siliconPhononSED.inp

'silicon'              'RDX'   ! Model
'silicon_test'                 ! output file header
216                            ! # of unit cells
2                            ! # of k-vectors to do the calculation on (1 = Gamma point only)
20    20                           ! # of eigvectors to do the calculation
'/Users/dan/silicon_6x6x6.trg'         MgO40ns_1x1x1.trg'     ! LAMMPS velocities data file or GULP trajectory file
'/Users/dan/silicon_6x6x6_1k.eig'   silicon_test_unitcellrep_1_frequencies.dat eig_silicon_1x1x1_3kpoints.eig'                              ! GULP eigenvectors data file
.f.                      ! use e^(k dot r_i) with eigenvector representation ("C-type"). False -> use k dot l_b ("D-type")
''                       'example_coords.dat'     ! LAMMPS coordinates file
.t.                      ! Supercell eigenvectors?
5000                   ! # of timesteps to read in
.02                      ! timestep (ps)
.f.                      ! Read entire file until end? (count timesteps)
10000                    ! N points to output in (smoothed) spectra
.f.                      ! time domain method, output autocorrelation function of KE
.t.                      ! GULP trajectory file
1000                     ! number of timesteps to output in correlation function