MgOPhononSED.inp

'MgO'      'RDX'                    ! Model
'MgOtest_super'                ! output file header
8                            ! # of unit cells
8                            ! # of k-vectors to do the calculation on (1 = Gamma point only)
192     24                          ! # of eigvectors to do the calculation
'/Users/dan/MgO2ns_2x2x2.trg'         MgO40ns_1x1x1.trg'     ! velocities data file or GULP trajectory file
'/Users/dan/eigMgO_2x2x2_2x2x2.eig'                   ! GULP eigenvectors data file
.t.                      !use e^(k dot r_i) with eigenvector represenation ("C-type"). False -> use k dot l_b ("D-type")
'MgO.xyz'                'example_coords.dat'     ! LAMMPS coordinates file
.t.                      ! Supercell eigenvectors?
10000                    ! # of timesteps to read in
.02                      ! timestep (ps)
.f.                      ! Read entire file until end?
10000                    ! N points to output in (smoothed) spectra
.f.                      ! time domain method, output autocorrelation function of KE
.t.                      ! GULP trajectory file
.f.                      ! Q Espresso input (.vel)
1000                     ! number of timesteps to output in correlation function