Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:58:38 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsI.save/ 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 7 862 862 129 Max 27 27 8 869 869 134 Sum 1893 1893 545 62213 62213 9459 bravais-lattice index = 14 lattice parameter (alat) = 8.6298 a.u. unit-cell volume = 642.6936 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.629812 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 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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= 269 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 -0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 -0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 -0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 -0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 -0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 -0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183673 -0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 -0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 -0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 -0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 -0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 -0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 -0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 -0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 -0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 -0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 -0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 -0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 -0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938775 -0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 -0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 -0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 -0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 -0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 -0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816326 -0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 -0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 -0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 -0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183673), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938775), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816326), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183674 0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938776 0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183674), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938776), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816327), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 Dense grid: 62213 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 226, 24) NL pseudopotentials 0.17 Mb ( 113, 96) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 864) G-vector shells 0.00 Mb ( 275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 226, 96) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.07 Mb ( 96, 2, 24) The potential is recalculated from file : ./CsI.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.5 secs Computing kpt #: 6 total cpu time spent up to now is 7.4 secs Computing kpt #: 7 total cpu time spent up to now is 8.3 secs Computing kpt #: 8 total cpu time spent up to now is 9.1 secs Computing kpt #: 9 total cpu time spent up to now is 10.0 secs Computing kpt #: 10 total cpu time spent up to now is 11.0 secs Computing kpt #: 11 total cpu time spent up to now is 11.9 secs Computing kpt #: 12 total cpu time spent up to now is 12.9 secs Computing kpt #: 13 total cpu time spent up to now is 13.9 secs Computing kpt #: 14 total cpu time spent up to now is 14.9 secs Computing kpt #: 15 total cpu time spent up to now is 15.6 secs Computing kpt #: 16 total cpu time spent up to now is 16.5 secs Computing kpt #: 17 total cpu time spent up to now is 17.4 secs Computing kpt #: 18 total cpu time spent up to now is 18.2 secs Computing kpt #: 19 total cpu time spent up to now is 19.1 secs Computing kpt #: 20 total cpu time spent up to now is 19.9 secs Computing kpt #: 21 total cpu time spent up to now is 20.7 secs Computing kpt #: 22 total cpu time spent up to now is 21.6 secs Computing kpt #: 23 total cpu time spent up to now is 22.6 secs Computing kpt #: 24 total cpu time spent up to now is 23.8 secs Computing kpt #: 25 total cpu time spent up to now is 24.7 secs Computing kpt #: 26 total cpu time spent up to now is 25.6 secs Computing kpt #: 27 total cpu time spent up to now is 26.4 secs Computing kpt #: 28 total cpu time spent up to now is 27.1 secs Computing kpt #: 29 total cpu time spent up to now is 27.7 secs Computing kpt #: 30 total cpu time spent up to now is 28.4 secs Computing kpt #: 31 total cpu time spent up to now is 29.0 secs Computing kpt #: 32 total cpu time spent up to now is 29.7 secs Computing kpt #: 33 total cpu time spent up to now is 30.4 secs Computing kpt #: 34 total cpu time spent up to now is 30.9 secs Computing kpt #: 35 total cpu time spent up to now is 31.5 secs Computing kpt #: 36 total cpu time spent up to now is 32.1 secs Computing kpt #: 37 total cpu time spent up to now is 32.8 secs Computing kpt #: 38 total cpu time spent up to now is 33.5 secs Computing kpt #: 39 total cpu time spent up to now is 34.1 secs Computing kpt #: 40 total cpu time spent up to now is 34.8 secs Computing kpt #: 41 total cpu time spent up to now is 35.4 secs Computing kpt #: 42 total cpu time spent up to now is 36.0 secs Computing kpt #: 43 total cpu time spent up to now is 36.6 secs Computing kpt #: 44 total cpu time spent up to now is 37.1 secs Computing kpt #: 45 total cpu time spent up to now is 37.9 secs Computing kpt #: 46 total cpu time spent up to now is 38.6 secs Computing kpt #: 47 total cpu time spent up to now is 39.6 secs Computing kpt #: 48 total cpu time spent up to now is 40.6 secs Computing kpt #: 49 total cpu time spent up to now is 41.6 secs Computing kpt #: 50 total cpu time spent up to now is 42.5 secs Computing kpt #: 51 total cpu time spent up to now is 43.3 secs Computing kpt #: 52 total cpu time spent up to now is 44.2 secs Computing kpt #: 53 total cpu time spent up to now is 45.0 secs Computing kpt #: 54 total cpu time spent up to now is 46.2 secs Computing kpt #: 55 total cpu time spent up to now is 46.8 secs Computing kpt #: 56 total cpu time spent up to now is 47.5 secs Computing kpt #: 57 total cpu time spent up to now is 48.2 secs Computing kpt #: 58 total cpu time spent up to now is 48.8 secs Computing kpt #: 59 total cpu time spent up to now is 49.5 secs Computing kpt #: 60 total cpu time spent up to now is 50.1 secs Computing kpt #: 61 total cpu time spent up to now is 50.7 secs Computing kpt #: 62 total cpu time spent up to now is 51.3 secs Computing kpt #: 63 total cpu time spent up to now is 51.9 secs Computing kpt #: 64 total cpu time spent up to now is 52.7 secs Computing kpt #: 65 total cpu time spent up to now is 53.3 secs Computing kpt #: 66 total cpu time spent up to now is 53.9 secs Computing kpt #: 67 total cpu time spent up to now is 54.6 secs Computing kpt #: 68 total cpu time spent up to now is 55.2 secs Computing kpt #: 69 total cpu time spent up to now is 55.8 secs Computing kpt #: 70 total cpu time spent up to now is 56.4 secs Computing kpt #: 71 total cpu time spent up to now is 57.0 secs Computing kpt #: 72 total cpu time spent up to now is 57.6 secs Computing kpt #: 73 total cpu time spent up to now is 58.1 secs Computing kpt #: 74 total cpu time spent up to now is 58.9 secs Computing kpt #: 75 total cpu time spent up to now is 59.4 secs Computing kpt #: 76 total cpu time spent up to now is 59.9 secs Computing kpt #: 77 total cpu time spent up to now is 60.5 secs Computing kpt #: 78 total cpu time spent up to now is 61.0 secs Computing kpt #: 79 total cpu time spent up to now is 61.6 secs Computing kpt #: 80 total cpu time spent up to now is 62.2 secs Computing kpt #: 81 total cpu time spent up to now is 62.7 secs Computing kpt #: 82 total cpu time spent up to now is 63.4 secs Computing kpt #: 83 total cpu time spent up to now is 64.0 secs Computing kpt #: 84 total cpu time spent up to now is 64.5 secs Computing kpt #: 85 total cpu time spent up to now is 65.1 secs Computing kpt #: 86 total cpu time spent up to now is 65.8 secs Computing kpt #: 87 total cpu time spent up to now is 66.3 secs Computing kpt #: 88 total cpu time spent up to now is 66.9 secs Computing kpt #: 89 total cpu time spent up to now is 67.4 secs Computing kpt #: 90 total cpu time spent up to now is 68.0 secs Computing kpt #: 91 total cpu time spent up to now is 68.6 secs Computing kpt #: 92 total cpu time spent up to now is 69.2 secs Computing kpt #: 93 total cpu time spent up to now is 69.9 secs Computing kpt #: 94 total cpu time spent up to now is 70.5 secs Computing kpt #: 95 total cpu time spent up to now is 71.1 secs Computing kpt #: 96 total cpu time spent up to now is 71.7 secs Computing kpt #: 97 total cpu time spent up to now is 72.4 secs Computing kpt #: 98 total cpu time spent up to now is 73.0 secs Computing kpt #: 99 total cpu time spent up to now is 73.6 secs Computing kpt #: 100 total cpu time spent up to now is 74.2 secs Computing kpt #: 101 total cpu time spent up to now is 74.8 secs Computing kpt #: 102 total cpu time spent up to now is 75.4 secs Computing kpt #: 103 total cpu time spent up to now is 76.0 secs Computing kpt #: 104 total cpu time spent up to now is 76.7 secs Computing kpt #: 105 total cpu time spent up to now is 77.3 secs Computing kpt #: 106 total cpu time spent up to now is 77.9 secs Computing kpt #: 107 total cpu time spent up to now is 78.6 secs Computing kpt #: 108 total cpu time spent up to now is 79.3 secs Computing kpt #: 109 total cpu time spent up to now is 80.2 secs Computing kpt #: 110 total cpu time spent up to now is 80.9 secs Computing kpt #: 111 total cpu time spent up to now is 81.7 secs Computing kpt #: 112 total cpu time spent up to now is 82.4 secs Computing kpt #: 113 total cpu time spent up to now is 83.2 secs Computing kpt #: 114 total cpu time spent up to now is 84.0 secs Computing kpt #: 115 total cpu time spent up to now is 84.8 secs Computing kpt #: 116 total cpu time spent up to now is 85.8 secs Computing kpt #: 117 total cpu time spent up to now is 86.6 secs Computing kpt #: 118 total cpu time spent up to now is 87.6 secs Computing kpt #: 119 total cpu time spent up to now is 89.0 secs Computing kpt #: 120 total cpu time spent up to now is 90.5 secs Computing kpt #: 121 total cpu time spent up to now is 91.3 secs Computing kpt #: 122 total cpu time spent up to now is 92.0 secs Computing kpt #: 123 total cpu time spent up to now is 92.7 secs Computing kpt #: 124 total cpu time spent up to now is 94.1 secs Computing kpt #: 125 total cpu time spent up to now is 95.3 secs Computing kpt #: 126 total cpu time spent up to now is 96.5 secs Computing kpt #: 127 total cpu time spent up to now is 97.3 secs Computing kpt #: 128 total cpu time spent up to now is 98.1 secs Computing kpt #: 129 total cpu time spent up to now is 99.0 secs Computing kpt #: 130 total cpu time spent up to now is 99.8 secs Computing kpt #: 131 total cpu time spent up to now is 100.7 secs Computing kpt #: 132 total cpu time spent up to now is 101.5 secs Computing kpt #: 133 total cpu time spent up to now is 102.3 secs Computing kpt #: 134 total cpu time spent up to now is 103.1 secs Computing kpt #: 135 total cpu time spent up to now is 103.9 secs Computing kpt #: 136 total cpu time spent up to now is 104.8 secs Computing kpt #: 137 total cpu time spent up to now is 105.7 secs Computing kpt #: 138 total cpu time spent up to now is 106.4 secs Computing kpt #: 139 total cpu time spent up to now is 107.2 secs Computing kpt #: 140 total cpu time spent up to now is 108.0 secs Computing kpt #: 141 total cpu time spent up to now is 108.8 secs Computing kpt #: 142 total cpu time spent up to now is 109.5 secs Computing kpt #: 143 total cpu time spent up to now is 110.5 secs Computing kpt #: 144 total cpu time spent up to now is 111.3 secs Computing kpt #: 145 total cpu time spent up to now is 112.1 secs Computing kpt #: 146 total cpu time spent up to now is 113.0 secs Computing kpt #: 147 total cpu time spent up to now is 113.8 secs Computing kpt #: 148 total cpu time spent up to now is 114.7 secs Computing kpt #: 149 total cpu time spent up to now is 115.6 secs Computing kpt #: 150 total cpu time spent up to now is 116.3 secs Computing kpt #: 151 total cpu time spent up to now is 117.0 secs Computing kpt #: 152 total cpu time spent up to now is 117.6 secs Computing kpt #: 153 total cpu time spent up to now is 118.2 secs Computing kpt #: 154 total cpu time spent up to now is 118.8 secs Computing kpt #: 155 total cpu time spent up to now is 119.5 secs Computing kpt #: 156 total cpu time spent up to now is 120.1 secs Computing kpt #: 157 total cpu time spent up to now is 120.8 secs Computing kpt #: 158 total cpu time spent up to now is 121.6 secs Computing kpt #: 159 total cpu time spent up to now is 122.3 secs Computing kpt #: 160 total cpu time spent up to now is 123.0 secs Computing kpt #: 161 total cpu time spent up to now is 123.7 secs Computing kpt #: 162 total cpu time spent up to now is 124.3 secs Computing kpt #: 163 total cpu time spent up to now is 125.0 secs Computing kpt #: 164 total cpu time spent up to now is 125.7 secs Computing kpt #: 165 total cpu time spent up to now is 126.5 secs Computing kpt #: 166 total cpu time spent up to now is 127.2 secs Computing kpt #: 167 total cpu time spent up to now is 128.0 secs Computing kpt #: 168 total cpu time spent up to now is 128.9 secs Computing kpt #: 169 total cpu time spent up to now is 129.6 secs Computing kpt #: 170 total cpu time spent up to now is 130.4 secs Computing kpt #: 171 total cpu time spent up to now is 131.1 secs Computing kpt #: 172 total cpu time spent up to now is 131.8 secs Computing kpt #: 173 total cpu time spent up to now is 132.5 secs Computing kpt #: 174 total cpu time spent up to now is 133.3 secs Computing kpt #: 175 total cpu time spent up to now is 134.2 secs Computing kpt #: 176 total cpu time spent up to now is 135.0 secs Computing kpt #: 177 total cpu time spent up to now is 135.9 secs Computing kpt #: 178 total cpu time spent up to now is 136.5 secs Computing kpt #: 179 total cpu time spent up to now is 137.2 secs Computing kpt #: 180 total cpu time spent up to now is 138.0 secs Computing kpt #: 181 total cpu time spent up to now is 138.8 secs Computing kpt #: 182 total cpu time spent up to now is 139.7 secs Computing kpt #: 183 total cpu time spent up to now is 140.5 secs Computing kpt #: 184 total cpu time spent up to now is 141.3 secs Computing kpt #: 185 total cpu time spent up to now is 142.3 secs Computing kpt #: 186 total cpu time spent up to now is 143.1 secs Computing kpt #: 187 total cpu time spent up to now is 143.9 secs Computing kpt #: 188 total cpu time spent up to now is 144.8 secs Computing kpt #: 189 total cpu time spent up to now is 145.5 secs Computing kpt #: 190 total cpu time spent up to now is 146.2 secs Computing kpt #: 191 total cpu time spent up to now is 146.9 secs Computing kpt #: 192 total cpu time spent up to now is 147.6 secs Computing kpt #: 193 total cpu time spent up to now is 148.4 secs Computing kpt #: 194 total cpu time spent up to now is 149.1 secs Computing kpt #: 195 total cpu time spent up to now is 149.7 secs Computing kpt #: 196 total cpu time spent up to now is 150.5 secs Computing kpt #: 197 total cpu time spent up to now is 151.1 secs Computing kpt #: 198 total cpu time spent up to now is 151.7 secs Computing kpt #: 199 total cpu time spent up to now is 152.3 secs Computing kpt #: 200 total cpu time spent up to now is 153.0 secs Computing kpt #: 201 total cpu time spent up to now is 153.6 secs Computing kpt #: 202 total cpu time spent up to now is 154.3 secs Computing kpt #: 203 total cpu time spent up to now is 154.8 secs Computing kpt #: 204 total cpu time spent up to now is 155.5 secs Computing kpt #: 205 total cpu time spent up to now is 156.1 secs Computing kpt #: 206 total cpu time spent up to now is 156.7 secs Computing kpt #: 207 total cpu time spent up to now is 157.2 secs Computing kpt #: 208 total cpu time spent up to now is 157.8 secs Computing kpt #: 209 total cpu time spent up to now is 158.4 secs Computing kpt #: 210 total cpu time spent up to now is 159.1 secs Computing kpt #: 211 total cpu time spent up to now is 159.8 secs Computing kpt #: 212 total cpu time spent up to now is 160.4 secs Computing kpt #: 213 total cpu time spent up to now is 161.0 secs Computing kpt #: 214 total cpu time spent up to now is 161.6 secs Computing kpt #: 215 total cpu time spent up to now is 162.3 secs Computing kpt #: 216 total cpu time spent up to now is 162.9 secs Computing kpt #: 217 total cpu time spent up to now is 163.5 secs Computing kpt #: 218 total cpu time spent up to now is 164.2 secs Computing kpt #: 219 total cpu time spent up to now is 164.8 secs Computing kpt #: 220 total cpu time spent up to now is 165.4 secs Computing kpt #: 221 total cpu time spent up to now is 165.9 secs Computing kpt #: 222 total cpu time spent up to now is 166.4 secs Computing kpt #: 223 total cpu time spent up to now is 167.0 secs Computing kpt #: 224 total cpu time spent up to now is 167.6 secs Computing kpt #: 225 total cpu time spent up to now is 168.1 secs Computing kpt #: 226 total cpu time spent up to now is 168.8 secs Computing kpt #: 227 total cpu time spent up to now is 169.4 secs Computing kpt #: 228 total cpu time spent up to now is 170.1 secs Computing kpt #: 229 total cpu time spent up to now is 170.7 secs Computing kpt #: 230 total cpu time spent up to now is 171.3 secs Computing kpt #: 231 total cpu time spent up to now is 171.9 secs Computing kpt #: 232 total cpu time spent up to now is 172.5 secs Computing kpt #: 233 total cpu time spent up to now is 173.1 secs Computing kpt #: 234 total cpu time spent up to now is 173.7 secs Computing kpt #: 235 total cpu time spent up to now is 174.3 secs Computing kpt #: 236 total cpu time spent up to now is 174.8 secs Computing kpt #: 237 total cpu time spent up to now is 175.2 secs Computing kpt #: 238 total cpu time spent up to now is 175.8 secs Computing kpt #: 239 total cpu time spent up to now is 176.2 secs Computing kpt #: 240 total cpu time spent up to now is 176.6 secs Computing kpt #: 241 total cpu time spent up to now is 177.1 secs Computing kpt #: 242 total cpu time spent up to now is 177.5 secs Computing kpt #: 243 total cpu time spent up to now is 177.9 secs Computing kpt #: 244 total cpu time spent up to now is 178.4 secs Computing kpt #: 245 total cpu time spent up to now is 178.8 secs Computing kpt #: 246 total cpu time spent up to now is 179.2 secs Computing kpt #: 247 total cpu time spent up to now is 179.6 secs Computing kpt #: 248 total cpu time spent up to now is 180.1 secs Computing kpt #: 249 total cpu time spent up to now is 180.6 secs Computing kpt #: 250 total cpu time spent up to now is 181.1 secs Computing kpt #: 251 total cpu time spent up to now is 181.5 secs Computing kpt #: 252 total cpu time spent up to now is 181.9 secs Computing kpt #: 253 total cpu time spent up to now is 182.4 secs Computing kpt #: 254 total cpu time spent up to now is 182.9 secs Computing kpt #: 255 total cpu time spent up to now is 183.4 secs Computing kpt #: 256 total cpu time spent up to now is 183.8 secs Computing kpt #: 257 total cpu time spent up to now is 184.3 secs Computing kpt #: 258 total cpu time spent up to now is 184.7 secs Computing kpt #: 259 total cpu time spent up to now is 185.2 secs Computing kpt #: 260 total cpu time spent up to now is 185.6 secs Computing kpt #: 261 total cpu time spent up to now is 186.1 secs Computing kpt #: 262 total cpu time spent up to now is 186.6 secs Computing kpt #: 263 total cpu time spent up to now is 187.1 secs Computing kpt #: 264 total cpu time spent up to now is 187.6 secs Computing kpt #: 265 total cpu time spent up to now is 188.2 secs Computing kpt #: 266 total cpu time spent up to now is 188.9 secs Computing kpt #: 267 total cpu time spent up to now is 189.6 secs Computing kpt #: 268 total cpu time spent up to now is 190.3 secs Computing kpt #: 269 total cpu time spent up to now is 190.9 secs ethr = 6.25E-08, avg # of iterations = 31.2 total cpu time spent up to now is 190.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9977 -2.9977 -2.9977 -2.9977 2.4888 2.4888 3.5503 3.5503 3.5503 3.5503 7.3111 7.3111 7.3338 7.3338 7.3338 7.3338 10.8796 10.8796 k = 0.0000 0.0143-0.0000 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9980 -2.9980 -2.9975 -2.9975 2.4876 2.4876 3.5469 3.5469 3.5499 3.5499 7.3163 7.3163 7.3350 7.3350 7.3385 7.3385 10.8787 10.8795 k = 0.0000 0.0286-0.0000 ( 7809 PWs) bands (ev): -15.8412 -15.8412 -7.3352 -7.3352 -4.4720 -4.4720 -2.9988 -2.9988 -2.9970 -2.9970 2.4838 2.4838 3.5369 3.5369 3.5486 3.5486 7.3311 7.3311 7.3387 7.3387 7.3532 7.3532 10.8757 10.8758 k = 0.0000 0.0429-0.0000 ( 7801 PWs) bands (ev): -15.8408 -15.8408 -7.3354 -7.3354 -4.4720 -4.4720 -3.0001 -3.0001 -2.9962 -2.9962 2.4775 2.4775 3.5205 3.5205 3.5466 3.5466 7.3447 7.3447 7.3534 7.3534 7.3798 7.3798 10.8710 10.8711 k = 0.0000 0.0571-0.0000 ( 7801 PWs) bands (ev): -15.8404 -15.8404 -7.3357 -7.3357 -4.4721 -4.4721 -3.0019 -3.0019 -2.9951 -2.9951 2.4685 2.4685 3.4984 3.4984 3.5437 3.5437 7.3532 7.3532 7.3816 7.3816 7.4191 7.4191 10.8646 10.8646 k = 0.0000 0.0714-0.0000 ( 7793 PWs) bands (ev): -15.8398 -15.8398 -7.3361 -7.3361 -4.4721 -4.4721 -3.0042 -3.0042 -2.9936 -2.9936 2.4570 2.4570 3.4712 3.4712 3.5400 3.5400 7.3641 7.3641 7.4161 7.4161 7.4701 7.4701 10.8568 10.8568 k = 0.0000 0.0857-0.0000 ( 7785 PWs) bands (ev): -15.8391 -15.8391 -7.3365 -7.3365 -4.4722 -4.4722 -3.0069 -3.0069 -2.9919 -2.9919 2.4426 2.4426 3.4397 3.4397 3.5355 3.5355 7.3774 7.3774 7.4572 7.4572 7.5316 7.5316 10.8479 10.8479 k = 0.0000 0.1000-0.0000 ( 7781 PWs) bands (ev): -15.8382 -15.8382 -7.3370 -7.3370 -4.4723 -4.4723 -3.0101 -3.0101 -2.9898 -2.9898 2.4255 2.4255 3.4049 3.4049 3.5303 3.5303 7.3931 7.3931 7.5050 7.5050 7.6024 7.6024 10.8381 10.8381 k = 0.0000 0.1143-0.0000 ( 7781 PWs) bands (ev): -15.8373 -15.8373 -7.3376 -7.3376 -4.4723 -4.4723 -3.0136 -3.0136 -2.9875 -2.9875 2.4055 2.4055 3.3677 3.3677 3.5244 3.5244 7.4111 7.4111 7.5595 7.5595 7.6815 7.6815 10.8277 10.8277 k = 0.0000 0.1286-0.0000 ( 7765 PWs) bands (ev): -15.8363 -15.8363 -7.3383 -7.3383 -4.4724 -4.4724 -3.0174 -3.0174 -2.9849 -2.9849 2.3826 2.3826 3.3289 3.3289 3.5179 3.5179 7.4315 7.4315 7.6205 7.6205 7.7678 7.7678 10.8172 10.8172 k = 0.0000 0.1429-0.0000 ( 7777 PWs) bands (ev): -15.8351 -15.8351 -7.3390 -7.3390 -4.4725 -4.4725 -3.0214 -3.0214 -2.9821 -2.9821 2.3567 2.3567 3.2895 3.2895 3.5108 3.5108 7.4542 7.4542 7.6879 7.6879 7.8605 7.8605 10.8069 10.8069 k = 0.0000 0.1571-0.0000 ( 7785 PWs) bands (ev): -15.8339 -15.8339 -7.3398 -7.3398 -4.4725 -4.4725 -3.0257 -3.0257 -2.9791 -2.9791 2.3279 2.3279 3.2501 3.2501 3.5031 3.5031 7.4791 7.4791 7.7614 7.7614 7.9586 7.9586 10.7970 10.7970 k = 0.0000 0.1714-0.0000 ( 7777 PWs) bands (ev): -15.8326 -15.8326 -7.3407 -7.3407 -4.4726 -4.4726 -3.0301 -3.0301 -2.9759 -2.9759 2.2963 2.2963 3.2114 3.2114 3.4949 3.4949 7.5062 7.5062 7.8408 7.8408 8.0613 8.0613 10.7879 10.7879 k = 0.0000 0.1857-0.0000 ( 7785 PWs) bands (ev): -15.8313 -15.8313 -7.3417 -7.3417 -4.4726 -4.4726 -3.0346 -3.0346 -2.9725 -2.9725 2.2621 2.2621 3.1741 3.1741 3.4863 3.4863 7.5355 7.5355 7.9258 7.9258 8.1678 8.1678 10.7799 10.7799 k = 0.0000 0.2000-0.0000 ( 7801 PWs) bands (ev): -15.8299 -15.8299 -7.3427 -7.3427 -4.4727 -4.4727 -3.0391 -3.0391 -2.9690 -2.9690 2.2254 2.2254 3.1384 3.1384 3.4773 3.4773 7.5670 7.5670 8.0159 8.0159 8.2773 8.2773 10.7732 10.7733 k = 0.0000 0.2143-0.0000 ( 7801 PWs) bands (ev): -15.8284 -15.8284 -7.3438 -7.3438 -4.4727 -4.4727 -3.0437 -3.0437 -2.9653 -2.9653 2.1866 2.1866 3.1046 3.1046 3.4680 3.4680 7.6005 7.6005 8.1109 8.1109 8.3891 8.3891 10.7682 10.7682 k = 0.0000 0.2286-0.0000 ( 7781 PWs) bands (ev): -15.8269 -15.8269 -7.3449 -7.3449 -4.4727 -4.4727 -3.0482 -3.0482 -2.9616 -2.9616 2.1462 2.1462 3.0730 3.0730 3.4585 3.4585 7.6359 7.6359 8.2102 8.2102 8.5025 8.5025 10.7649 10.7649 k = 0.0000 0.2429-0.0000 ( 7789 PWs) bands (ev): -15.8254 -15.8254 -7.3461 -7.3461 -4.4726 -4.4726 -3.0526 -3.0526 -2.9578 -2.9578 2.1044 2.1044 3.0436 3.0436 3.4488 3.4488 7.6732 7.6732 8.3136 8.3136 8.6167 8.6167 10.7636 10.7636 k = 0.0000 0.2571-0.0000 ( 7793 PWs) bands (ev): -15.8239 -15.8239 -7.3473 -7.3473 -4.4726 -4.4726 -3.0569 -3.0569 -2.9540 -2.9540 2.0619 2.0619 3.0164 3.0164 3.4391 3.4391 7.7123 7.7123 8.4203 8.4203 8.7312 8.7312 10.7644 10.7644 k = 0.0000 0.2714-0.0000 ( 7785 PWs) bands (ev): -15.8224 -15.8224 -7.3485 -7.3485 -4.4725 -4.4725 -3.0611 -3.0611 -2.9502 -2.9502 2.0190 2.0190 2.9914 2.9914 3.4294 3.4294 7.7530 7.7530 8.5299 8.5299 8.8453 8.8453 10.7673 10.7673 k = 0.0000 0.2857-0.0000 ( 7784 PWs) bands (ev): -15.8209 -15.8209 -7.3498 -7.3498 -4.4725 -4.4725 -3.0651 -3.0651 -2.9465 -2.9465 1.9763 1.9763 2.9684 2.9684 3.4197 3.4197 7.7951 7.7951 8.6417 8.6417 8.9583 8.9583 10.7725 10.7725 k = 0.0000 0.3000-0.0000 ( 7792 PWs) bands (ev): -15.8194 -15.8194 -7.3510 -7.3510 -4.4723 -4.4723 -3.0688 -3.0688 -2.9428 -2.9428 1.9342 1.9342 2.9475 2.9475 3.4103 3.4103 7.8385 7.8385 8.7551 8.7551 9.0696 9.0696 10.7799 10.7799 k = 0.0000 0.3143-0.0000 ( 7784 PWs) bands (ev): -15.8180 -15.8180 -7.3523 -7.3523 -4.4722 -4.4722 -3.0723 -3.0723 -2.9392 -2.9392 1.8931 1.8931 2.9283 2.9283 3.4010 3.4010 7.8830 7.8830 8.8692 8.8692 9.1786 9.1786 10.7896 10.7896 k = 0.0000 0.3286-0.0000 ( 7788 PWs) bands (ev): -15.8167 -15.8167 -7.3535 -7.3535 -4.4721 -4.4721 -3.0756 -3.0756 -2.9357 -2.9357 1.8536 1.8536 2.9110 2.9110 3.3921 3.3921 7.9282 7.9282 8.9832 8.9832 9.2844 9.2844 10.7439 10.7440 k = 0.0000 0.3429-0.0000 ( 7780 PWs) bands (ev): -15.8154 -15.8154 -7.3547 -7.3547 -4.4719 -4.4719 -3.0786 -3.0786 -2.9324 -2.9324 1.8158 1.8158 2.8953 2.8953 3.3836 3.3836 7.9738 7.9738 9.0961 9.0961 9.3864 9.3864 10.6412 10.6412 k = 0.0000 0.3571-0.0000 ( 7780 PWs) bands (ev): -15.8141 -15.8141 -7.3558 -7.3558 -4.4718 -4.4718 -3.0814 -3.0814 -2.9293 -2.9293 1.7803 1.7803 2.8812 2.8812 3.3756 3.3756 8.0194 8.0194 9.2069 9.2069 9.4837 9.4837 10.5428 10.5428 k = 0.0000 0.3714-0.0000 ( 7788 PWs) bands (ev): -15.8130 -15.8130 -7.3569 -7.3569 -4.4716 -4.4716 -3.0839 -3.0839 -2.9263 -2.9263 1.7473 1.7473 2.8686 2.8686 3.3681 3.3681 8.0646 8.0646 9.3144 9.3144 9.5755 9.5755 10.4496 10.4496 k = 0.0000 0.3857-0.0000 ( 7776 PWs) bands (ev): -15.8119 -15.8119 -7.3579 -7.3579 -4.4714 -4.4714 -3.0861 -3.0861 -2.9237 -2.9237 1.7171 1.7171 2.8575 2.8575 3.3612 3.3612 8.1087 8.1087 9.4174 9.4174 9.6606 9.6606 10.3624 10.3624 k = 0.0000 0.4000-0.0000 ( 7776 PWs) bands (ev): -15.8110 -15.8110 -7.3588 -7.3588 -4.4713 -4.4713 -3.0880 -3.0880 -2.9212 -2.9212 1.6899 1.6899 2.8478 2.8478 3.3550 3.3550 8.1511 8.1511 9.5145 9.5145 9.7382 9.7382 10.2819 10.2819 k = 0.0000 0.4143-0.0000 ( 7776 PWs) bands (ev): -15.8101 -15.8101 -7.3596 -7.3596 -4.4711 -4.4711 -3.0897 -3.0897 -2.9191 -2.9191 1.6659 1.6659 2.8394 2.8394 3.3495 3.3495 8.1909 8.1909 9.6043 9.6043 9.8071 9.8071 10.2090 10.2090 k = 0.0000 0.4286-0.0000 ( 7792 PWs) bands (ev): -15.8094 -15.8094 -7.3604 -7.3604 -4.4710 -4.4710 -3.0911 -3.0911 -2.9172 -2.9172 1.6453 1.6453 2.8324 2.8324 3.3447 3.3447 8.2272 8.2272 9.6853 9.6853 9.8661 9.8661 10.1446 10.1446 k = 0.0000 0.4429-0.0000 ( 7768 PWs) bands (ev): -15.8088 -15.8088 -7.3610 -7.3610 -4.4708 -4.4708 -3.0923 -3.0923 -2.9157 -2.9157 1.6282 1.6282 2.8266 2.8266 3.3408 3.3408 8.2590 8.2590 9.7558 9.7558 9.9145 9.9145 10.0899 10.0899 k = 0.0000 0.4571-0.0000 ( 7768 PWs) bands (ev): -15.8083 -15.8083 -7.3614 -7.3614 -4.4707 -4.4707 -3.0932 -3.0932 -2.9145 -2.9145 1.6148 1.6148 2.8222 2.8222 3.3377 3.3377 8.2852 8.2852 9.8142 9.8142 9.9515 9.9515 10.0458 10.0458 k = 0.0000 0.4714-0.0000 ( 7776 PWs) bands (ev): -15.8080 -15.8080 -7.3618 -7.3618 -4.4707 -4.4707 -3.0938 -3.0938 -2.9136 -2.9136 1.6052 1.6052 2.8190 2.8190 3.3354 3.3354 8.3048 8.3048 9.8585 9.8585 9.9770 9.9770 10.0134 10.0134 k = 0.0000 0.4857-0.0000 ( 7752 PWs) bands (ev): -15.8078 -15.8078 -7.3620 -7.3620 -4.4706 -4.4706 -3.0942 -3.0942 -2.9131 -2.9131 1.5994 1.5994 2.8171 2.8171 3.3341 3.3341 8.3170 8.3170 9.8866 9.8866 9.9915 9.9915 9.9935 9.9935 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -15.8077 -15.8077 -7.3621 -7.3621 -4.4706 -4.4706 -3.0943 -3.0943 -2.9129 -2.9129 1.5975 1.5975 2.8165 2.8165 3.3336 3.3336 8.3211 8.3211 9.8962 9.8962 9.9869 9.9869 9.9962 9.9962 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -15.8077 -15.8077 -7.3621 -7.3621 -4.4706 -4.4706 -3.0943 -3.0943 -2.9129 -2.9129 1.5975 1.5975 2.8165 2.8165 3.3336 3.3336 8.3211 8.3211 9.8962 9.8962 9.9869 9.9869 9.9962 9.9962 k = 0.0143 0.5000-0.0000 ( 7756 PWs) bands (ev): -15.8077 -15.8077 -7.3617 -7.3617 -4.4710 -4.4710 -3.0948 -3.0948 -2.9135 -2.9135 1.5988 1.5988 2.8163 2.8163 3.3331 3.3331 8.3226 8.3226 9.8901 9.8901 9.9832 9.9833 9.9983 9.9983 k = 0.0286 0.5000-0.0000 ( 7776 PWs) bands (ev): -15.8075 -15.8075 -7.3607 -7.3607 -4.4722 -4.4722 -3.0964 -3.0964 -2.9152 -2.9152 1.6026 1.6026 2.8155 2.8155 3.3314 3.3314 8.3271 8.3271 9.8683 9.8683 9.9749 9.9749 10.0066 10.0066 k = 0.0429 0.5000-0.0000 ( 7780 PWs) bands (ev): -15.8072 -15.8072 -7.3590 -7.3590 -4.4741 -4.4741 -3.0991 -3.0991 -2.9180 -2.9180 1.6090 1.6090 2.8142 2.8142 3.3289 3.3289 8.3342 8.3342 9.8289 9.8289 9.9611 9.9611 10.0272 10.0272 k = 0.0571 0.5000-0.0000 ( 7776 PWs) bands (ev): -15.8068 -15.8068 -7.3566 -7.3566 -4.4769 -4.4769 -3.1030 -3.1030 -2.9218 -2.9218 1.6178 1.6178 2.8122 2.8122 3.3254 3.3254 8.3436 8.3436 9.7748 9.7748 9.9417 9.9417 10.0614 10.0614 k = 0.0714 0.5000-0.0000 ( 7784 PWs) bands (ev): -15.8063 -15.8063 -7.3535 -7.3535 -4.4804 -4.4804 -3.1080 -3.1080 -2.9264 -2.9264 1.6289 1.6289 2.8097 2.8097 3.3214 3.3214 8.3544 8.3544 9.7104 9.7104 9.9184 9.9184 10.1078 10.1078 k = 0.0857 0.5000-0.0000 ( 7780 PWs) bands (ev): -15.8057 -15.8057 -7.3498 -7.3498 -4.4846 -4.4846 -3.1142 -3.1142 -2.9318 -2.9318 1.6423 1.6423 2.8064 2.8064 3.3169 3.3169 8.3659 8.3659 9.6388 9.6388 9.8933 9.8933 10.1654 10.1654 k = 0.1000 0.5000-0.0000 ( 7784 PWs) bands (ev): -15.8049 -15.8049 -7.3455 -7.3455 -4.4895 -4.4895 -3.1217 -3.1217 -2.9376 -2.9376 1.6577 1.6577 2.8023 2.8023 3.3124 3.3124 8.3768 8.3768 9.5624 9.5624 9.8688 9.8688 10.2334 10.2334 k = 0.1143 0.5000-0.0000 ( 7772 PWs) bands (ev): -15.8041 -15.8041 -7.3406 -7.3406 -4.4952 -4.4952 -3.1305 -3.1305 -2.9438 -2.9438 1.6750 1.6750 2.7974 2.7974 3.3079 3.3079 8.3859 8.3859 9.4830 9.4830 9.8472 9.8472 10.3112 10.3112 k = 0.1286 0.5000-0.0000 ( 7764 PWs) bands (ev): -15.8032 -15.8032 -7.3352 -7.3352 -4.5014 -4.5014 -3.1406 -3.1406 -2.9502 -2.9502 1.6939 1.6939 2.7916 2.7916 3.3039 3.3039 8.3916 8.3916 9.4019 9.4019 9.8311 9.8311 10.3979 10.3979 k = 0.1429 0.5000-0.0000 ( 7774 PWs) bands (ev): -15.8022 -15.8022 -7.3292 -7.3292 -4.5083 -4.5083 -3.1520 -3.1520 -2.9565 -2.9565 1.7143 1.7143 2.7850 2.7850 3.3006 3.3006 8.3924 8.3924 9.3200 9.3200 9.8230 9.8230 10.4882 10.4882 k = 0.1571 0.5000-0.0000 ( 7766 PWs) bands (ev): -15.8012 -15.8012 -7.3228 -7.3228 -4.5158 -4.5158 -3.1647 -3.1647 -2.9628 -2.9628 1.7359 1.7359 2.7774 2.7774 3.2981 3.2981 8.3869 8.3869 9.2382 9.2382 9.8252 9.8252 10.4751 10.4751 k = 0.1714 0.5000-0.0000 ( 7762 PWs) bands (ev): -15.8000 -15.8000 -7.3159 -7.3159 -4.5238 -4.5238 -3.1785 -3.1785 -2.9689 -2.9689 1.7585 1.7585 2.7692 2.7692 3.2967 3.2967 8.3741 8.3741 9.1571 9.1571 9.8393 9.8393 10.3930 10.3930 k = 0.1857 0.5000-0.0000 ( 7770 PWs) bands (ev): -15.7989 -15.7989 -7.3087 -7.3087 -4.5323 -4.5323 -3.1934 -3.1934 -2.9747 -2.9747 1.7818 1.7818 2.7603 2.7603 3.2964 3.2964 8.3534 8.3534 9.0771 9.0771 9.8664 9.8664 10.3056 10.3056 k = 0.2000 0.5000-0.0000 ( 7772 PWs) bands (ev): -15.7976 -15.7976 -7.3011 -7.3011 -4.5412 -4.5412 -3.2092 -3.2092 -2.9802 -2.9802 1.8055 1.8055 2.7509 2.7509 3.2973 3.2973 8.3249 8.3249 8.9987 8.9987 9.9068 9.9068 10.2180 10.2180 k = 0.2143 0.5000-0.0000 ( 7754 PWs) bands (ev): -15.7964 -15.7964 -7.2932 -7.2932 -4.5504 -4.5504 -3.2258 -3.2258 -2.9853 -2.9853 1.8294 1.8294 2.7412 2.7412 3.2995 3.2995 8.2892 8.2892 8.9222 8.9222 9.9588 9.9588 10.1334 10.1334 k = 0.2286 0.5000-0.0000 ( 7756 PWs) bands (ev): -15.7951 -15.7951 -7.2851 -7.2851 -4.5599 -4.5599 -3.2429 -3.2429 -2.9901 -2.9901 1.8531 1.8531 2.7315 2.7315 3.3028 3.3028 8.2473 8.2473 8.8480 8.8480 10.0074 10.0074 10.0598 10.0598 k = 0.2429 0.5000-0.0000 ( 7748 PWs) bands (ev): -15.7937 -15.7937 -7.2769 -7.2769 -4.5696 -4.5696 -3.2603 -3.2603 -2.9945 -2.9945 1.8765 1.8765 2.7219 2.7219 3.3072 3.3072 8.2003 8.2003 8.7763 8.7763 9.9620 9.9620 10.0088 10.0088 k = 0.2571 0.5000-0.0000 ( 7740 PWs) bands (ev): -15.7924 -15.7924 -7.2685 -7.2685 -4.5795 -4.5795 -3.2780 -3.2780 -2.9987 -2.9987 1.8992 1.8992 2.7128 2.7128 3.3127 3.3127 8.1496 8.1496 8.7073 8.7073 9.8888 9.8888 9.9386 9.9386 k = 0.2714 0.5000-0.0000 ( 7742 PWs) bands (ev): -15.7911 -15.7911 -7.2602 -7.2602 -4.5894 -4.5894 -3.2957 -3.2957 -3.0025 -3.0025 1.9209 1.9209 2.7044 2.7044 3.3190 3.3190 8.0963 8.0963 8.6413 8.6413 9.8176 9.8176 9.8678 9.8678 k = 0.2857 0.5000-0.0000 ( 7744 PWs) bands (ev): -15.7898 -15.7898 -7.2518 -7.2518 -4.5992 -4.5992 -3.3132 -3.3132 -3.0060 -3.0060 1.9416 1.9416 2.6968 2.6968 3.3260 3.3260 8.0417 8.0417 8.5784 8.5784 9.7499 9.7499 9.7992 9.7992 k = 0.3000 0.5000-0.0000 ( 7744 PWs) bands (ev): -15.7885 -15.7885 -7.2436 -7.2436 -4.6090 -4.6090 -3.3304 -3.3304 -3.0092 -3.0092 1.9608 1.9608 2.6903 2.6903 3.3336 3.3336 7.9866 7.9866 8.5188 8.5188 9.6861 9.6861 9.7336 9.7336 k = 0.3143 0.5000-0.0000 ( 7744 PWs) bands (ev): -15.7873 -15.7873 -7.2356 -7.2356 -4.6186 -4.6186 -3.3471 -3.3471 -3.0122 -3.0122 1.9786 1.9786 2.6849 2.6849 3.3416 3.3416 7.9321 7.9321 8.4627 8.4627 9.6262 9.6262 9.6713 9.6713 k = 0.3286 0.5000-0.0000 ( 7754 PWs) bands (ev): -15.7861 -15.7861 -7.2278 -7.2278 -4.6278 -4.6278 -3.3631 -3.3631 -3.0149 -3.0149 1.9947 1.9947 2.6807 2.6807 3.3498 3.3498 7.8788 7.8788 8.4102 8.4102 9.5705 9.5705 9.6127 9.6127 k = 0.3429 0.5000-0.0000 ( 7762 PWs) bands (ev): -15.7850 -15.7850 -7.2203 -7.2203 -4.6367 -4.6367 -3.3784 -3.3784 -3.0173 -3.0173 2.0090 2.0090 2.6778 2.6778 3.3581 3.3581 7.8275 7.8275 8.3615 8.3615 9.5190 9.5190 9.5580 9.5580 k = 0.3571 0.5000-0.0000 ( 7750 PWs) bands (ev): -15.7839 -15.7839 -7.2132 -7.2132 -4.6452 -4.6452 -3.3928 -3.3928 -3.0195 -3.0195 2.0217 2.0217 2.6760 2.6760 3.3664 3.3664 7.7788 7.7788 8.3166 8.3166 9.4717 9.4717 9.5074 9.5074 k = 0.3714 0.5000-0.0000 ( 7762 PWs) bands (ev): -15.7829 -15.7829 -7.2065 -7.2065 -4.6531 -4.6531 -3.4062 -3.4062 -3.0215 -3.0215 2.0326 2.0326 2.6753 2.6753 3.3744 3.3744 7.7332 7.7332 8.2756 8.2756 9.4286 9.4286 9.4612 9.4612 k = 0.3857 0.5000-0.0000 ( 7768 PWs) bands (ev): -15.7820 -15.7820 -7.2004 -7.2004 -4.6604 -4.6604 -3.4184 -3.4184 -3.0232 -3.0232 2.0418 2.0418 2.6754 2.6754 3.3820 3.3820 7.6912 7.6912 8.2388 8.2388 9.3898 9.3898 9.4195 9.4195 k = 0.4000 0.5000-0.0000 ( 7768 PWs) bands (ev): -15.7811 -15.7811 -7.1948 -7.1948 -4.6670 -4.6670 -3.4295 -3.4295 -3.0248 -3.0248 2.0495 2.0495 2.6763 2.6763 3.3892 3.3892 7.6532 7.6532 8.2060 8.2060 9.3553 9.3553 9.3826 9.3826 k = 0.4143 0.5000-0.0000 ( 7772 PWs) bands (ev): -15.7804 -15.7804 -7.1898 -7.1898 -4.6729 -4.6729 -3.4392 -3.4392 -3.0261 -3.0261 2.0558 2.0558 2.6777 2.6777 3.3956 3.3956 7.6195 7.6195 8.1775 8.1775 9.3251 9.3251 9.3505 9.3505 k = 0.4286 0.5000-0.0000 ( 7766 PWs) bands (ev): -15.7798 -15.7798 -7.1856 -7.1856 -4.6780 -4.6780 -3.4476 -3.4476 -3.0272 -3.0272 2.0608 2.0608 2.6793 2.6793 3.4013 3.4013 7.5905 7.5905 8.1532 8.1532 9.2993 9.2993 9.3234 9.3234 k = 0.4429 0.5000-0.0000 ( 7768 PWs) bands (ev): -15.7793 -15.7793 -7.1820 -7.1820 -4.6822 -4.6822 -3.4545 -3.4545 -3.0281 -3.0281 2.0647 2.0647 2.6810 2.6810 3.4061 3.4061 7.5665 7.5665 8.1333 8.1333 9.2780 9.2780 9.3012 9.3012 k = 0.4571 0.5000-0.0000 ( 7764 PWs) bands (ev): -15.7788 -15.7788 -7.1792 -7.1792 -4.6855 -4.6855 -3.4600 -3.4600 -3.0288 -3.0288 2.0676 2.0676 2.6825 2.6825 3.4099 3.4099 7.5475 7.5475 8.1178 8.1178 9.2613 9.2613 9.2840 9.2840 k = 0.4714 0.5000-0.0000 ( 7768 PWs) bands (ev): -15.7785 -15.7785 -7.1772 -7.1772 -4.6879 -4.6879 -3.4639 -3.4639 -3.0292 -3.0292 2.0696 2.0696 2.6837 2.6837 3.4127 3.4127 7.5339 7.5339 8.1067 8.1067 9.2493 9.2493 9.2717 9.2717 k = 0.4857 0.5000-0.0000 ( 7788 PWs) bands (ev): -15.7784 -15.7784 -7.1759 -7.1759 -4.6894 -4.6894 -3.4662 -3.4662 -3.0295 -3.0295 2.0707 2.0707 2.6845 2.6845 3.4144 3.4144 7.5256 7.5256 8.1000 8.1000 9.2420 9.2420 9.2644 9.2644 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -15.7783 -15.7783 -7.1755 -7.1755 -4.6899 -4.6899 -3.4670 -3.4670 -3.0296 -3.0296 2.0711 2.0711 2.6847 2.6847 3.4150 3.4150 7.5229 7.5229 8.0978 8.0978 9.2396 9.2396 9.2620 9.2620 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -15.7783 -15.7783 -7.1755 -7.1755 -4.6899 -4.6899 -3.4670 -3.4670 -3.0296 -3.0296 2.0711 2.0711 2.6847 2.6847 3.4150 3.4150 7.5229 7.5229 8.0978 8.0978 9.2396 9.2396 9.2620 9.2620 k = 0.4898 0.4898-0.0000 ( 7788 PWs) bands (ev): -15.7784 -15.7784 -7.1759 -7.1759 -4.6894 -4.6894 -3.4662 -3.4662 -3.0295 -3.0295 2.0707 2.0707 2.6844 2.6844 3.4144 3.4144 7.5257 7.5257 8.1000 8.1000 9.2420 9.2420 9.2645 9.2645 k = 0.4796 0.4796-0.0000 ( 7772 PWs) bands (ev): -15.7786 -15.7786 -7.1772 -7.1772 -4.6879 -4.6879 -3.4638 -3.4638 -3.0292 -3.0292 2.0696 2.0696 2.6837 2.6837 3.4127 3.4127 7.5340 7.5340 8.1068 8.1068 9.2483 9.2483 9.2731 9.2731 k = 0.4694 0.4694-0.0000 ( 7772 PWs) bands (ev): -15.7789 -15.7789 -7.1792 -7.1792 -4.6855 -4.6855 -3.4598 -3.4598 -3.0287 -3.0287 2.0677 2.0677 2.6824 2.6824 3.4099 3.4099 7.5478 7.5478 8.1182 8.1182 9.2566 9.2566 9.2896 9.2896 k = 0.4592 0.4592-0.0000 ( 7772 PWs) bands (ev): -15.7793 -15.7793 -7.1821 -7.1821 -4.6821 -4.6821 -3.4543 -3.4543 -3.0280 -3.0280 2.0650 2.0650 2.6808 2.6808 3.4060 3.4060 7.5667 7.5667 8.1340 8.1340 9.2661 9.2661 9.3146 9.3146 k = 0.4490 0.4490-0.0000 ( 7780 PWs) bands (ev): -15.7798 -15.7798 -7.1857 -7.1857 -4.6778 -4.6778 -3.4473 -3.4473 -3.0271 -3.0271 2.0616 2.0616 2.6791 2.6791 3.4012 3.4012 7.5903 7.5903 8.1542 8.1542 9.2772 9.2772 9.3477 9.3477 k = 0.4388 0.4388-0.0000 ( 7784 PWs) bands (ev): -15.7805 -15.7805 -7.1900 -7.1900 -4.6727 -4.6727 -3.4388 -3.4388 -3.0260 -3.0260 2.0576 2.0576 2.6773 2.6773 3.3956 3.3956 7.6183 7.6183 8.1786 8.1786 9.2902 9.2902 9.3885 9.3885 k = 0.4286 0.4286-0.0000 ( 7778 PWs) bands (ev): -15.7813 -15.7813 -7.1949 -7.1949 -4.6669 -4.6669 -3.4289 -3.4289 -3.0247 -3.0247 2.0528 2.0528 2.6758 2.6758 3.3894 3.3894 7.6501 7.6501 8.2071 8.2071 9.3052 9.3052 9.4366 9.4366 k = 0.4184 0.4184-0.0000 ( 7782 PWs) bands (ev): -15.7821 -15.7821 -7.2003 -7.2003 -4.6604 -4.6604 -3.4178 -3.4178 -3.0233 -3.0233 2.0476 2.0476 2.6746 2.6746 3.3826 3.3826 7.6851 7.6851 8.2393 8.2393 9.3223 9.3223 9.4917 9.4917 k = 0.4082 0.4082-0.0000 ( 7786 PWs) bands (ev): -15.7831 -15.7831 -7.2063 -7.2063 -4.6532 -4.6532 -3.4056 -3.4056 -3.0216 -3.0216 2.0418 2.0418 2.6741 2.6741 3.3754 3.3754 7.7229 7.7229 8.2748 8.2748 9.3416 9.3416 9.5537 9.5537 k = 0.3980 0.3980-0.0000 ( 7760 PWs) bands (ev): -15.7842 -15.7842 -7.2127 -7.2127 -4.6456 -4.6456 -3.3922 -3.3922 -3.0197 -3.0197 2.0358 2.0358 2.6743 2.6743 3.3681 3.3681 7.7628 7.7628 8.3129 8.3129 9.3630 9.3630 9.6222 9.6222 k = 0.3878 0.3878-0.0000 ( 7760 PWs) bands (ev): -15.7854 -15.7854 -7.2195 -7.2195 -4.6375 -4.6375 -3.3780 -3.3780 -3.0177 -3.0177 2.0295 2.0295 2.6755 2.6755 3.3607 3.3607 7.8044 7.8044 8.3528 8.3528 9.3865 9.3865 9.6969 9.6969 k = 0.3776 0.3776-0.0000 ( 7750 PWs) bands (ev): -15.7867 -15.7867 -7.2265 -7.2265 -4.6291 -4.6291 -3.3629 -3.3629 -3.0154 -3.0154 2.0233 2.0233 2.6779 2.6779 3.3534 3.3534 7.8472 7.8472 8.3934 8.3934 9.4121 9.4121 9.7775 9.7775 k = 0.3673 0.3673-0.0000 ( 7744 PWs) bands (ev): -15.7881 -15.7881 -7.2337 -7.2337 -4.6204 -4.6204 -3.3471 -3.3471 -3.0131 -3.0131 2.0173 2.0173 2.6815 2.6815 3.3464 3.3464 7.8905 7.8905 8.4336 8.4336 9.4399 9.4399 9.8637 9.8637 k = 0.3571 0.3571-0.0000 ( 7744 PWs) bands (ev): -15.7896 -15.7896 -7.2411 -7.2411 -4.6115 -4.6115 -3.3309 -3.3309 -3.0105 -3.0105 2.0118 2.0118 2.6864 2.6864 3.3399 3.3399 7.9340 7.9340 8.4720 8.4720 9.4696 9.4696 9.9551 9.9551 k = 0.3469 0.3469-0.0000 ( 7740 PWs) bands (ev): -15.7912 -15.7912 -7.2484 -7.2484 -4.6026 -4.6026 -3.3142 -3.3142 -3.0078 -3.0078 2.0070 2.0070 2.6928 2.6928 3.3339 3.3339 7.9772 7.9772 8.5069 8.5069 9.5014 9.5014 10.0512 10.0512 k = 0.3367 0.3367-0.0000 ( 7738 PWs) bands (ev): -15.7928 -15.7928 -7.2558 -7.2558 -4.5936 -4.5936 -3.2974 -3.2974 -3.0050 -3.0050 2.0031 2.0031 2.7007 2.7007 3.3286 3.3286 8.0195 8.0195 8.5370 8.5370 9.5352 9.5352 10.1510 10.1510 k = 0.3265 0.3265-0.0000 ( 7750 PWs) bands (ev): -15.7945 -15.7945 -7.2630 -7.2630 -4.5846 -4.5846 -3.2804 -3.2804 -3.0021 -3.0021 2.0005 2.0005 2.7100 2.7100 3.3241 3.3241 8.0601 8.0601 8.5609 8.5609 9.5709 9.5709 10.2477 10.2477 k = 0.3163 0.3163-0.0000 ( 7754 PWs) bands (ev): -15.7963 -15.7963 -7.2701 -7.2701 -4.5758 -4.5758 -3.2635 -3.2635 -2.9992 -2.9992 1.9993 1.9993 2.7210 2.7210 3.3205 3.3205 8.0984 8.0984 8.5776 8.5776 9.6084 9.6084 10.1613 10.1613 k = 0.3061 0.3061-0.0000 ( 7761 PWs) bands (ev): -15.7981 -15.7981 -7.2770 -7.2770 -4.5672 -4.5672 -3.2467 -3.2467 -2.9962 -2.9962 1.9997 1.9997 2.7335 2.7335 3.3179 3.3179 8.1332 8.1332 8.5868 8.5868 9.6477 9.6477 10.0168 10.0168 k = 0.2959 0.2959-0.0000 ( 7757 PWs) bands (ev): -15.8000 -15.8000 -7.2836 -7.2836 -4.5588 -4.5588 -3.2302 -3.2302 -2.9932 -2.9932 2.0020 2.0020 2.7475 2.7475 3.3164 3.3164 8.1632 8.1632 8.5886 8.5886 9.6884 9.6884 9.8731 9.8731 k = 0.2857 0.2857-0.0000 ( 7765 PWs) bands (ev): -15.8020 -15.8020 -7.2899 -7.2899 -4.5507 -4.5507 -3.2141 -3.2141 -2.9902 -2.9902 2.0064 2.0064 2.7632 2.7632 3.3161 3.3161 8.1867 8.1867 8.5843 8.5843 9.7170 9.7170 9.7447 9.7447 k = 0.2755 0.2755-0.0000 ( 7763 PWs) bands (ev): -15.8039 -15.8039 -7.2958 -7.2958 -4.5429 -4.5429 -3.1985 -3.1985 -2.9873 -2.9873 2.0129 2.0129 2.7804 2.7804 3.3169 3.3169 8.2019 8.2019 8.5754 8.5754 9.5876 9.5876 9.7778 9.7778 k = 0.2653 0.2653-0.0000 ( 7759 PWs) bands (ev): -15.8059 -15.8059 -7.3014 -7.3014 -4.5355 -4.5355 -3.1834 -3.1834 -2.9846 -2.9846 2.0216 2.0216 2.7993 2.7993 3.3189 3.3189 8.2067 8.2067 8.5640 8.5640 9.4495 9.4495 9.8234 9.8234 k = 0.2551 0.2551-0.0000 ( 7757 PWs) bands (ev): -15.8079 -15.8079 -7.3066 -7.3066 -4.5284 -4.5284 -3.1689 -3.1689 -2.9820 -2.9820 2.0326 2.0326 2.8198 2.8198 3.3221 3.3221 8.1997 8.1997 8.5517 8.5517 9.3135 9.3135 9.8707 9.8707 k = 0.2449 0.2449-0.0000 ( 7757 PWs) bands (ev): -15.8100 -15.8100 -7.3113 -7.3113 -4.5218 -4.5218 -3.1550 -3.1550 -2.9797 -2.9797 2.0459 2.0459 2.8418 2.8418 3.3265 3.3265 8.1807 8.1807 8.5388 8.5388 9.1801 9.1801 9.9195 9.9195 k = 0.2347 0.2347-0.0000 ( 7765 PWs) bands (ev): -15.8120 -15.8120 -7.3157 -7.3157 -4.5156 -4.5156 -3.1418 -3.1418 -2.9777 -2.9777 2.0614 2.0614 2.8655 2.8655 3.3321 3.3321 8.1508 8.1508 8.5242 8.5242 9.0495 9.0495 9.9695 9.9695 k = 0.2245 0.2245-0.0000 ( 7765 PWs) bands (ev): -15.8140 -15.8140 -7.3195 -7.3195 -4.5099 -4.5099 -3.1292 -3.1292 -2.9759 -2.9759 2.0790 2.0790 2.8909 2.8909 3.3389 3.3389 8.1122 8.1122 8.5060 8.5060 8.9221 8.9221 10.0205 10.0205 k = 0.2143 0.2143-0.0000 ( 7775 PWs) bands (ev): -15.8160 -15.8160 -7.3230 -7.3230 -4.5046 -4.5046 -3.1173 -3.1173 -2.9746 -2.9746 2.0986 2.0986 2.9179 2.9179 3.3467 3.3467 8.0672 8.0672 8.4819 8.4819 8.7980 8.7980 10.0726 10.0726 k = 0.2041 0.2041-0.0000 ( 7765 PWs) bands (ev): -15.8180 -15.8180 -7.3260 -7.3260 -4.4998 -4.4998 -3.1060 -3.1060 -2.9736 -2.9736 2.1200 2.1200 2.9466 2.9466 3.3556 3.3556 8.0177 8.0177 8.4502 8.4502 8.6777 8.6777 10.1254 10.1254 k = 0.1939 0.1939-0.0000 ( 7765 PWs) bands (ev): -15.8200 -15.8200 -7.3286 -7.3286 -4.4955 -4.4955 -3.0954 -3.0954 -2.9731 -2.9731 2.1429 2.1429 2.9769 2.9769 3.3654 3.3654 7.9656 7.9656 8.4095 8.4095 8.5616 8.5616 10.1788 10.1788 k = 0.1837 0.1837-0.0000 ( 7777 PWs) bands (ev): -15.8219 -15.8219 -7.3308 -7.3308 -4.4916 -4.4916 -3.0853 -3.0853 -2.9729 -2.9729 2.1671 2.1671 3.0088 3.0088 3.3761 3.3761 7.9122 7.9122 8.3586 8.3586 8.4509 8.4509 10.2325 10.2325 k = 0.1735 0.1735-0.0000 ( 7775 PWs) bands (ev): -15.8237 -15.8237 -7.3327 -7.3327 -4.4882 -4.4882 -3.0759 -3.0759 -2.9732 -2.9732 2.1923 2.1923 3.0423 3.0423 3.3876 3.3876 7.8585 7.8585 8.2946 8.2946 8.3490 8.3490 10.2865 10.2865 k = 0.1633 0.1633-0.0000 ( 7777 PWs) bands (ev): -15.8256 -15.8256 -7.3341 -7.3341 -4.4852 -4.4852 -3.0670 -3.0670 -2.9739 -2.9739 2.2182 2.2182 3.0773 3.0773 3.3996 3.3996 7.8054 7.8054 8.2125 8.2125 8.2619 8.2619 10.3403 10.3403 k = 0.1531 0.1531-0.0000 ( 7789 PWs) bands (ev): -15.8273 -15.8273 -7.3353 -7.3353 -4.4826 -4.4826 -3.0587 -3.0587 -2.9749 -2.9749 2.2444 2.2444 3.1137 3.1137 3.4122 3.4122 7.7535 7.7535 8.1195 8.1195 8.1838 8.1838 10.3938 10.3938 k = 0.1429 0.1429-0.0000 ( 7797 PWs) bands (ev): -15.8290 -15.8290 -7.3361 -7.3361 -4.4803 -4.4803 -3.0509 -3.0509 -2.9762 -2.9762 2.2706 2.2706 3.1512 3.1512 3.4251 3.4251 7.7034 7.7034 8.0267 8.0267 8.1055 8.1055 10.4466 10.4466 k = 0.1327 0.1327-0.0000 ( 7793 PWs) bands (ev): -15.8306 -15.8306 -7.3367 -7.3367 -4.4784 -4.4784 -3.0437 -3.0437 -2.9779 -2.9779 2.2964 2.2964 3.1896 3.1896 3.4383 3.4383 7.6555 7.6555 7.9375 7.9375 8.0252 8.0252 10.4983 10.4983 k = 0.1224 0.1224-0.0000 ( 7775 PWs) bands (ev): -15.8321 -15.8321 -7.3371 -7.3371 -4.4769 -4.4769 -3.0370 -3.0370 -2.9797 -2.9797 2.3216 2.3216 3.2287 3.2287 3.4514 3.4514 7.6101 7.6101 7.8530 7.8530 7.9436 7.9436 10.5487 10.5487 k = 0.1122 0.1122-0.0000 ( 7773 PWs) bands (ev): -15.8335 -15.8335 -7.3372 -7.3372 -4.4756 -4.4756 -3.0308 -3.0308 -2.9817 -2.9817 2.3459 2.3459 3.2681 3.2681 3.4645 3.4645 7.5676 7.5676 7.7738 7.7738 7.8620 7.8620 10.5973 10.5973 k = 0.1020 0.1020-0.0000 ( 7771 PWs) bands (ev): -15.8348 -15.8348 -7.3372 -7.3372 -4.4746 -4.4746 -3.0251 -3.0251 -2.9838 -2.9838 2.3689 2.3689 3.3072 3.3072 3.4772 3.4772 7.5281 7.5281 7.7004 7.7004 7.7816 7.7816 10.6436 10.6436 k = 0.0918 0.0918-0.0000 ( 7783 PWs) bands (ev): -15.8361 -15.8361 -7.3371 -7.3371 -4.4738 -4.4738 -3.0200 -3.0200 -2.9859 -2.9859 2.3903 2.3903 3.3455 3.3455 3.4894 3.4894 7.4920 7.4920 7.6328 7.6328 7.7039 7.7039 10.6872 10.6872 k = 0.0816 0.0816-0.0000 ( 7777 PWs) bands (ev): -15.8372 -15.8372 -7.3369 -7.3369 -4.4732 -4.4732 -3.0153 -3.0153 -2.9880 -2.9880 2.4101 2.4101 3.3826 3.3826 3.5010 3.5010 7.4592 7.4592 7.5716 7.5716 7.6301 7.6301 10.7275 10.7275 k = 0.0714 0.0714-0.0000 ( 7789 PWs) bands (ev): -15.8381 -15.8381 -7.3366 -7.3366 -4.4728 -4.4728 -3.0112 -3.0112 -2.9900 -2.9900 2.4280 2.4280 3.4175 3.4175 3.5117 3.5117 7.4300 7.4300 7.5168 7.5168 7.5616 7.5616 10.7641 10.7641 k = 0.0612 0.0612-0.0000 ( 7789 PWs) bands (ev): -15.8390 -15.8390 -7.3363 -7.3363 -4.4725 -4.4725 -3.0077 -3.0077 -2.9919 -2.9919 2.4437 2.4437 3.4498 3.4498 3.5214 3.5214 7.4045 7.4045 7.4688 7.4688 7.4994 7.4994 10.7961 10.7961 k = 0.0510 0.0510-0.0000 ( 7791 PWs) bands (ev): -15.8397 -15.8397 -7.3359 -7.3359 -4.4723 -4.4723 -3.0046 -3.0046 -2.9936 -2.9936 2.4573 2.4573 3.4787 3.4787 3.5299 3.5299 7.3827 7.3827 7.4277 7.4277 7.4449 7.4449 10.8232 10.8232 k = 0.0408 0.0408-0.0000 ( 7805 PWs) bands (ev): -15.8403 -15.8403 -7.3357 -7.3357 -4.4721 -4.4721 -3.0022 -3.0022 -2.9950 -2.9950 2.4685 2.4685 3.5035 3.5035 3.5370 3.5370 7.3647 7.3647 7.3931 7.3931 7.3995 7.3995 10.8448 10.8448 k = 0.0306 0.0306-0.0000 ( 7797 PWs) bands (ev): -15.8408 -15.8408 -7.3354 -7.3354 -4.4721 -4.4721 -3.0002 -3.0002 -2.9962 -2.9962 2.4774 2.4774 3.5235 3.5235 3.5428 3.5428 7.3498 7.3498 7.3614 7.3614 7.3687 7.3687 10.8608 10.8609 k = 0.0204 0.0204-0.0000 ( 7809 PWs) bands (ev): -15.8412 -15.8412 -7.3352 -7.3352 -4.4720 -4.4720 -2.9988 -2.9988 -2.9970 -2.9970 2.4837 2.4837 3.5383 3.5383 3.5469 3.5469 7.3320 7.3320 7.3427 7.3427 7.3492 7.3492 10.8716 10.8716 k = 0.0102 0.0102-0.0000 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9980 -2.9980 -2.9975 -2.9975 2.4875 2.4875 3.5473 3.5473 3.5495 3.5495 7.3164 7.3164 7.3359 7.3359 7.3377 7.3377 10.8781 10.8805 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9977 -2.9977 -2.9977 -2.9977 2.4888 2.4888 3.5503 3.5503 3.5503 3.5503 7.3111 7.3111 7.3338 7.3338 7.3338 7.3338 10.8796 10.8796 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9977 -2.9977 -2.9977 -2.9977 2.4888 2.4888 3.5503 3.5503 3.5503 3.5503 7.3111 7.3111 7.3338 7.3338 7.3338 7.3338 10.8796 10.8796 k = 0.0083 0.0083 0.0083 ( 7809 PWs) bands (ev): -15.8414 -15.8414 -7.3351 -7.3351 -4.4720 -4.4720 -2.9980 -2.9980 -2.9975 -2.9975 2.4875 2.4875 3.5475 3.5475 3.5493 3.5493 7.3165 7.3165 7.3367 7.3367 7.3369 7.3369 10.8775 10.8777 k = 0.0167 0.0167 0.0167 ( 7809 PWs) bands (ev): -15.8412 -15.8412 -7.3352 -7.3352 -4.4720 -4.4720 -2.9988 -2.9988 -2.9970 -2.9970 2.4837 2.4837 3.5390 3.5390 3.5462 3.5462 7.3325 7.3325 7.3453 7.3453 7.3461 7.3461 10.8710 10.8710 k = 0.0250 0.0250 0.0250 ( 7806 PWs) bands (ev): -15.8408 -15.8408 -7.3354 -7.3354 -4.4721 -4.4721 -3.0002 -3.0002 -2.9962 -2.9962 2.4774 2.4774 3.5252 3.5252 3.5411 3.5411 7.3575 7.3575 7.3609 7.3609 7.3615 7.3615 10.8603 10.8603 k = 0.0333 0.0333 0.0333 ( 7788 PWs) bands (ev): -15.8403 -15.8403 -7.3356 -7.3356 -4.4722 -4.4722 -3.0022 -3.0022 -2.9950 -2.9950 2.4687 2.4687 3.5064 3.5064 3.5339 3.5339 7.3789 7.3789 7.3828 7.3828 7.3956 7.3956 10.8452 10.8452 k = 0.0417 0.0417 0.0417 ( 7791 PWs) bands (ev): -15.8397 -15.8397 -7.3359 -7.3359 -4.4723 -4.4723 -3.0047 -3.0047 -2.9937 -2.9937 2.4576 2.4576 3.4833 3.4833 3.5249 3.5249 7.4043 7.4043 7.4101 7.4101 7.4410 7.4410 10.8260 10.8260 k = 0.0500 0.0500 0.0500 ( 7797 PWs) bands (ev): -15.8390 -15.8390 -7.3362 -7.3362 -4.4726 -4.4726 -3.0077 -3.0077 -2.9922 -2.9922 2.4444 2.4444 3.4565 3.4565 3.5139 3.5139 7.4350 7.4350 7.4432 7.4432 7.4947 7.4947 10.8026 10.8026 k = 0.0583 0.0583 0.0583 ( 7788 PWs) bands (ev): -15.8381 -15.8381 -7.3364 -7.3364 -4.4730 -4.4730 -3.0112 -3.0112 -2.9905 -2.9905 2.4292 2.4292 3.4266 3.4266 3.5012 3.5012 7.4710 7.4710 7.4818 7.4818 7.5559 7.5559 10.7752 10.7752 k = 0.0667 0.0667 0.0667 ( 7776 PWs) bands (ev): -15.8371 -15.8371 -7.3366 -7.3366 -4.4735 -4.4735 -3.0152 -3.0152 -2.9889 -2.9889 2.4122 2.4122 3.3944 3.3944 3.4867 3.4867 7.5121 7.5121 7.5260 7.5260 7.6237 7.6237 10.7440 10.7440 k = 0.0750 0.0750 0.0750 ( 7791 PWs) bands (ev): -15.8360 -15.8360 -7.3367 -7.3367 -4.4742 -4.4742 -3.0197 -3.0197 -2.9874 -2.9874 2.3937 2.3937 3.3604 3.3604 3.4706 3.4706 7.5582 7.5582 7.5753 7.5753 7.6970 7.6970 10.7093 10.7093 k = 0.0833 0.0833 0.0833 ( 7797 PWs) bands (ev): -15.8348 -15.8348 -7.3366 -7.3366 -4.4752 -4.4752 -3.0247 -3.0247 -2.9860 -2.9860 2.3740 2.3740 3.3253 3.3253 3.4529 3.4529 7.6090 7.6090 7.6297 7.6297 7.7751 7.7751 10.6715 10.6715 k = 0.0917 0.0917 0.0917 ( 7791 PWs) bands (ev): -15.8334 -15.8334 -7.3364 -7.3364 -4.4765 -4.4765 -3.0301 -3.0301 -2.9850 -2.9850 2.3532 2.3532 3.2897 3.2897 3.4337 3.4337 7.6644 7.6644 7.6888 7.6888 7.8570 7.8570 10.6310 10.6310 k = 0.1000 0.1000 0.1000 ( 7811 PWs) bands (ev): -15.8320 -15.8320 -7.3359 -7.3359 -4.4780 -4.4780 -3.0359 -3.0359 -2.9844 -2.9844 2.3318 2.3318 3.2540 3.2540 3.4131 3.4131 7.7241 7.7241 7.7524 7.7524 7.9419 7.9419 10.5884 10.5884 k = 0.1083 0.1083 0.1083 ( 7793 PWs) bands (ev): -15.8304 -15.8304 -7.3351 -7.3351 -4.4799 -4.4799 -3.0420 -3.0420 -2.9843 -2.9843 2.3100 2.3100 3.2186 3.2186 3.3913 3.3913 7.7880 7.7880 7.8203 7.8203 8.0293 8.0293 10.5443 10.5443 k = 0.1167 0.1167 0.1167 ( 7793 PWs) bands (ev): -15.8288 -15.8288 -7.3340 -7.3340 -4.4822 -4.4822 -3.0486 -3.0486 -2.9848 -2.9848 2.2881 2.2881 3.1838 3.1838 3.3682 3.3682 7.8556 7.8556 7.8921 7.8921 8.1183 8.1183 10.4993 10.4993 k = 0.1250 0.1250 0.1250 ( 7799 PWs) bands (ev): -15.8270 -15.8270 -7.3326 -7.3326 -4.4848 -4.4848 -3.0554 -3.0554 -2.9862 -2.9862 2.2665 2.2665 3.1500 3.1500 3.3439 3.3439 7.9268 7.9268 7.9675 7.9675 8.2086 8.2086 10.4540 10.4540 k = 0.1333 0.1333 0.1333 ( 7787 PWs) bands (ev): -15.8252 -15.8252 -7.3308 -7.3308 -4.4879 -4.4879 -3.0626 -3.0626 -2.9883 -2.9883 2.2453 2.2453 3.1172 3.1172 3.3186 3.3186 8.0013 8.0013 8.0461 8.0461 8.2997 8.2997 10.4070 10.4071 k = 0.1417 0.1417 0.1417 ( 7775 PWs) bands (ev): -15.8233 -15.8233 -7.3286 -7.3286 -4.4914 -4.4914 -3.0700 -3.0700 -2.9915 -2.9915 2.2248 2.2248 3.0858 3.0858 3.2923 3.2923 8.0787 8.0787 8.1277 8.1277 8.3912 8.3912 10.3581 10.3581 k = 0.1500 0.1500 0.1500 ( 7769 PWs) bands (ev): -15.8213 -15.8213 -7.3259 -7.3259 -4.4953 -4.4953 -3.0776 -3.0776 -2.9956 -2.9956 2.2051 2.2051 3.0559 3.0559 3.2650 3.2650 8.1586 8.1586 8.2118 8.2118 8.4828 8.4828 10.3107 10.3107 k = 0.1583 0.1583 0.1583 ( 7757 PWs) bands (ev): -15.8192 -15.8192 -7.3228 -7.3228 -4.4997 -4.4997 -3.0855 -3.0855 -3.0007 -3.0007 2.1864 2.1864 3.0275 3.0275 3.2368 3.2368 8.2407 8.2407 8.2979 8.2979 8.5742 8.5742 10.2656 10.2657 k = 0.1667 0.1667 0.1667 ( 7763 PWs) bands (ev): -15.8171 -15.8171 -7.3191 -7.3191 -4.5045 -4.5045 -3.0935 -3.0935 -3.0070 -3.0070 2.1686 2.1686 3.0007 3.0007 3.2077 3.2077 8.3244 8.3244 8.3857 8.3857 8.6654 8.6654 10.2235 10.2235 k = 0.1750 0.1750 0.1750 ( 7751 PWs) bands (ev): -15.8149 -15.8149 -7.3149 -7.3149 -4.5098 -4.5098 -3.1017 -3.1017 -3.0144 -3.0144 2.1517 2.1517 2.9757 2.9757 3.1779 3.1779 8.4095 8.4095 8.4746 8.4746 8.7562 8.7562 10.1847 10.1847 k = 0.1833 0.1833 0.1833 ( 7763 PWs) bands (ev): -15.8127 -15.8127 -7.3103 -7.3103 -4.5154 -4.5154 -3.1100 -3.1100 -3.0228 -3.0228 2.1357 2.1357 2.9524 2.9524 3.1474 3.1474 8.4951 8.4951 8.5640 8.5640 8.8464 8.8464 10.1499 10.1499 k = 0.1917 0.1917 0.1917 ( 7769 PWs) bands (ev): -15.8104 -15.8104 -7.3051 -7.3051 -4.5215 -4.5215 -3.1183 -3.1183 -3.0323 -3.0323 2.1204 2.1204 2.9310 2.9310 3.1161 3.1161 8.5809 8.5809 8.6533 8.6533 8.9359 8.9359 10.1193 10.1193 k = 0.2000 0.2000 0.2000 ( 7745 PWs) bands (ev): -15.8081 -15.8081 -7.2993 -7.2993 -4.5280 -4.5280 -3.1267 -3.1267 -3.0427 -3.0427 2.1056 2.1056 2.9114 2.9114 3.0843 3.0843 8.6659 8.6659 8.7418 8.7418 9.0247 9.0247 10.0924 10.0924 k = 0.2083 0.2083 0.2083 ( 7757 PWs) bands (ev): -15.8058 -15.8058 -7.2931 -7.2931 -4.5348 -4.5348 -3.1351 -3.1351 -3.0541 -3.0541 2.0910 2.0910 2.8936 2.8936 3.0518 3.0518 8.7496 8.7496 8.8286 8.8286 9.1125 9.1125 10.0641 10.0641 k = 0.2167 0.2167 0.2167 ( 7757 PWs) bands (ev): -15.8034 -15.8034 -7.2864 -7.2864 -4.5419 -4.5419 -3.1435 -3.1435 -3.0663 -3.0663 2.0765 2.0765 2.8775 2.8775 3.0189 3.0189 8.8310 8.8310 8.9130 8.9130 9.1990 9.1990 10.0041 10.0041 k = 0.2250 0.2250 0.2250 ( 7751 PWs) bands (ev): -15.8011 -15.8011 -7.2792 -7.2792 -4.5493 -4.5493 -3.1519 -3.1519 -3.0792 -3.0792 2.0617 2.0617 2.8631 2.8631 2.9855 2.9855 8.9091 8.9091 8.9941 8.9941 9.2833 9.2833 9.8873 9.8873 k = 0.2333 0.2333 0.2333 ( 7757 PWs) bands (ev): -15.7987 -15.7987 -7.2716 -7.2716 -4.5570 -4.5570 -3.1602 -3.1602 -3.0927 -3.0927 2.0464 2.0464 2.8500 2.8500 2.9517 2.9517 8.9832 8.9832 9.0712 9.0712 9.3627 9.3627 9.7631 9.7631 k = 0.2417 0.2417 0.2417 ( 7760 PWs) bands (ev): -15.7963 -15.7963 -7.2636 -7.2636 -4.5649 -4.5649 -3.1684 -3.1684 -3.1066 -3.1066 2.0304 2.0304 2.8380 2.8380 2.9177 2.9177 9.0523 9.0523 9.1435 9.1435 9.4259 9.4259 9.6596 9.6596 k = 0.2500 0.2500 0.2500 ( 7772 PWs) bands (ev): -15.7940 -15.7940 -7.2552 -7.2552 -4.5729 -4.5729 -3.1764 -3.1764 -3.1209 -3.1209 2.0136 2.0136 2.8269 2.8269 2.8834 2.8834 9.1158 9.1158 9.2108 9.2108 9.4255 9.4255 9.6277 9.6277 k = 0.2583 0.2583 0.2583 ( 7769 PWs) bands (ev): -15.7916 -15.7916 -7.2465 -7.2465 -4.5811 -4.5811 -3.1844 -3.1844 -3.1352 -3.1352 1.9959 1.9959 2.8161 2.8161 2.8489 2.8489 9.1729 9.1729 9.2728 9.2728 9.3519 9.3519 9.6796 9.6796 k = 0.2667 0.2667 0.2667 ( 7760 PWs) bands (ev): -15.7893 -15.7893 -7.2376 -7.2376 -4.5893 -4.5893 -3.1922 -3.1922 -3.1496 -3.1496 1.9771 1.9771 2.8054 2.8054 2.8143 2.8143 9.2183 9.2183 9.2708 9.2708 9.3300 9.3300 9.7559 9.7559 k = 0.2750 0.2750 0.2750 ( 7766 PWs) bands (ev): -15.7870 -15.7870 -7.2284 -7.2284 -4.5975 -4.5975 -3.1998 -3.1998 -3.1639 -3.1639 1.9573 1.9573 2.7798 2.7798 2.7942 2.7942 9.1739 9.1739 9.2799 9.2799 9.3830 9.3830 9.8385 9.8385 k = 0.2833 0.2833 0.2833 ( 7754 PWs) bands (ev): -15.7847 -15.7847 -7.2191 -7.2191 -4.6056 -4.6056 -3.2072 -3.2072 -3.1779 -3.1779 1.9365 1.9365 2.7453 2.7453 2.7821 2.7821 9.1030 9.1030 9.3214 9.3214 9.4326 9.4326 9.9232 9.9232 k = 0.2917 0.2917 0.2917 ( 7754 PWs) bands (ev): -15.7824 -15.7824 -7.2096 -7.2096 -4.6137 -4.6137 -3.2144 -3.2144 -3.1915 -3.1915 1.9146 1.9146 2.7111 2.7111 2.7687 2.7687 9.0420 9.0420 9.3616 9.3616 9.4798 9.4798 10.0088 10.0088 k = 0.3000 0.3000 0.3000 ( 7754 PWs) bands (ev): -15.7802 -15.7802 -7.2002 -7.2002 -4.6216 -4.6216 -3.2214 -3.2214 -3.2046 -3.2046 1.8920 1.8920 2.6771 2.6771 2.7535 2.7535 8.9932 8.9932 9.4000 9.4000 9.5255 9.5255 10.0946 10.0946 k = 0.3083 0.3083 0.3083 ( 7757 PWs) bands (ev): -15.7781 -15.7781 -7.1907 -7.1907 -4.6293 -4.6293 -3.2281 -3.2281 -3.2171 -3.2171 1.8685 1.8685 2.6435 2.6435 2.7364 2.7364 8.9571 8.9571 9.4376 9.4376 9.5706 9.5706 10.1801 10.1801 k = 0.3167 0.3167 0.3167 ( 7763 PWs) bands (ev): -15.7760 -15.7760 -7.1814 -7.1814 -4.6367 -4.6367 -3.2345 -3.2345 -3.2288 -3.2288 1.8443 1.8443 2.6104 2.6104 2.7169 2.7169 8.9342 8.9342 9.4750 9.4750 9.6158 9.6158 10.2649 10.2649 k = 0.3250 0.3250 0.3250 ( 7763 PWs) bands (ev): -15.7739 -15.7739 -7.1721 -7.1721 -4.6439 -4.6439 -3.2408 -3.2408 -3.2398 -3.2398 1.8196 1.8196 2.5779 2.5779 2.6951 2.6951 8.9246 8.9246 9.5128 9.5128 9.6616 9.6616 10.3484 10.3484 k = 0.3333 0.3333 0.3333 ( 7766 PWs) bands (ev): -15.7719 -15.7719 -7.1631 -7.1631 -4.6507 -4.6507 -3.2499 -3.2499 -3.2467 -3.2467 1.7945 1.7945 2.5461 2.5461 2.6709 2.6709 8.9280 8.9280 9.5516 9.5516 9.7087 9.7087 10.4302 10.4302 k = 0.3417 0.3417 0.3417 ( 7763 PWs) bands (ev): -15.7700 -15.7700 -7.1543 -7.1543 -4.6571 -4.6571 -3.2592 -3.2592 -3.2523 -3.2523 1.7692 1.7692 2.5150 2.5150 2.6444 2.6444 8.9444 8.9444 9.5918 9.5918 9.7571 9.7571 10.5096 10.5096 k = 0.3500 0.3500 0.3500 ( 7781 PWs) bands (ev): -15.7682 -15.7682 -7.1458 -7.1458 -4.6631 -4.6631 -3.2675 -3.2675 -3.2577 -3.2577 1.7436 1.7436 2.4849 2.4849 2.6157 2.6157 8.9734 8.9734 9.6335 9.6335 9.8073 9.8073 10.5858 10.5858 k = 0.3583 0.3583 0.3583 ( 7778 PWs) bands (ev): -15.7664 -15.7664 -7.1377 -7.1377 -4.6687 -4.6687 -3.2749 -3.2749 -3.2628 -3.2628 1.7181 1.7181 2.4557 2.4557 2.5853 2.5853 9.0144 9.0144 9.6770 9.6770 9.8592 9.8592 10.6578 10.6578 k = 0.3667 0.3667 0.3667 ( 7769 PWs) bands (ev): -15.7647 -15.7647 -7.1299 -7.1299 -4.6739 -4.6739 -3.2813 -3.2813 -3.2676 -3.2676 1.6926 1.6926 2.4276 2.4276 2.5533 2.5533 9.0669 9.0669 9.7223 9.7223 9.9130 9.9130 10.7245 10.7245 k = 0.3750 0.3750 0.3750 ( 7754 PWs) bands (ev): -15.7631 -15.7631 -7.1225 -7.1225 -4.6786 -4.6786 -3.2869 -3.2869 -3.2721 -3.2721 1.6674 1.6674 2.4007 2.4007 2.5204 2.5204 9.1301 9.1301 9.7695 9.7695 9.9686 9.9686 10.7846 10.7846 k = 0.3833 0.3833 0.3833 ( 7772 PWs) bands (ev): -15.7615 -15.7615 -7.1156 -7.1156 -4.6829 -4.6829 -3.2916 -3.2916 -3.2763 -3.2763 1.6426 1.6426 2.3751 2.3751 2.4868 2.4868 9.2033 9.2033 9.8186 9.8186 10.0260 10.0260 10.8369 10.8369 k = 0.3917 0.3917 0.3917 ( 7769 PWs) bands (ev): -15.7601 -15.7601 -7.1091 -7.1091 -4.6867 -4.6867 -3.2954 -3.2954 -3.2801 -3.2801 1.6184 1.6184 2.3509 2.3509 2.4531 2.4531 9.2856 9.2856 9.8694 9.8694 10.0849 10.0849 10.8805 10.8805 k = 0.4000 0.4000 0.4000 ( 7763 PWs) bands (ev): -15.7588 -15.7588 -7.1032 -7.1032 -4.6901 -4.6901 -3.2984 -3.2984 -3.2837 -3.2837 1.5948 1.5948 2.3280 2.3280 2.4198 2.4198 9.3758 9.3758 9.9219 9.9219 10.1453 10.1453 10.9149 10.9149 k = 0.4083 0.4083 0.4083 ( 7769 PWs) bands (ev): -15.7575 -15.7575 -7.0977 -7.0977 -4.6931 -4.6931 -3.3008 -3.3008 -3.2870 -3.2870 1.5722 1.5722 2.3067 2.3067 2.3874 2.3874 9.4728 9.4728 9.9760 9.9760 10.2068 10.2068 10.9404 10.9404 k = 0.4167 0.4167 0.4167 ( 7766 PWs) bands (ev): -15.7564 -15.7564 -7.0927 -7.0927 -4.6957 -4.6957 -3.3025 -3.3025 -3.2900 -3.2900 1.5506 1.5506 2.2870 2.2870 2.3563 2.3563 9.5752 9.5752 10.0316 10.0316 10.2691 10.2691 10.9573 10.9573 k = 0.4250 0.4250 0.4250 ( 7760 PWs) bands (ev): -15.7553 -15.7553 -7.0882 -7.0882 -4.6980 -4.6980 -3.3037 -3.3037 -3.2927 -3.2927 1.5302 1.5302 2.2690 2.2690 2.3270 2.3270 9.6815 9.6815 10.0887 10.0887 10.3319 10.3319 10.9663 10.9663 k = 0.4333 0.4333 0.4333 ( 7760 PWs) bands (ev): -15.7544 -15.7544 -7.0842 -7.0842 -4.6999 -4.6999 -3.3045 -3.3045 -3.2952 -3.2952 1.5112 1.5112 2.2526 2.2526 2.2998 2.2998 9.7896 9.7896 10.1476 10.1476 10.3946 10.3946 10.9679 10.9679 k = 0.4417 0.4417 0.4417 ( 7748 PWs) bands (ev): -15.7535 -15.7535 -7.0807 -7.0807 -4.7015 -4.7015 -3.3049 -3.3049 -3.2973 -3.2973 1.4939 1.4939 2.2381 2.2381 2.2750 2.2750 9.8968 9.8968 10.2089 10.2089 10.4566 10.4566 10.9629 10.9629 k = 0.4500 0.4500 0.4500 ( 7748 PWs) bands (ev): -15.7528 -15.7528 -7.0776 -7.0776 -4.7028 -4.7028 -3.3050 -3.3050 -3.2991 -3.2991 1.4783 1.4783 2.2254 2.2254 2.2530 2.2530 9.9994 9.9994 10.2738 10.2738 10.5171 10.5171 10.9516 10.9516 k = 0.4583 0.4583 0.4583 ( 7730 PWs) bands (ev): -15.7522 -15.7522 -7.0751 -7.0751 -4.7038 -4.7038 -3.3049 -3.3049 -3.3007 -3.3007 1.4648 1.4648 2.2146 2.2146 2.2341 2.2341 10.0924 10.0924 10.3443 10.3443 10.5750 10.5750 10.9347 10.9347 k = 0.4667 0.4667 0.4667 ( 7730 PWs) bands (ev): -15.7517 -15.7517 -7.0730 -7.0730 -4.7047 -4.7047 -3.3048 -3.3048 -3.3019 -3.3019 1.4535 1.4535 2.2057 2.2057 2.2183 2.2183 10.1710 10.1710 10.4220 10.4220 10.6289 10.6289 10.9123 10.9123 k = 0.4750 0.4750 0.4750 ( 7736 PWs) bands (ev): -15.7513 -15.7513 -7.0714 -7.0714 -4.7053 -4.7053 -3.3045 -3.3045 -3.3029 -3.3029 1.4445 1.4445 2.1987 2.1987 2.2059 2.2059 10.2319 10.2319 10.5058 10.5058 10.6767 10.6767 10.8840 10.8840 k = 0.4833 0.4833 0.4833 ( 7736 PWs) bands (ev): -15.7510 -15.7510 -7.0703 -7.0703 -4.7057 -4.7057 -3.3044 -3.3044 -3.3036 -3.3036 1.4380 1.4380 2.1937 2.1937 2.1969 2.1969 10.2750 10.2750 10.5910 10.5910 10.7155 10.7155 10.8482 10.8482 k = 0.4917 0.4917 0.4917 ( 7748 PWs) bands (ev): -15.7508 -15.7508 -7.0696 -7.0696 -4.7060 -4.7060 -3.3042 -3.3042 -3.3040 -3.3040 1.4340 1.4340 2.1907 2.1907 2.1915 2.1915 10.3008 10.3008 10.6717 10.6717 10.7413 10.7413 10.8024 10.8024 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -15.7508 -15.7508 -7.0694 -7.0694 -4.7060 -4.7060 -3.3042 -3.3042 -3.3042 -3.3042 1.4327 1.4327 2.1897 2.1897 2.1897 2.1897 10.3093 10.3093 10.7363 10.7363 10.7505 10.7505 10.7505 10.7505 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -15.7508 -15.7508 -7.0694 -7.0694 -4.7060 -4.7060 -3.3042 -3.3042 -3.3042 -3.3042 1.4327 1.4327 2.1897 2.1897 2.1897 2.1897 10.3093 10.3093 10.7363 10.7363 10.7505 10.7505 10.7505 10.7505 k = 0.4898 0.5000 0.4898 ( 7754 PWs) bands (ev): -15.7508 -15.7508 -7.0696 -7.0696 -4.7060 -4.7060 -3.3043 -3.3043 -3.3039 -3.3039 1.4340 1.4340 2.1907 2.1907 2.1915 2.1915 10.3008 10.3008 10.6724 10.6724 10.7400 10.7400 10.8030 10.8030 k = 0.4796 0.5000 0.4796 ( 7738 PWs) bands (ev): -15.7510 -15.7510 -7.0703 -7.0703 -4.7057 -4.7057 -3.3049 -3.3049 -3.3031 -3.3031 1.4380 1.4380 2.1937 2.1937 2.1970 2.1970 10.2753 10.2753 10.5931 10.5931 10.7110 10.7110 10.8486 10.8486 k = 0.4694 0.5000 0.4694 ( 7734 PWs) bands (ev): -15.7513 -15.7513 -7.0714 -7.0714 -4.7053 -4.7053 -3.3057 -3.3057 -3.3018 -3.3018 1.4445 1.4445 2.1986 2.1986 2.2060 2.2060 10.2338 10.2338 10.5076 10.5076 10.6692 10.6693 10.8804 10.8804 k = 0.4592 0.5000 0.4592 ( 7734 PWs) bands (ev): -15.7517 -15.7517 -7.0730 -7.0730 -4.7047 -4.7047 -3.3068 -3.3068 -3.2999 -3.2999 1.4535 1.4535 2.2054 2.2054 2.2186 2.2186 10.1772 10.1772 10.4184 10.4184 10.6191 10.6191 10.8994 10.8994 k = 0.4490 0.5000 0.4490 ( 7734 PWs) bands (ev): -15.7522 -15.7522 -7.0751 -7.0751 -4.7039 -4.7039 -3.3081 -3.3081 -3.2976 -3.2976 1.4649 1.4649 2.2141 2.2141 2.2346 2.2346 10.1073 10.1073 10.3277 10.3277 10.5634 10.5634 10.9082 10.9082 k = 0.4388 0.5000 0.4388 ( 7754 PWs) bands (ev): -15.7528 -15.7528 -7.0776 -7.0776 -4.7029 -4.7029 -3.3096 -3.3096 -3.2946 -3.2946 1.4785 1.4785 2.2245 2.2245 2.2541 2.2541 10.0262 10.0262 10.2370 10.2370 10.5033 10.5033 10.9093 10.9093 k = 0.4286 0.5000 0.4286 ( 7754 PWs) bands (ev): -15.7535 -15.7535 -7.0805 -7.0805 -4.7017 -4.7017 -3.3113 -3.3113 -3.2912 -3.2912 1.4942 1.4942 2.2366 2.2366 2.2769 2.2769 9.9365 9.9365 10.1471 10.1471 10.4399 10.4399 10.9048 10.9048 k = 0.4184 0.5000 0.4184 ( 7758 PWs) bands (ev): -15.7543 -15.7543 -7.0839 -7.0839 -4.7002 -4.7002 -3.3130 -3.3130 -3.2871 -3.2871 1.5116 1.5116 2.2502 2.2502 2.3029 2.3029 9.8411 9.8411 10.0579 10.0579 10.3735 10.3735 10.8960 10.8960 k = 0.4082 0.5000 0.4082 ( 7762 PWs) bands (ev): -15.7553 -15.7553 -7.0878 -7.0878 -4.6985 -4.6985 -3.3146 -3.3146 -3.2826 -3.2826 1.5308 1.5308 2.2653 2.2653 2.3320 2.3320 9.7427 9.7427 9.9695 9.9695 10.3047 10.3047 10.8838 10.8838 k = 0.3980 0.5000 0.3980 ( 7766 PWs) bands (ev): -15.7563 -15.7563 -7.0921 -7.0921 -4.6965 -4.6965 -3.3161 -3.3161 -3.2775 -3.2775 1.5513 1.5513 2.2816 2.2816 2.3639 2.3639 9.6433 9.6433 9.8820 9.8820 10.2339 10.2339 10.8689 10.8689 k = 0.3878 0.5000 0.3878 ( 7770 PWs) bands (ev): -15.7574 -15.7574 -7.0969 -7.0969 -4.6943 -4.6943 -3.3175 -3.3175 -3.2718 -3.2718 1.5729 1.5729 2.2990 2.2990 2.3985 2.3985 9.5449 9.5449 9.7956 9.7956 10.1615 10.1615 10.8518 10.8518 k = 0.3776 0.5000 0.3776 ( 7768 PWs) bands (ev): -15.7586 -15.7586 -7.1022 -7.1022 -4.6917 -4.6917 -3.3186 -3.3186 -3.2656 -3.2656 1.5955 1.5955 2.3173 2.3173 2.4355 2.4355 9.4488 9.4488 9.7107 9.7107 10.0879 10.0879 10.8327 10.8327 k = 0.3673 0.5000 0.3673 ( 7766 PWs) bands (ev): -15.7599 -15.7599 -7.1079 -7.1079 -4.6888 -4.6888 -3.3193 -3.3193 -3.2588 -3.2588 1.6188 1.6188 2.3363 2.3363 2.4747 2.4747 9.3562 9.3562 9.6277 9.6277 10.0135 10.0135 10.8118 10.8118 k = 0.3571 0.5000 0.3571 ( 7778 PWs) bands (ev): -15.7613 -15.7613 -7.1140 -7.1140 -4.6855 -4.6855 -3.3196 -3.3196 -3.2515 -3.2515 1.6424 1.6424 2.3559 2.3559 2.5157 2.5157 9.2682 9.2682 9.5471 9.5471 9.9386 9.9386 10.7895 10.7895 k = 0.3469 0.5000 0.3469 ( 7782 PWs) bands (ev): -15.7627 -15.7627 -7.1206 -7.1206 -4.6819 -4.6819 -3.3194 -3.3194 -3.2437 -3.2437 1.6662 1.6662 2.3758 2.3758 2.5584 2.5584 9.1855 9.1855 9.4696 9.4696 9.8635 9.8635 10.7659 10.7659 k = 0.3367 0.5000 0.3367 ( 7782 PWs) bands (ev): -15.7642 -15.7642 -7.1275 -7.1275 -4.6779 -4.6779 -3.3186 -3.3186 -3.2353 -3.2353 1.6899 1.6899 2.3958 2.3958 2.6023 2.6023 9.1090 9.1090 9.3955 9.3955 9.7885 9.7885 10.7412 10.7412 k = 0.3265 0.5000 0.3265 ( 7784 PWs) bands (ev): -15.7658 -15.7658 -7.1349 -7.1349 -4.6734 -4.6734 -3.3172 -3.3172 -3.2264 -3.2264 1.7132 1.7132 2.4159 2.4159 2.6471 2.6471 9.0393 9.0393 9.3256 9.3256 9.7139 9.7139 10.7154 10.7154 k = 0.3163 0.5000 0.3163 ( 7778 PWs) bands (ev): -15.7674 -15.7674 -7.1426 -7.1426 -4.6686 -4.6686 -3.3152 -3.3152 -3.2170 -3.2170 1.7359 1.7359 2.4358 2.4358 2.6923 2.6923 8.9769 8.9769 9.2603 9.2603 9.6399 9.6399 10.6888 10.6889 k = 0.3061 0.5000 0.3061 ( 7790 PWs) bands (ev): -15.7691 -15.7691 -7.1508 -7.1508 -4.6634 -4.6634 -3.3124 -3.3124 -3.2071 -3.2071 1.7575 1.7575 2.4554 2.4554 2.7377 2.7377 8.9224 8.9224 9.2002 9.2002 9.5667 9.5667 10.6616 10.6616 k = 0.2959 0.5000 0.2959 ( 7794 PWs) bands (ev): -15.7708 -15.7708 -7.1592 -7.1592 -4.6577 -4.6577 -3.3089 -3.3089 -3.1968 -3.1968 1.7779 1.7779 2.4746 2.4746 2.7828 2.7828 8.8763 8.8763 9.1457 9.1457 9.4945 9.4945 10.6337 10.6337 k = 0.2857 0.5000 0.2857 ( 7782 PWs) bands (ev): -15.7726 -15.7726 -7.1679 -7.1679 -4.6517 -4.6517 -3.3047 -3.3047 -3.1860 -3.1860 1.7968 1.7968 2.4934 2.4934 2.8272 2.8272 8.8388 8.8388 9.0974 9.0974 9.4235 9.4235 10.6053 10.6054 k = 0.2755 0.5000 0.2755 ( 7778 PWs) bands (ev): -15.7744 -15.7744 -7.1769 -7.1769 -4.6452 -4.6452 -3.2998 -3.2998 -3.1748 -3.1748 1.8138 1.8138 2.5118 2.5118 2.8706 2.8706 8.8104 8.8104 9.0556 9.0556 9.3538 9.3538 10.5767 10.5767 k = 0.2653 0.5000 0.2653 ( 7784 PWs) bands (ev): -15.7762 -15.7762 -7.1861 -7.1861 -4.6384 -4.6384 -3.2941 -3.2941 -3.1633 -3.1633 1.8286 1.8286 2.5299 2.5299 2.9125 2.9125 8.7912 8.7912 9.0209 9.0209 9.2856 9.2856 10.5477 10.5477 k = 0.2551 0.5000 0.2551 ( 7792 PWs) bands (ev): -15.7780 -15.7780 -7.1955 -7.1955 -4.6312 -4.6312 -3.2876 -3.2876 -3.1514 -3.1514 1.8410 1.8410 2.5476 2.5476 2.9528 2.9528 8.7813 8.7813 8.9935 8.9935 9.2190 9.2190 10.5186 10.5186 k = 0.2449 0.5000 0.2449 ( 7780 PWs) bands (ev): -15.7798 -15.7798 -7.2051 -7.2051 -4.6236 -4.6236 -3.2805 -3.2805 -3.1392 -3.1392 1.8507 1.8507 2.5650 2.5650 2.9910 2.9910 8.7809 8.7809 8.9738 8.9738 9.1542 9.1542 10.4895 10.4895 k = 0.2347 0.5000 0.2347 ( 7780 PWs) bands (ev): -15.7816 -15.7816 -7.2148 -7.2148 -4.6158 -4.6158 -3.2727 -3.2727 -3.1267 -3.1267 1.8574 1.8574 2.5823 2.5823 3.0270 3.0270 8.7897 8.7897 8.9620 8.9620 9.0914 9.0914 10.4604 10.4604 k = 0.2245 0.5000 0.2245 ( 7770 PWs) bands (ev): -15.7834 -15.7834 -7.2245 -7.2245 -4.6077 -4.6077 -3.2643 -3.2643 -3.1141 -3.1141 1.8611 1.8611 2.5995 2.5995 3.0605 3.0605 8.8075 8.8075 8.9582 8.9582 9.0307 9.0307 10.4314 10.4314 k = 0.2143 0.5000 0.2143 ( 7786 PWs) bands (ev): -15.7852 -15.7852 -7.2342 -7.2342 -4.5993 -4.5993 -3.2554 -3.2554 -3.1013 -3.1013 1.8616 1.8616 2.6166 2.6166 3.0915 3.0915 8.8336 8.8336 8.9625 8.9625 8.9730 8.9730 10.4026 10.4026 k = 0.2041 0.5000 0.2041 ( 7762 PWs) bands (ev): -15.7870 -15.7870 -7.2439 -7.2439 -4.5908 -4.5908 -3.2459 -3.2459 -3.0883 -3.0883 1.8589 1.8589 2.6337 2.6337 3.1198 3.1198 8.8631 8.8631 8.9225 8.9225 8.9751 8.9751 10.3741 10.3741 k = 0.1939 0.5000 0.1939 ( 7758 PWs) bands (ev): -15.7888 -15.7888 -7.2535 -7.2535 -4.5821 -4.5821 -3.2361 -3.2361 -3.0754 -3.0754 1.8532 1.8532 2.6508 2.6508 3.1456 3.1456 8.8497 8.8497 8.9254 8.9254 8.9959 8.9959 10.3459 10.3459 k = 0.1837 0.5000 0.1837 ( 7766 PWs) bands (ev): -15.7905 -15.7905 -7.2630 -7.2630 -4.5734 -4.5734 -3.2259 -3.2259 -3.0624 -3.0624 1.8446 1.8446 2.6677 2.6677 3.1688 3.1688 8.8016 8.8016 8.9724 8.9724 9.0251 9.0251 10.3181 10.3181 k = 0.1735 0.5000 0.1735 ( 7762 PWs) bands (ev): -15.7921 -15.7921 -7.2723 -7.2723 -4.5646 -4.5646 -3.2155 -3.2155 -3.0495 -3.0495 1.8333 1.8333 2.6843 2.6843 3.1895 3.1895 8.7525 8.7525 9.0278 9.0278 9.0638 9.0638 10.2907 10.2907 k = 0.1633 0.5000 0.1633 ( 7758 PWs) bands (ev): -15.7938 -15.7938 -7.2813 -7.2813 -4.5559 -4.5559 -3.2049 -3.2049 -3.0368 -3.0368 1.8196 1.8196 2.7005 2.7005 3.2080 3.2080 8.7053 8.7053 9.0841 9.0841 9.1157 9.1157 10.2639 10.2639 k = 0.1531 0.5000 0.1531 ( 7766 PWs) bands (ev): -15.7953 -15.7953 -7.2901 -7.2901 -4.5473 -4.5473 -3.1943 -3.1943 -3.0242 -3.0242 1.8040 1.8040 2.7160 2.7160 3.2245 3.2245 8.6603 8.6603 9.1382 9.1382 9.1821 9.1821 10.2377 10.2377 k = 0.1429 0.5000 0.1429 ( 7758 PWs) bands (ev): -15.7968 -15.7968 -7.2986 -7.2986 -4.5388 -4.5388 -3.1837 -3.1837 -3.0120 -3.0120 1.7868 1.7868 2.7307 2.7307 3.2392 3.2392 8.6178 8.6178 9.1940 9.1940 9.2570 9.2570 10.2121 10.2121 k = 0.1327 0.5000 0.1327 ( 7762 PWs) bands (ev): -15.7982 -15.7982 -7.3067 -7.3067 -4.5306 -4.5306 -3.1733 -3.1733 -3.0001 -3.0001 1.7685 1.7685 2.7445 2.7445 3.2522 3.2522 8.5779 8.5779 9.2534 9.2534 9.3366 9.3366 10.1873 10.1873 k = 0.1224 0.5000 0.1224 ( 7758 PWs) bands (ev): -15.7995 -15.7995 -7.3143 -7.3143 -4.5227 -4.5227 -3.1631 -3.1631 -2.9887 -2.9887 1.7494 1.7494 2.7571 2.7571 3.2640 3.2640 8.5407 8.5407 9.3162 9.3162 9.4186 9.4186 10.1634 10.1634 k = 0.1122 0.5000 0.1122 ( 7752 PWs) bands (ev): -15.8008 -15.8008 -7.3215 -7.3215 -4.5151 -4.5151 -3.1533 -3.1533 -2.9777 -2.9777 1.7300 1.7300 2.7685 2.7685 3.2746 3.2746 8.5062 8.5062 9.3815 9.3815 9.5011 9.5011 10.1404 10.1404 k = 0.1020 0.5000 0.1020 ( 7756 PWs) bands (ev): -15.8019 -15.8019 -7.3283 -7.3283 -4.5080 -4.5080 -3.1440 -3.1440 -2.9674 -2.9674 1.7107 1.7107 2.7785 2.7785 3.2842 3.2842 8.4745 8.4745 9.4484 9.4484 9.5819 9.5819 10.1184 10.1184 k = 0.0918 0.5000 0.0918 ( 7764 PWs) bands (ev): -15.8030 -15.8030 -7.3344 -7.3344 -4.5013 -4.5013 -3.1353 -3.1353 -2.9577 -2.9577 1.6920 1.6920 2.7871 2.7871 3.2929 3.2929 8.4457 8.4457 9.5157 9.5157 9.6588 9.6588 10.0977 10.0977 k = 0.0816 0.5000 0.0816 ( 7770 PWs) bands (ev): -15.8040 -15.8040 -7.3401 -7.3401 -4.4952 -4.4952 -3.1272 -3.1272 -2.9488 -2.9488 1.6741 1.6741 2.7944 2.7944 3.3009 3.3009 8.4198 8.4198 9.5819 9.5819 9.7299 9.7299 10.0785 10.0785 k = 0.0714 0.5000 0.0714 ( 7770 PWs) bands (ev): -15.8048 -15.8048 -7.3451 -7.3451 -4.4896 -4.4896 -3.1198 -3.1198 -2.9408 -2.9408 1.6575 1.6575 2.8004 2.8004 3.3081 3.3081 8.3968 8.3968 9.6456 9.6456 9.7932 9.7932 10.0608 10.0608 k = 0.0612 0.5000 0.0612 ( 7766 PWs) bands (ev): -15.8056 -15.8056 -7.3495 -7.3495 -4.4847 -4.4847 -3.1133 -3.1133 -2.9336 -2.9336 1.6424 1.6424 2.8053 2.8053 3.3145 3.3145 8.3768 8.3768 9.7052 9.7052 9.8474 9.8474 10.0449 10.0449 k = 0.0510 0.5000 0.0510 ( 7760 PWs) bands (ev): -15.8062 -15.8062 -7.3533 -7.3533 -4.4805 -4.4805 -3.1076 -3.1076 -2.9274 -2.9274 1.6292 1.6292 2.8091 2.8091 3.3201 3.3201 8.3599 8.3599 9.7593 9.7593 9.8921 9.8921 10.0311 10.0311 k = 0.0408 0.5000 0.0408 ( 7768 PWs) bands (ev): -15.8068 -15.8068 -7.3564 -7.3564 -4.4770 -4.4770 -3.1029 -3.1029 -2.9223 -2.9223 1.6181 1.6181 2.8120 2.8120 3.3248 3.3248 8.3460 8.3460 9.8062 9.8062 9.9272 9.9272 10.0193 10.0193 k = 0.0306 0.5000 0.0306 ( 7772 PWs) bands (ev): -15.8072 -15.8072 -7.3589 -7.3589 -4.4742 -4.4742 -3.0992 -3.0992 -2.9182 -2.9182 1.6092 1.6092 2.8141 2.8141 3.3286 3.3286 8.3351 8.3351 9.8445 9.8445 9.9535 9.9535 10.0100 10.0100 k = 0.0204 0.5000 0.0204 ( 7784 PWs) bands (ev): -15.8075 -15.8075 -7.3606 -7.3606 -4.4722 -4.4722 -3.0965 -3.0965 -2.9153 -2.9153 1.6027 1.6027 2.8155 2.8155 3.3314 3.3314 8.3273 8.3273 9.8729 9.8729 9.9717 9.9717 10.0029 10.0029 k = 0.0102 0.5000 0.0102 ( 7760 PWs) bands (ev): -15.8077 -15.8077 -7.3617 -7.3617 -4.4710 -4.4710 -3.0948 -3.0948 -2.9135 -2.9135 1.5988 1.5988 2.8163 2.8163 3.3331 3.3331 8.3227 8.3227 9.8904 9.8904 9.9828 9.9828 9.9982 9.9982 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -15.8077 -15.8077 -7.3621 -7.3621 -4.4706 -4.4706 -3.0943 -3.0943 -2.9129 -2.9129 1.5975 1.5975 2.8165 2.8165 3.3336 3.3336 8.3211 8.3211 9.8962 9.8962 9.9869 9.9869 9.9962 9.9962 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -15.7783 -15.7783 -7.1755 -7.1755 -4.6899 -4.6899 -3.4670 -3.4670 -3.0296 -3.0296 2.0711 2.0711 2.6847 2.6847 3.4150 3.4150 7.5229 7.5229 8.0978 8.0978 9.2396 9.2396 9.2620 9.2620 k = 0.5000 0.5000 0.0143 ( 7788 PWs) bands (ev): -15.7783 -15.7783 -7.1753 -7.1753 -4.6899 -4.6899 -3.4667 -3.4667 -3.0303 -3.0303 2.0698 2.0698 2.6837 2.6837 3.4114 3.4114 7.5269 7.5269 8.1040 8.1040 9.2409 9.2409 9.2633 9.2633 k = 0.5000 0.5000 0.0286 ( 7772 PWs) bands (ev): -15.7781 -15.7781 -7.1747 -7.1747 -4.6898 -4.6898 -3.4658 -3.4658 -3.0323 -3.0323 2.0660 2.0660 2.6805 2.6805 3.4007 3.4007 7.5392 7.5392 8.1227 8.1227 9.2448 9.2448 9.2674 9.2674 k = 0.5000 0.5000 0.0429 ( 7780 PWs) bands (ev): -15.7778 -15.7778 -7.1737 -7.1737 -4.6898 -4.6898 -3.4643 -3.4643 -3.0356 -3.0356 2.0597 2.0597 2.6753 2.6753 3.3830 3.3830 7.5595 7.5595 8.1536 8.1536 9.2513 9.2513 9.2741 9.2741 k = 0.5000 0.5000 0.0571 ( 7772 PWs) bands (ev): -15.7774 -15.7774 -7.1723 -7.1723 -4.6897 -4.6897 -3.4621 -3.4621 -3.0401 -3.0401 2.0509 2.0509 2.6681 2.6681 3.3589 3.3589 7.5879 7.5879 8.1962 8.1962 9.2603 9.2603 9.2836 9.2836 k = 0.5000 0.5000 0.0714 ( 7780 PWs) bands (ev): -15.7770 -15.7770 -7.1704 -7.1704 -4.6897 -4.6897 -3.4594 -3.4594 -3.0459 -3.0459 2.0397 2.0397 2.6589 2.6589 3.3287 3.3287 7.6242 7.6242 8.2500 8.2500 9.2720 9.2720 9.2958 9.2958 k = 0.5000 0.5000 0.0857 ( 7772 PWs) bands (ev): -15.7764 -15.7764 -7.1682 -7.1682 -4.6896 -4.6896 -3.4562 -3.4562 -3.0527 -3.0527 2.0262 2.0262 2.6478 2.6478 3.2931 3.2931 7.6684 7.6684 8.3143 8.3143 9.2862 9.2862 9.3106 9.3106 k = 0.5000 0.5000 0.1000 ( 7772 PWs) bands (ev): -15.7757 -15.7757 -7.1657 -7.1657 -4.6896 -4.6896 -3.4524 -3.4524 -3.0607 -3.0607 2.0105 2.0105 2.6350 2.6350 3.2526 3.2526 7.7202 7.7202 8.3884 8.3884 9.3031 9.3031 9.3282 9.3282 k = 0.5000 0.5000 0.1143 ( 7760 PWs) bands (ev): -15.7749 -15.7749 -7.1628 -7.1628 -4.6895 -4.6895 -3.4480 -3.4480 -3.0696 -3.0696 1.9928 1.9928 2.6205 2.6205 3.2080 3.2080 7.7796 7.7796 8.4714 8.4714 9.3224 9.3224 9.3485 9.3485 k = 0.5000 0.5000 0.1286 ( 7768 PWs) bands (ev): -15.7741 -15.7741 -7.1596 -7.1596 -4.6895 -4.6895 -3.4432 -3.4432 -3.0793 -3.0793 1.9731 1.9731 2.6046 2.6046 3.1599 3.1599 7.8464 7.8464 8.5625 8.5625 9.3444 9.3444 9.3715 9.3715 k = 0.5000 0.5000 0.1429 ( 7776 PWs) bands (ev): -15.7732 -15.7732 -7.1561 -7.1561 -4.6896 -4.6896 -3.4379 -3.4379 -3.0898 -3.0898 1.9517 1.9517 2.5873 2.5873 3.1091 3.1091 7.9202 7.9202 8.6608 8.6608 9.3689 9.3689 9.3972 9.3972 k = 0.5000 0.5000 0.1571 ( 7772 PWs) bands (ev): -15.7722 -15.7722 -7.1523 -7.1523 -4.6897 -4.6897 -3.4322 -3.4322 -3.1010 -3.1010 1.9287 1.9287 2.5687 2.5687 3.0561 3.0561 8.0010 8.0010 8.7653 8.7653 9.3959 9.3959 9.4256 9.4256 k = 0.5000 0.5000 0.1714 ( 7772 PWs) bands (ev): -15.7711 -15.7711 -7.1483 -7.1483 -4.6899 -4.6899 -3.4262 -3.4262 -3.1126 -3.1126 1.9042 1.9042 2.5492 2.5492 3.0017 3.0017 8.0884 8.0884 8.8752 8.8752 9.4254 9.4254 9.4569 9.4569 k = 0.5000 0.5000 0.1857 ( 7772 PWs) bands (ev): -15.7700 -15.7700 -7.1441 -7.1441 -4.6901 -4.6901 -3.4198 -3.4198 -3.1247 -3.1247 1.8785 1.8785 2.5287 2.5287 2.9464 2.9464 8.1821 8.1821 8.9895 8.9895 9.4575 9.4575 9.4910 9.4910 k = 0.5000 0.5000 0.2000 ( 7760 PWs) bands (ev): -15.7688 -15.7688 -7.1397 -7.1397 -4.6904 -4.6904 -3.4131 -3.4131 -3.1371 -3.1371 1.8518 1.8518 2.5076 2.5076 2.8907 2.8907 8.2819 8.2819 9.1071 9.1071 9.4921 9.4921 9.5282 9.5282 k = 0.5000 0.5000 0.2143 ( 7760 PWs) bands (ev): -15.7676 -15.7676 -7.1351 -7.1351 -4.6908 -4.6908 -3.4062 -3.4062 -3.1496 -3.1496 1.8243 1.8243 2.4859 2.4859 2.8351 2.8351 8.3873 8.3873 9.2268 9.2268 9.5292 9.5292 9.5687 9.5687 k = 0.5000 0.5000 0.2286 ( 7760 PWs) bands (ev): -15.7664 -15.7664 -7.1305 -7.1305 -4.6913 -4.6913 -3.3991 -3.3991 -3.1621 -3.1621 1.7962 1.7962 2.4639 2.4639 2.7801 2.7801 8.4981 8.4981 9.3471 9.3471 9.5687 9.5687 9.6133 9.6133 k = 0.5000 0.5000 0.2429 ( 7764 PWs) bands (ev): -15.7652 -15.7652 -7.1257 -7.1257 -4.6919 -4.6919 -3.3919 -3.3919 -3.1746 -3.1746 1.7678 1.7678 2.4417 2.4417 2.7261 2.7261 8.6136 8.6136 9.4653 9.4653 9.6108 9.6108 9.6637 9.6637 k = 0.5000 0.5000 0.2571 ( 7760 PWs) bands (ev): -15.7640 -15.7640 -7.1210 -7.1210 -4.6926 -4.6926 -3.3846 -3.3846 -3.1869 -3.1869 1.7392 1.7392 2.4195 2.4195 2.6735 2.6735 8.7336 8.7336 9.5763 9.5763 9.6554 9.6554 9.7242 9.7242 k = 0.5000 0.5000 0.2714 ( 7772 PWs) bands (ev): -15.7627 -15.7627 -7.1162 -7.1162 -4.6934 -4.6934 -3.3773 -3.3773 -3.1990 -3.1990 1.7106 1.7106 2.3976 2.3976 2.6226 2.6226 8.8574 8.8574 9.6710 9.6710 9.7026 9.7026 9.8030 9.8030 k = 0.5000 0.5000 0.2857 ( 7780 PWs) bands (ev): -15.7615 -15.7615 -7.1115 -7.1115 -4.6943 -4.6943 -3.3700 -3.3700 -3.2107 -3.2107 1.6824 1.6824 2.3760 2.3760 2.5736 2.5736 8.9843 8.9843 9.7459 9.7459 9.7524 9.7524 9.9027 9.9027 k = 0.5000 0.5000 0.3000 ( 7764 PWs) bands (ev): -15.7603 -15.7603 -7.1069 -7.1069 -4.6952 -4.6952 -3.3629 -3.3629 -3.2219 -3.2219 1.6548 1.6548 2.3549 2.3549 2.5268 2.5268 9.1135 9.1135 9.8050 9.8050 9.8099 9.8099 10.0134 10.0134 k = 0.5000 0.5000 0.3143 ( 7772 PWs) bands (ev): -15.7592 -15.7592 -7.1024 -7.1024 -4.6962 -4.6962 -3.3559 -3.3559 -3.2326 -3.2326 1.6279 1.6279 2.3345 2.3345 2.4825 2.4825 9.2442 9.2442 9.8604 9.8604 9.8704 9.8704 10.1267 10.1267 k = 0.5000 0.5000 0.3286 ( 7772 PWs) bands (ev): -15.7580 -15.7580 -7.0980 -7.0980 -4.6972 -4.6972 -3.3491 -3.3491 -3.2427 -3.2427 1.6020 1.6020 2.3150 2.3150 2.4408 2.4408 9.3749 9.3749 9.9192 9.9192 9.9307 9.9307 10.2384 10.2384 k = 0.5000 0.5000 0.3429 ( 7756 PWs) bands (ev): -15.7570 -15.7570 -7.0939 -7.0939 -4.6983 -4.6983 -3.3426 -3.3426 -3.2522 -3.2522 1.5772 1.5772 2.2965 2.2965 2.4019 2.4019 9.5043 9.5043 9.9817 9.9817 9.9918 9.9918 10.3464 10.3464 k = 0.5000 0.5000 0.3571 ( 7772 PWs) bands (ev): -15.7560 -15.7560 -7.0899 -7.0899 -4.6994 -4.6994 -3.3365 -3.3365 -3.2610 -3.2610 1.5539 1.5539 2.2791 2.2791 2.3660 2.3660 9.6302 9.6302 10.0487 10.0487 10.0543 10.0543 10.4491 10.4491 k = 0.5000 0.5000 0.3714 ( 7756 PWs) bands (ev): -15.7550 -15.7550 -7.0863 -7.0863 -4.7004 -4.7004 -3.3308 -3.3308 -3.2690 -3.2690 1.5322 1.5322 2.2629 2.2629 2.3331 2.3331 9.7501 9.7501 10.1184 10.1184 10.1212 10.1212 10.5450 10.5450 k = 0.5000 0.5000 0.3857 ( 7756 PWs) bands (ev): -15.7542 -15.7542 -7.0829 -7.0829 -4.7015 -4.7015 -3.3255 -3.3255 -3.2763 -3.2763 1.5123 1.5123 2.2481 2.2481 2.3035 2.3035 9.8612 9.8612 10.1840 10.1840 10.2002 10.2002 10.6328 10.6328 k = 0.5000 0.5000 0.4000 ( 7764 PWs) bands (ev): -15.7534 -15.7534 -7.0799 -7.0799 -4.7024 -4.7024 -3.3207 -3.3207 -3.2828 -3.2828 1.4943 1.4943 2.2348 2.2348 2.2771 2.2771 9.9609 9.9609 10.2513 10.2513 10.2857 10.2857 10.7110 10.7110 k = 0.5000 0.5000 0.4143 ( 7732 PWs) bands (ev): -15.7527 -15.7527 -7.0772 -7.0772 -4.7033 -4.7033 -3.3164 -3.3164 -3.2884 -3.2884 1.4783 1.4783 2.2231 2.2231 2.2541 2.2541 10.0482 10.0482 10.3201 10.3201 10.3760 10.3760 10.7776 10.7776 k = 0.5000 0.5000 0.4286 ( 7724 PWs) bands (ev): -15.7521 -15.7521 -7.0748 -7.0748 -4.7041 -4.7041 -3.3128 -3.3128 -3.2932 -3.2932 1.4646 1.4646 2.2131 2.2131 2.2345 2.2345 10.1231 10.1231 10.3902 10.3902 10.4673 10.4673 10.8298 10.8298 k = 0.5000 0.5000 0.4429 ( 7724 PWs) bands (ev): -15.7516 -15.7516 -7.0729 -7.0729 -4.7048 -4.7048 -3.3097 -3.3097 -3.2971 -3.2971 1.4533 1.4533 2.2047 2.2047 2.2185 2.2185 10.1863 10.1863 10.4613 10.4613 10.5544 10.5544 10.8630 10.8630 k = 0.5000 0.5000 0.4571 ( 7724 PWs) bands (ev): -15.7513 -15.7513 -7.0714 -7.0714 -4.7053 -4.7053 -3.3073 -3.3073 -3.3002 -3.3002 1.4443 1.4443 2.1982 2.1982 2.2059 2.2059 10.2378 10.2378 10.5331 10.5331 10.6320 10.6320 10.8710 10.8710 k = 0.5000 0.5000 0.4714 ( 7736 PWs) bands (ev): -15.7510 -15.7510 -7.0703 -7.0703 -4.7057 -4.7057 -3.3056 -3.3056 -3.3024 -3.3024 1.4379 1.4379 2.1935 2.1935 2.1969 2.1969 10.2766 10.2766 10.6049 10.6049 10.6944 10.6944 10.8497 10.8497 k = 0.5000 0.5000 0.4857 ( 7760 PWs) bands (ev): -15.7508 -15.7508 -7.0696 -7.0696 -4.7060 -4.7060 -3.3045 -3.3045 -3.3037 -3.3037 1.4340 1.4340 2.1907 2.1907 2.1915 2.1915 10.3010 10.3010 10.6755 10.6755 10.7358 10.7358 10.8042 10.8042 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -15.7508 -15.7508 -7.0694 -7.0694 -4.7060 -4.7060 -3.3042 -3.3042 -3.3042 -3.3042 1.4327 1.4327 2.1897 2.1897 2.1897 2.1897 10.3093 10.3093 10.7363 10.7363 10.7505 10.7505 10.7505 10.7505 Writing output data file CsI.save init_run : 1.07s CPU 0.69s WALL ( 1 calls) electrons : 266.64s CPU 188.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.18s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 266.64s CPU 188.96s WALL ( 1 calls) v_of_rho : 0.01s 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 : 0.52s CPU 0.28s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 269 calls) cegterg : 244.74s CPU 176.30s WALL ( 577 calls) Called by sum_band: Called by *egterg: h_psi : 146.64s CPU 95.15s WALL ( 9247 calls) s_psi : 2.23s CPU 1.45s WALL ( 9247 calls) g_psi : 0.18s CPU 0.12s WALL ( 8401 calls) cdiaghg : 92.98s CPU 74.46s WALL ( 8670 calls) cegterg:over : 8.17s CPU 5.83s WALL ( 8401 calls) cegterg:upda : 4.90s CPU 3.44s WALL ( 8401 calls) cegterg:last : 2.67s CPU 1.93s WALL ( 1387 calls) cdiaghg:chol : 3.84s CPU 3.10s WALL ( 8670 calls) cdiaghg:inve : 0.64s CPU 0.68s WALL ( 8670 calls) cdiaghg:para : 7.32s CPU 6.14s WALL ( 17340 calls) Called by h_psi: h_psi:vloc : 135.65s CPU 87.81s WALL ( 9247 calls) h_psi:vnl : 10.87s CPU 7.26s WALL ( 9247 calls) add_vuspsi : 6.34s CPU 4.11s WALL ( 9247 calls) General routines calbec : 4.50s CPU 3.11s WALL ( 9247 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 132.67s CPU 85.90s WALL ( 392728 calls) davcio : 0.23s CPU 0.31s WALL ( 538 calls) Parallel routines fft_scatter : 95.33s CPU 64.41s WALL ( 392743 calls) PWSCF : 4m47.13s CPU 3m37.82s WALL This run was terminated on: 4: 2:15 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=