9.9291 9.9291 13.0693 13.0693 k = 0.4254 0.4254 0.4254 ( 2052 PWs) bands (ev): -25.0793 -25.0793 -8.8377 -8.8377 -8.5784 -8.5784 -8.5748 -8.5748 -6.6479 -6.6479 1.5859 1.5859 2.3697 2.3697 2.4004 2.4004 9.6396 9.6396 9.9087 9.9087 9.9214 9.9214 13.1062 13.1062 k = 0.4328 0.4328 0.4328 ( 2040 PWs) bands (ev): -25.0790 -25.0790 -8.8383 -8.8383 -8.5785 -8.5785 -8.5757 -8.5757 -6.6403 -6.6403 1.5713 1.5713 2.3559 2.3559 2.3819 2.3819 9.6734 9.6734 9.9018 9.9018 9.9147 9.9147 13.1368 13.1368 k = 0.4403 0.4403 0.4403 ( 2046 PWs) bands (ev): -25.0788 -25.0788 -8.8388 -8.8388 -8.5787 -8.5787 -8.5765 -8.5765 -6.6333 -6.6333 1.5580 1.5580 2.3435 2.3435 2.3648 2.3648 9.7078 9.7078 9.8958 9.8958 9.9089 9.9089 13.1616 13.1616 k = 0.4478 0.4478 0.4478 ( 2049 PWs) bands (ev): -25.0786 -25.0786 -8.8392 -8.8392 -8.5789 -8.5789 -8.5772 -8.5772 -6.6269 -6.6269 1.5460 1.5460 2.3325 2.3325 2.3494 2.3494 9.7417 9.7417 9.8907 9.8907 9.9039 9.9039 13.1812 13.1812 k = 0.4552 0.4552 0.4552 ( 2044 PWs) bands (ev): -25.0784 -25.0784 -8.8396 -8.8396 -8.5790 -8.5790 -8.5779 -8.5779 -6.6212 -6.6212 1.5355 1.5355 2.3229 2.3229 2.3356 2.3356 9.7740 9.7740 9.8865 9.8865 9.8997 9.8997 13.1964 13.1964 k = 0.4627 0.4627 0.4627 ( 2044 PWs) bands (ev): -25.0783 -25.0783 -8.8400 -8.8400 -8.5792 -8.5792 -8.5784 -8.5784 -6.6163 -6.6163 1.5264 1.5264 2.3147 2.3147 2.3238 2.3238 9.8034 9.8034 9.8832 9.8832 9.8962 9.8962 13.2078 13.2078 k = 0.4701 0.4701 0.4701 ( 2035 PWs) bands (ev): -25.0781 -25.0781 -8.8403 -8.8403 -8.5793 -8.5793 -8.5788 -8.5788 -6.6122 -6.6122 1.5189 1.5189 2.3081 2.3081 2.3140 2.3140 9.8288 9.8288 9.8810 9.8810 9.8935 9.8935 13.2161 13.2161 k = 0.4776 0.4776 0.4776 ( 2008 PWs) bands (ev): -25.0779 -25.0779 -8.8405 -8.8405 -8.5794 -8.5794 -8.5791 -8.5791 -6.6090 -6.6090 1.5130 1.5130 2.3029 2.3029 2.3062 2.3062 9.8487 9.8487 9.8804 9.8804 9.8913 9.8913 13.2219 13.2219 k = 0.4851 0.4851 0.4851 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8406 -8.8406 -8.5795 -8.5795 -8.5794 -8.5794 -6.6066 -6.6066 1.5087 1.5087 2.2991 2.2991 2.3007 2.3007 9.8610 9.8610 9.8825 9.8825 9.8898 9.8898 13.2256 13.2256 k = 0.4925 0.4925 0.4925 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8407 -8.8407 -8.5795 -8.5795 -8.5795 -8.5795 -6.6052 -6.6052 1.5062 1.5062 2.2969 2.2969 2.2973 2.2973 9.8657 9.8657 9.8866 9.8866 9.8889 9.8889 13.2277 13.2277 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8408 -8.8408 -8.5796 -8.5796 -8.5796 -8.5796 -6.6048 -6.6048 1.5053 1.5053 2.2962 2.2962 2.2962 2.2962 9.8667 9.8667 9.8886 9.8886 9.8886 9.8886 13.2283 13.2283 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8408 -8.8408 -8.5796 -8.5796 -8.5796 -8.5796 -6.6048 -6.6048 1.5053 1.5053 2.2962 2.2962 2.2962 2.2962 9.8667 9.8667 9.8886 9.8886 9.8886 9.8886 13.2283 13.2283 k = 0.4909 0.5000 0.4909 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8407 -8.8407 -8.5796 -8.5796 -8.5795 -8.5795 -6.6052 -6.6052 1.5061 1.5061 2.2966 2.2966 2.2976 2.2976 9.8657 9.8657 9.8864 9.8864 9.8892 9.8892 13.2277 13.2277 k = 0.4818 0.5000 0.4818 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8406 -8.8406 -8.5796 -8.5796 -8.5792 -8.5792 -6.6066 -6.6066 1.5087 1.5087 2.2980 2.2980 2.3018 2.3018 9.8600 9.8600 9.8820 9.8820 9.8914 9.8914 13.2256 13.2256 k = 0.4727 0.5000 0.4727 ( 2008 PWs) bands (ev): -25.0779 -25.0779 -8.8405 -8.8405 -8.5797 -8.5797 -8.5788 -8.5788 -6.6089 -6.6089 1.5129 1.5129 2.3002 2.3002 2.3088 2.3088 9.8453 9.8453 9.8794 9.8794 9.8959 9.8959 13.2218 13.2218 k = 0.4636 0.5000 0.4636 ( 2026 PWs) bands (ev): -25.0781 -25.0781 -8.8403 -8.8403 -8.5799 -8.5799 -8.5783 -8.5783 -6.6121 -6.6121 1.5186 1.5186 2.3034 2.3034 2.3185 2.3185 9.8222 9.8222 9.8781 9.8781 9.9032 9.9032 13.2159 13.2159 k = 0.4545 0.5000 0.4545 ( 2046 PWs) bands (ev): -25.0783 -25.0783 -8.8400 -8.8400 -8.5800 -8.5800 -8.5775 -8.5775 -6.6162 -6.6162 1.5259 1.5259 2.3074 2.3074 2.3310 2.3310 9.7927 9.7927 9.8770 9.8770 9.9134 9.9134 13.2074 13.2074 k = 0.4455 0.5000 0.4455 ( 2050 PWs) bands (ev): -25.0784 -25.0784 -8.8397 -8.8397 -8.5803 -8.5803 -8.5766 -8.5766 -6.6211 -6.6211 1.5346 1.5346 2.3123 2.3123 2.3463 2.3463 9.7582 9.7582 9.8757 9.8757 9.9264 9.9264 13.1959 13.1959 k = 0.4364 0.5000 0.4364 ( 2056 PWs) bands (ev): -25.0786 -25.0786 -8.8393 -8.8393 -8.5805 -8.5805 -8.5756 -8.5756 -6.6267 -6.6267 1.5447 1.5447 2.3181 2.3181 2.3642 2.3642 9.7198 9.7198 9.8741 9.8741 9.9421 9.9421 13.1811 13.1811 k = 0.4273 0.5000 0.4273 ( 2052 PWs) bands (ev): -25.0788 -25.0788 -8.8389 -8.8389 -8.5808 -8.5808 -8.5743 -8.5743 -6.6330 -6.6330 1.5558 1.5558 2.3248 2.3248 2.3847 2.3847 9.6787 9.6787 9.8724 9.8724 9.9603 9.9603 13.1626 13.1626 k = 0.4182 0.5000 0.4182 ( 2050 PWs) bands (ev): -25.0790 -25.0790 -8.8384 -8.8384 -8.5812 -8.5812 -8.5729 -8.5729 -6.6400 -6.6400 1.5680 1.5680 2.3323 2.3323 2.4078 2.4078 9.6358 9.6358 9.8706 9.8706 9.9811 9.9811 13.1401 13.1401 k = 0.4091 0.5000 0.4091 ( 2050 PWs) bands (ev): -25.0793 -25.0793 -8.8379 -8.8379 -8.5817 -8.5817 -8.5714 -8.5714 -6.6476 -6.6476 1.5809 1.5809 2.3408 2.3408 2.4334 2.4334 9.5921 9.5921 9.8688 9.8688 10.0045 10.0045 13.1134 13.1134 k = 0.4000 0.5000 0.4000 ( 2050 PWs) bands (ev): -25.0795 -25.0795 -8.8374 -8.8374 -8.5822 -8.5822 -8.5697 -8.5697 -6.6557 -6.6557 1.5944 1.5944 2.3502 2.3502 2.4615 2.4615 9.5487 9.5487 9.8669 9.8669 10.0305 10.0305 13.0821 13.0821 k = 0.3909 0.5000 0.3909 ( 2054 PWs) bands (ev): -25.0798 -25.0798 -8.8369 -8.8369 -8.5828 -8.5828 -8.5678 -8.5678 -6.6643 -6.6643 1.6083 1.6083 2.3606 2.3606 2.4918 2.4918 9.5063 9.5063 9.8652 9.8652 10.0590 10.0590 13.0461 13.0461 k = 0.3818 0.5000 0.3818 ( 2042 PWs) bands (ev): -25.0801 -25.0801 -8.8365 -8.8365 -8.5834 -8.5834 -8.5658 -8.5658 -6.6732 -6.6732 1.6223 1.6223 2.3720 2.3720 2.5245 2.5245 9.4657 9.4657 9.8636 9.8636 10.0901 10.0901 13.0053 13.0053 k = 0.3727 0.5000 0.3727 ( 2046 PWs) bands (ev): -25.0804 -25.0804 -8.8360 -8.8360 -8.5842 -8.5842 -8.5636 -8.5636 -6.6824 -6.6824 1.6361 1.6361 2.3845 2.3845 2.5592 2.5592 9.4278 9.4278 9.8623 9.8623 10.1237 10.1237 12.9594 12.9594 k = 0.3636 0.5000 0.3636 ( 2046 PWs) bands (ev): -25.0808 -25.0808 -8.8356 -8.8356 -8.5850 -8.5850 -8.5613 -8.5613 -6.6918 -6.6918 1.6495 1.6495 2.3982 2.3982 2.5960 2.5960 9.3931 9.3931 9.8612 9.8612 10.1599 10.1599 12.9085 12.9085 k = 0.3545 0.5000 0.3545 ( 2046 PWs) bands (ev): -25.0812 -25.0812 -8.8353 -8.8353 -8.5860 -8.5860 -8.5589 -8.5589 -6.7013 -6.7013 1.6621 1.6621 2.4132 2.4132 2.6347 2.6347 9.3623 9.3623 9.8604 9.8604 10.1987 10.1987 12.8527 12.8527 k = 0.3455 0.5000 0.3455 ( 2050 PWs) bands (ev): -25.0816 -25.0816 -8.8351 -8.8351 -8.5870 -8.5870 -8.5563 -8.5563 -6.7109 -6.7109 1.6737 1.6737 2.4296 2.4296 2.6751 2.6751 9.3359 9.3359 9.8601 9.8601 10.2399 10.2399 12.7921 12.7921 k = 0.3364 0.5000 0.3364 ( 2050 PWs) bands (ev): -25.0820 -25.0820 -8.8350 -8.8350 -8.5881 -8.5881 -8.5536 -8.5536 -6.7204 -6.7204 1.6840 1.6840 2.4475 2.4475 2.7172 2.7172 9.3143 9.3143 9.8603 9.8603 10.2836 10.2836 12.7272 12.7272 k = 0.3273 0.5000 0.3273 ( 2062 PWs) bands (ev): -25.0824 -25.0824 -8.8351 -8.8351 -8.5892 -8.5892 -8.5508 -8.5508 -6.7299 -6.7299 1.6927 1.6927 2.4670 2.4670 2.7608 2.7608 9.2981 9.2981 9.8610 9.8610 10.3296 10.3296 12.6583 12.6583 k = 0.3182 0.5000 0.3182 ( 2062 PWs) bands (ev): -25.0829 -25.0829 -8.8353 -8.8353 -8.5904 -8.5904 -8.5479 -8.5479 -6.7392 -6.7392 1.6995 1.6995 2.4883 2.4883 2.8058 2.8058 9.2874 9.2874 9.8623 9.8623 10.3778 10.3778 12.5860 12.5860 k = 0.3091 0.5000 0.3091 ( 2058 PWs) bands (ev): -25.0833 -25.0833 -8.8356 -8.8356 -8.5917 -8.5917 -8.5448 -8.5448 -6.7482 -6.7482 1.7043 1.7043 2.5114 2.5114 2.8520 2.8520 9.2827 9.2827 9.8643 9.8643 10.4282 10.4282 12.5108 12.5108 k = 0.3000 0.5000 0.3000 ( 2058 PWs) bands (ev): -25.0837 -25.0837 -8.8362 -8.8362 -8.5929 -8.5929 -8.5416 -8.5416 -6.7570 -6.7570 1.7069 1.7069 2.5363 2.5363 2.8992 2.8992 9.2843 9.2843 9.8669 9.8669 10.4803 10.4803 12.4334 12.4334 k = 0.2909 0.5000 0.2909 ( 2054 PWs) bands (ev): -25.0842 -25.0842 -8.8371 -8.8371 -8.5942 -8.5942 -8.5384 -8.5384 -6.7654 -6.7654 1.7072 1.7072 2.5631 2.5631 2.9473 2.9473 9.2922 9.2922 9.8703 9.8703 10.5339 10.5339 12.3547 12.3547 k = 0.2818 0.5000 0.2818 ( 2050 PWs) bands (ev): -25.0846 -25.0846 -8.8381 -8.8381 -8.5954 -8.5954 -8.5350 -8.5350 -6.7734 -6.7734 1.7051 1.7051 2.5917 2.5917 2.9962 2.9962 9.3067 9.3067 9.8745 9.8745 10.5886 10.5886 12.2754 12.2754 k = 0.2727 0.5000 0.2727 ( 2058 PWs) bands (ev): -25.0851 -25.0851 -8.8395 -8.8395 -8.5966 -8.5966 -8.5316 -8.5316 -6.7811 -6.7811 1.7005 1.7005 2.6221 2.6221 3.0457 3.0457 9.3279 9.3279 9.8796 9.8796 10.6438 10.6438 12.1966 12.1966 k = 0.2636 0.5000 0.2636 ( 2054 PWs) bands (ev): -25.0856 -25.0856 -8.8411 -8.8411 -8.5977 -8.5977 -8.5282 -8.5282 -6.7882 -6.7882 1.6936 1.6936 2.6542 2.6542 3.0957 3.0957 9.3559 9.3559 9.8854 9.8854 10.6986 10.6986 12.1195 12.1195 k = 0.2545 0.5000 0.2545 ( 2058 PWs) bands (ev): -25.0861 -25.0861 -8.8431 -8.8431 -8.5988 -8.5988 -8.5246 -8.5246 -6.7949 -6.7949 1.6844 1.6844 2.6878 2.6878 3.1460 3.1460 9.3906 9.3906 9.8922 9.8922 10.7519 10.7519 12.0458 12.0458 k = 0.2455 0.5000 0.2455 ( 2058 PWs) bands (ev): -25.0866 -25.0866 -8.8454 -8.8454 -8.5997 -8.5997 -8.5211 -8.5211 -6.8010 -6.8010 1.6731 1.6731 2.7228 2.7228 3.1964 3.1964 9.4322 9.4322 9.8998 9.8998 10.8020 10.8020 11.9774 11.9774 k = 0.2364 0.5000 0.2364 ( 2050 PWs) bands (ev): -25.0870 -25.0870 -8.8480 -8.8480 -8.6005 -8.6005 -8.5174 -8.5174 -6.8067 -6.8067 1.6597 1.6597 2.7591 2.7591 3.2469 3.2469 9.4806 9.4806 9.9083 9.9083 10.8467 10.8467 11.9169 11.9169 k = 0.2273 0.5000 0.2273 ( 2046 PWs) bands (ev): -25.0875 -25.0875 -8.8509 -8.8509 -8.6011 -8.6011 -8.5138 -8.5138 -6.8118 -6.8118 1.6445 1.6445 2.7964 2.7964 3.2973 3.2973 9.5356 9.5356 9.9177 9.9177 10.8831 10.8831 11.8674 11.8674 k = 0.2182 0.5000 0.2182 ( 2054 PWs) bands (ev): -25.0880 -25.0880 -8.8541 -8.8541 -8.6016 -8.6016 -8.5102 -8.5102 -6.8164 -6.8164 1.6276 1.6276 2.8346 2.8346 3.3475 3.3475 9.5973 9.5973 9.9280 9.9280 10.9080 10.9080 11.8324 11.8324 k = 0.2091 0.5000 0.2091 ( 2054 PWs) bands (ev): -25.0885 -25.0885 -8.8577 -8.8577 -8.6020 -8.6020 -8.5065 -8.5065 -6.8205 -6.8205 1.6093 1.6093 2.8734 2.8734 3.3973 3.3973 9.6654 9.6654 9.9392 9.9392 10.9183 10.9183 11.8152 11.8152 k = 0.2000 0.5000 0.2000 ( 2058 PWs) bands (ev): -25.0890 -25.0890 -8.8615 -8.8615 -8.6022 -8.6022 -8.5029 -8.5029 -6.8241 -6.8241 1.5898 1.5898 2.9126 2.9126 3.4466 3.4466 9.7399 9.7399 9.9512 9.9512 10.9122 10.9122 11.8175 11.8175 k = 0.1909 0.5000 0.1909 ( 2058 PWs) bands (ev): -25.0894 -25.0894 -8.8656 -8.8656 -8.6022 -8.6022 -8.4993 -8.4993 -6.8272 -6.8272 1.5693 1.5693 2.9520 2.9520 3.4953 3.4953 9.8204 9.8204 9.9639 9.9639 10.8902 10.8902 11.8389 11.8389 k = 0.1818 0.5000 0.1818 ( 2066 PWs) bands (ev): -25.0899 -25.0899 -8.8699 -8.8699 -8.6020 -8.6020 -8.4958 -8.4958 -6.8298 -6.8298 1.5480 1.5480 2.9914 2.9914 3.5433 3.5433 9.9069 9.9069 9.9775 9.9775 10.8548 10.8548 11.8765 11.8765 k = 0.1727 0.5000 0.1727 ( 2054 PWs) bands (ev): -25.0903 -25.0903 -8.8744 -8.8744 -8.6017 -8.6017 -8.4923 -8.4923 -6.8320 -6.8320 1.5262 1.5262 3.0306 3.0306 3.5904 3.5904 9.9901 9.9901 10.0007 10.0007 10.8093 10.8093 11.9256 11.9256 k = 0.1636 0.5000 0.1636 ( 2054 PWs) bands (ev): -25.0907 -25.0907 -8.8790 -8.8790 -8.6012 -8.6012 -8.4888 -8.4888 -6.8338 -6.8338 1.5041 1.5041 3.0693 3.0693 3.6364 3.6364 10.0061 10.0061 10.0971 10.0971 10.7570 10.7570 11.9769 11.9769 k = 0.1545 0.5000 0.1545 ( 2058 PWs) bands (ev): -25.0912 -25.0912 -8.8837 -8.8837 -8.6007 -8.6007 -8.4855 -8.4855 -6.8352 -6.8352 1.4818 1.4818 3.1073 3.1073 3.6814 3.6814 10.0214 10.0214 10.1997 10.1997 10.7008 10.7008 11.9890 11.9890 k = 0.1455 0.5000 0.1455 ( 2060 PWs) bands (ev): -25.0916 -25.0916 -8.8885 -8.8885 -8.6000 -8.6000 -8.4822 -8.4822 -6.8363 -6.8363 1.4596 1.4596 3.1444 3.1444 3.7251 3.7251 10.0371 10.0371 10.3068 10.3068 10.6429 10.6429 11.9299 11.9299 k = 0.1364 0.5000 0.1364 ( 2060 PWs) bands (ev): -25.0920 -25.0920 -8.8933 -8.8933 -8.5992 -8.5992 -8.4791 -8.4791 -6.8371 -6.8371 1.4377 1.4377 3.1804 3.1804 3.7674 3.7674 10.0530 10.0530 10.4165 10.4165 10.5865 10.5865 11.8524 11.8524 k = 0.1273 0.5000 0.1273 ( 2052 PWs) bands (ev): -25.0923 -25.0923 -8.8980 -8.8980 -8.5984 -8.5984 -8.4761 -8.4761 -6.8376 -6.8376 1.4163 1.4163 3.2151 3.2151 3.8081 3.8081 10.0691 10.0691 10.4998 10.4998 10.5612 10.5612 11.7723 11.7723 k = 0.1182 0.5000 0.1182 ( 2052 PWs) bands (ev): -25.0926 -25.0926 -8.9027 -8.9027 -8.5975 -8.5975 -8.4732 -8.4732 -6.8379 -6.8379 1.3956 1.3956 3.2483 3.2483 3.8471 3.8471 10.0852 10.0852 10.4613 10.4613 10.6630 10.6630 11.6930 11.6930 k = 0.1091 0.5000 0.1091 ( 2056 PWs) bands (ev): -25.0930 -25.0930 -8.9072 -8.9072 -8.5966 -8.5966 -8.4705 -8.4705 -6.8380 -6.8380 1.3757 1.3757 3.2797 3.2797 3.8842 3.8842 10.1011 10.1011 10.4088 10.4088 10.7840 10.7840 11.6160 11.6160 k = 0.1000 0.5000 0.1000 ( 2048 PWs) bands (ev): -25.0932 -25.0932 -8.9115 -8.9115 -8.5956 -8.5956 -8.4679 -8.4679 -6.8379 -6.8379 1.3567 1.3567 3.3094 3.3094 3.9193 3.9193 10.1167 10.1167 10.3579 10.3579 10.9084 10.9084 11.5426 11.5426 k = 0.0909 0.5000 0.0909 ( 2052 PWs) bands (ev): -25.0935 -25.0935 -8.9157 -8.9157 -8.5947 -8.5947 -8.4656 -8.4656 -6.8377 -6.8377 1.3390 1.3390 3.3370 3.3370 3.9521 3.9521 10.1319 10.1319 10.3099 10.3099 11.0342 11.0342 11.4736 11.4736 k = 0.0818 0.5000 0.0818 ( 2052 PWs) bands (ev): -25.0938 -25.0938 -8.9195 -8.9195 -8.5938 -8.5938 -8.4634 -8.4634 -6.8374 -6.8374 1.3225 1.3225 3.3624 3.3624 3.9825 3.9825 10.1463 10.1463 10.2655 10.2655 11.1590 11.1590 11.4108 11.4108 k = 0.0727 0.5000 0.0727 ( 2052 PWs) bands (ev): -25.0940 -25.0940 -8.9230 -8.9230 -8.5930 -8.5930 -8.4614 -8.4614 -6.8370 -6.8370 1.3074 1.3074 3.3855 3.3855 4.0103 4.0103 10.1599 10.1599 10.2249 10.2249 11.2718 11.2718 11.3642 11.3642 k = 0.0636 0.5000 0.0636 ( 2052 PWs) bands (ev): -25.0942 -25.0942 -8.9263 -8.9263 -8.5922 -8.5922 -8.4596 -8.4596 -6.8367 -6.8367 1.2938 1.2938 3.4062 3.4062 4.0354 4.0354 10.1724 10.1724 10.1886 10.1886 11.2808 11.2808 11.4243 11.4243 k = 0.0545 0.5000 0.0545 ( 2056 PWs) bands (ev): -25.0944 -25.0944 -8.9291 -8.9291 -8.5915 -8.5915 -8.4580 -8.4580 -6.8363 -6.8363 1.2819 1.2819 3.4244 3.4244 4.0575 4.0575 10.1566 10.1566 10.1838 10.1838 11.2388 11.2388 11.5360 11.5360 k = 0.0455 0.5000 0.0455 ( 2056 PWs) bands (ev): -25.0946 -25.0946 -8.9316 -8.9316 -8.5909 -8.5909 -8.4567 -8.4567 -6.8359 -6.8359 1.2716 1.2716 3.4399 3.4399 4.0766 4.0766 10.1293 10.1293 10.1937 10.1937 11.1993 11.1993 11.6430 11.6430 k = 0.0364 0.5000 0.0364 ( 2060 PWs) bands (ev): -25.0947 -25.0947 -8.9336 -8.9336 -8.5904 -8.5904 -8.4556 -8.4556 -6.8356 -6.8356 1.2631 1.2631 3.4527 3.4527 4.0924 4.0924 10.1067 10.1067 10.2021 10.2021 11.1660 11.1660 11.7383 11.7383 k = 0.0273 0.5000 0.0273 ( 2056 PWs) bands (ev): -25.0948 -25.0948 -8.9352 -8.9352 -8.5900 -8.5900 -8.4547 -8.4547 -6.8353 -6.8353 1.2564 1.2564 3.4627 3.4627 4.1048 4.1048 10.0891 10.0891 10.2088 10.2088 11.1396 11.1396 11.8173 11.8173 k = 0.0182 0.5000 0.0182 ( 2056 PWs) bands (ev): -25.0949 -25.0949 -8.9363 -8.9363 -8.5897 -8.5897 -8.4541 -8.4541 -6.8351 -6.8351 1.2516 1.2516 3.4699 3.4699 4.1137 4.1137 10.0764 10.0764 10.2136 10.2136 11.1206 11.1206 11.8764 11.8764 k = 0.0091 0.5000 0.0091 ( 2048 PWs) bands (ev): -25.0949 -25.0949 -8.9370 -8.9370 -8.5895 -8.5895 -8.4537 -8.4537 -6.8350 -6.8350 1.2487 1.2487 3.4742 3.4742 4.1191 4.1191 10.0688 10.0688 10.2166 10.2166 11.1090 11.1090 11.9127 11.9127 k = 0.0000 0.5000-0.0000 ( 2040 PWs) bands (ev): -25.0948 -25.0948 -8.9373 -8.9373 -8.5894 -8.5894 -8.4536 -8.4536 -6.8349 -6.8349 1.2478 1.2478 3.4757 3.4757 4.1209 4.1209 10.0662 10.0662 10.2175 10.2175 11.1052 11.1052 11.9250 11.9250 k = 0.5000 0.5000-0.0000 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6179 -8.6179 -8.4784 -8.4784 -6.8684 -6.8684 1.7209 1.7209 2.3137 2.3137 4.2361 4.2361 7.9292 7.9292 9.9050 9.9050 10.8900 10.8900 10.9003 10.9003 k = 0.5000 0.5000 0.0128 ( 2048 PWs) bands (ev): -25.0862 -25.0862 -8.8384 -8.8384 -8.6178 -8.6178 -8.4786 -8.4786 -6.8680 -6.8680 1.7208 1.7208 2.3137 2.3137 4.2310 4.2310 7.9315 7.9315 9.9126 9.9126 10.8876 10.8876 10.8980 10.8980 k = 0.5000 0.5000 0.0256 ( 2048 PWs) bands (ev): -25.0861 -25.0861 -8.8383 -8.8383 -8.6176 -8.6176 -8.4792 -8.4792 -6.8668 -6.8668 1.7204 1.7204 2.3136 2.3136 4.2160 4.2160 7.9383 7.9383 9.9354 9.9354 10.8807 10.8807 10.8909 10.8909 k = 0.5000 0.5000 0.0385 ( 2056 PWs) bands (ev): -25.0861 -25.0861 -8.8383 -8.8383 -8.6173 -8.6173 -8.4802 -8.4802 -6.8649 -6.8649 1.7197 1.7197 2.3135 2.3135 4.1914 4.1914 7.9495 7.9495 9.9730 9.9730 10.8693 10.8693 10.8792 10.8792 k = 0.5000 0.5000 0.0513 ( 2044 PWs) bands (ev): -25.0860 -25.0860 -8.8381 -8.8381 -8.6169 -8.6169 -8.4815 -8.4815 -6.8621 -6.8621 1.7187 1.7187 2.3133 2.3133 4.1575 4.1575 7.9653 7.9653 10.0248 10.0248 10.8536 10.8536 10.8632 10.8632 k = 0.5000 0.5000 0.0641 ( 2036 PWs) bands (ev): -25.0858 -25.0858 -8.8380 -8.8380 -8.6163 -8.6163 -8.4831 -8.4831 -6.8586 -6.8586 1.7175 1.7175 2.3131 2.3131 4.1151 4.1151 7.9855 7.9855 10.0902 10.0902 10.8338 10.8338 10.8429 10.8429 k = 0.5000 0.5000 0.0769 ( 2036 PWs) bands (ev): -25.0857 -25.0857 -8.8378 -8.8378 -8.6157 -8.6157 -8.4851 -8.4851 -6.8543 -6.8543 1.7159 1.7159 2.3129 2.3129 4.0650 4.0650 8.0100 8.0100 10.1683 10.1683 10.8103 10.8103 10.8189 10.8189 k = 0.5000 0.5000 0.0897 ( 2036 PWs) bands (ev): -25.0855 -25.0855 -8.8376 -8.8376 -8.6149 -8.6149 -8.4875 -8.4875 -6.8494 -6.8494 1.7141 1.7141 2.3126 2.3126 4.0079 4.0079 8.0389 8.0389 10.2581 10.2581 10.7833 10.7833 10.7913 10.7913 k = 0.5000 0.5000 0.1026 ( 2052 PWs) bands (ev): -25.0854 -25.0854 -8.8374 -8.8374 -8.6141 -8.6141 -8.4901 -8.4901 -6.8437 -6.8437 1.7119 1.7119 2.3123 2.3123 3.9448 3.9448 8.0721 8.0721 10.3586 10.3586 10.7533 10.7533 10.7605 10.7605 k = 0.5000 0.5000 0.1154 ( 2052 PWs) bands (ev): -25.0852 -25.0852 -8.8372 -8.8372 -8.6131 -8.6131 -8.4931 -8.4931 -6.8374 -6.8374 1.7095 1.7095 2.3119 2.3119 3.8765 3.8765 8.1094 8.1094 10.4686 10.4686 10.7206 10.7206 10.7271 10.7271 k = 0.5000 0.5000 0.1282 ( 2052 PWs) bands (ev): -25.0849 -25.0849 -8.8369 -8.8369 -8.6120 -8.6120 -8.4962 -8.4962 -6.8304 -6.8304 1.7067 1.7067 2.3115 2.3115 3.8039 3.8039 8.1508 8.1508 10.5870 10.5870 10.6858 10.6858 10.6913 10.6913 k = 0.5000 0.5000 0.1410 ( 2048 PWs) bands (ev): -25.0847 -25.0847 -8.8367 -8.8367 -8.6109 -8.6109 -8.4996 -8.4996 -6.8229 -6.8229 1.7035 1.7035 2.3110 2.3110 3.7280 3.7280 8.1961 8.1961 10.6482 10.6482 10.6535 10.6535 10.7137 10.7137 k = 0.5000 0.5000 0.1538 ( 2052 PWs) bands (ev): -25.0844 -25.0844 -8.8365 -8.8365 -8.6097 -8.6097 -8.5033 -8.5033 -6.8148 -6.8148 1.7000 1.7000 2.3105 2.3105 3.6495 3.6495 8.2453 8.2453 10.6101 10.6101 10.6142 10.6142 10.8455 10.8455 k = 0.5000 0.5000 0.1667 ( 2052 PWs) bands (ev): -25.0842 -25.0842 -8.8363 -8.8363 -8.6084 -8.6084 -8.5071 -8.5071 -6.8062 -6.8062 1.6962 1.6962 2.3100 2.3100 3.5692 3.5692 8.2982 8.2982 10.5707 10.5707 10.5738 10.5738 10.9827 10.9827 k = 0.5000 0.5000 0.1795 ( 2052 PWs) bands (ev): -25.0839 -25.0839 -8.8361 -8.8361 -8.6070 -8.6070 -8.5110 -8.5110 -6.7971 -6.7971 1.6919 1.6919 2.3094 2.3094 3.4878 3.4878 8.3547 8.3547 10.5304 10.5304 10.5325 10.5325 11.1240 11.1240 k = 0.5000 0.5000 0.1923 ( 2052 PWs) bands (ev): -25.0836 -25.0836 -8.8359 -8.8359 -8.6056 -8.6056 -8.5150 -8.5150 -6.7877 -6.7877 1.6872 1.6872 2.3088 2.3088 3.4060 3.4060 8.4145 8.4145 10.4896 10.4896 10.4907 10.4907 11.2683 11.2683 k = 0.5000 0.5000 0.2051 ( 2044 PWs) bands (ev): -25.0832 -25.0832 -8.8358 -8.8358 -8.6041 -8.6041 -8.5192 -8.5192 -6.7778 -6.7778 1.6821 1.6821 2.3082 2.3082 3.3244 3.3244 8.4775 8.4775 10.4487 10.4487 10.4488 10.4488 11.4144 11.4144 k = 0.5000 0.5000 0.2179 ( 2044 PWs) bands (ev): -25.0829 -25.0829 -8.8357 -8.8357 -8.6026 -8.6026 -8.5233 -8.5233 -6.7677 -6.7677 1.6766 1.6766 2.3076 2.3076 3.2437 3.2437 8.5435 8.5435 10.4071 10.4071 10.4079 10.4079 11.5612 11.5612 k = 0.5000 0.5000 0.2308 ( 2044 PWs) bands (ev): -25.0826 -25.0826 -8.8356 -8.8356 -8.6011 -8.6011 -8.5275 -8.5275 -6.7574 -6.7574 1.6705 1.6705 2.3069 2.3069 3.1643 3.1643 8.6123 8.6123 10.3657 10.3657 10.3676 10.3676 11.7077 11.7077 k = 0.5000 0.5000 0.2436 ( 2052 PWs) bands (ev): -25.0823 -25.0823 -8.8356 -8.8356 -8.5996 -8.5996 -8.5317 -8.5317 -6.7469 -6.7469 1.6640 1.6640 2.3062 2.3062 3.0866 3.0866 8.6836 8.6836 10.3250 10.3250 10.3279 10.3279 11.8528 11.8528 k = 0.5000 0.5000 0.2564 ( 2052 PWs) bands (ev): -25.0819 -25.0819 -8.8357 -8.8357 -8.5981 -8.5981 -8.5358 -8.5358 -6.7364 -6.7364 1.6570 1.6570 2.3055 2.3055 3.0113 3.0113 8.7570 8.7570 10.2852 10.2852 10.2891 10.2891 11.9954 11.9954 k = 0.5000 0.5000 0.2692 ( 2052 PWs) bands (ev): -25.0816 -25.0816 -8.8358 -8.8358 -8.5965 -8.5965 -8.5399 -8.5399 -6.7257 -6.7257 1.6494 1.6494 2.3048 2.3048 2.9386 2.9386 8.8324 8.8324 10.2465 10.2465 10.2513 10.2513 12.1344 12.1344 k = 0.5000 0.5000 0.2821 ( 2056 PWs) bands (ev): -25.0813 -25.0813 -8.8359 -8.8359 -8.5950 -8.5950 -8.5438 -8.5438 -6.7152 -6.7152 1.6413 1.6413 2.3041 2.3041 2.8689 2.8689 8.9093 8.9093 10.2091 10.2091 10.2149 10.2149 12.2689 12.2689 k = 0.5000 0.5000 0.2949 ( 2056 PWs) bands (ev): -25.0810 -25.0810 -8.8361 -8.8361 -8.5935 -8.5935 -8.5477 -8.5477 -6.7047 -6.7047 1.6327 1.6327 2.3034 2.3034 2.8025 2.8025 8.9874 8.9874 10.1731 10.1731 10.1798 10.1798 12.3977 12.3977 k = 0.5000 0.5000 0.3077 ( 2048 PWs) bands (ev): -25.0806 -25.0806 -8.8364 -8.8364 -8.5920 -8.5920 -8.5513 -8.5513 -6.6944 -6.6944 1.6236 1.6236 2.3026 2.3026 2.7398 2.7398 9.0662 9.0662 10.1387 10.1387 10.1463 10.1463 12.5200 12.5200 k = 0.5000 0.5000 0.3205 ( 2056 PWs) bands (ev): -25.0803 -25.0803 -8.8367 -8.8367 -8.5906 -8.5906 -8.5548 -8.5548 -6.6843 -6.6843 1.6140 1.6140 2.3019 2.3019 2.6809 2.6809 9.1453 9.1453 10.1061 10.1061 10.1144 10.1144 12.6347 12.6347 k = 0.5000 0.5000 0.3333 ( 2048 PWs) bands (ev): -25.0800 -25.0800 -8.8370 -8.8370 -8.5892 -8.5892 -8.5581 -8.5581 -6.6746 -6.6746 1.6040 1.6040 2.3012 2.3012 2.6261 2.6261 9.2240 9.2240 10.0752 10.0752 10.0844 10.0844 12.7410 12.7410 k = 0.5000 0.5000 0.3462 ( 2048 PWs) bands (ev): -25.0797 -25.0797 -8.8374 -8.8374 -8.5879 -8.5879 -8.5612 -8.5612 -6.6653 -6.6653 1.5937 1.5937 2.3006 2.3006 2.5755 2.5755 9.3019 9.3019 10.0464 10.0464 10.0562 10.0562 12.8379 12.8379 k = 0.5000 0.5000 0.3590 ( 2052 PWs) bands (ev): -25.0795 -25.0795 -8.8378 -8.8378 -8.5867 -8.5867 -8.5641 -8.5641 -6.6564 -6.6564 1.5832 1.5832 2.2999 2.2999 2.5293 2.5293 9.3782 9.3782 10.0195 10.0195 10.0301 10.0301 12.9246 12.9246 k = 0.5000 0.5000 0.3718 ( 2052 PWs) bands (ev): -25.0792 -25.0792 -8.8382 -8.8382 -8.5855 -8.5855 -8.5668 -8.5668 -6.6481 -6.6481 1.5726 1.5726 2.2993 2.2993 2.4873 2.4873 9.4523 9.4523 9.9948 9.9948 10.0060 10.0060 13.0002 13.0002 k = 0.5000 0.5000 0.3846 ( 2052 PWs) bands (ev): -25.0790 -25.0790 -8.8386 -8.8386 -8.5845 -8.5845 -8.5692 -8.5692 -6.6403 -6.6403 1.5621 1.5621 2.2988 2.2988 2.4498 2.4498 9.5233 9.5233 9.9722 9.9722 9.9840 9.9840 13.0638 13.0638 k = 0.5000 0.5000 0.3974 ( 2060 PWs) bands (ev): -25.0788 -25.0788 -8.8390 -8.8390 -8.5835 -8.5835 -8.5714 -8.5714 -6.6332 -6.6332 1.5519 1.5519 2.2982 2.2982 2.4166 2.4166 9.5904 9.5904 9.9519 9.9519 9.9642 9.9642 13.1151 13.1151 k = 0.5000 0.5000 0.4103 ( 2064 PWs) bands (ev): -25.0787 -25.0787 -8.8394 -8.8394 -8.5826 -8.5826 -8.5733 -8.5733 -6.6268 -6.6268 1.5422 1.5422 2.2978 2.2978 2.3876 2.3876 9.6527 9.6527 9.9340 9.9340 9.9466 9.9466 13.1543 13.1543 k = 0.5000 0.5000 0.4231 ( 2056 PWs) bands (ev): -25.0785 -25.0785 -8.8397 -8.8397 -8.5818 -8.5818 -8.5750 -8.5750 -6.6211 -6.6211 1.5332 1.5332 2.2974 2.2974 2.3629 2.3629 9.7093 9.7093 9.9184 9.9184 9.9313 9.9313 13.1824 13.1824 k = 0.5000 0.5000 0.4359 ( 2040 PWs) bands (ev): -25.0782 -25.0782 -8.8400 -8.8400 -8.5811 -8.5811 -8.5764 -8.5764 -6.6162 -6.6162 1.5252 1.5252 2.2970 2.2970 2.3422 2.3422 9.7591 9.7591 9.9052 9.9052 9.9183 9.9183 13.2015 13.2015 k = 0.5000 0.5000 0.4487 ( 2024 PWs) bands (ev): -25.0780 -25.0780 -8.8403 -8.8403 -8.5806 -8.5806 -8.5775 -8.5775 -6.6121 -6.6121 1.5183 1.5183 2.2967 2.2967 2.3254 2.3254 9.8011 9.8011 9.8946 9.8946 9.9077 9.9077 13.2137 13.2137 k = 0.5000 0.5000 0.4615 ( 2008 PWs) bands (ev): -25.0779 -25.0779 -8.8405 -8.8405 -8.5801 -8.5801 -8.5784 -8.5784 -6.6089 -6.6089 1.5127 1.5127 2.2965 2.2965 2.3126 2.3126 9.8342 9.8342 9.8870 9.8870 9.8994 9.8994 13.2212 13.2212 k = 0.5000 0.5000 0.4744 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8406 -8.8406 -8.5798 -8.5798 -8.5790 -8.5790 -6.6066 -6.6066 1.5086 1.5086 2.2963 2.2963 2.3034 2.3034 9.8565 9.8565 9.8835 9.8835 9.8934 9.8934 13.2255 13.2255 k = 0.5000 0.5000 0.4872 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8407 -8.8407 -8.5796 -8.5796 -8.5794 -8.5794 -6.6052 -6.6052 1.5061 1.5061 2.2962 2.2962 2.2980 2.2980 9.8655 9.8655 9.8860 9.8860 9.8898 9.8898 13.2277 13.2277 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -25.0778 -25.0778 -8.8408 -8.8408 -8.5796 -8.5796 -8.5796 -8.5796 -6.6048 -6.6048 1.5053 1.5053 2.2962 2.2962 2.2962 2.2962 9.8667 9.8667 9.8886 9.8886 9.8886 9.8886 13.2283 13.2283 Writing output data file KI.save init_run : 0.22s CPU 2.74s WALL ( 1 calls) electrons : 38.53s CPU 39.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 38.53s CPU 39.51s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 300 calls) cegterg : 36.00s CPU 36.68s WALL ( 461 calls) Called by sum_band: Called by *egterg: h_psi : 14.06s CPU 14.28s WALL ( 7927 calls) s_psi : 0.88s CPU 0.88s WALL ( 7927 calls) g_psi : 0.06s CPU 0.06s WALL ( 7166 calls) cdiaghg : 18.94s CPU 19.64s WALL ( 7466 calls) cegterg:over : 1.14s CPU 1.15s WALL ( 7166 calls) cegterg:upda : 1.04s CPU 0.94s WALL ( 7166 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 1203 calls) cdiaghg:chol : 0.97s CPU 1.00s WALL ( 7466 calls) cdiaghg:inve : 0.32s CPU 0.29s WALL ( 7466 calls) cdiaghg:para : 1.30s CPU 1.32s WALL ( 14932 calls) Called by h_psi: h_psi:vloc : 12.02s CPU 12.31s WALL ( 7927 calls) h_psi:vnl : 2.01s CPU 1.94s WALL ( 7927 calls) add_vuspsi : 1.19s CPU 1.08s WALL ( 7927 calls) General routines calbec : 0.79s CPU 0.83s WALL ( 7927 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.83s CPU 11.22s WALL ( 343464 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.11s WALL ( 600 calls) Parallel routines fft_scatter : 6.81s CPU 6.96s WALL ( 343487 calls) PWSCF : 45.05s CPU 58.75s WALL This run was terminated on: 11:19: 7 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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