HfS2PhononSED.inp

'RDX'                    ! Model
'RDXtest'                ! output file header
1                        ! # of unit cells
1                        ! # of k-vectors to do the calculation on (1 = Gamma point only)\
200                      ! # of eigvectors to do the calculation
'HfS2.vel                ! '/Users/dan/MgO2ns_2x2x2.trg'         MgO40ns_1x1x1.trg'     ! velocities data file or GULP trajectory file
''                       ! GULP eigenvectors data file
.f.                      !use e^(k dot r_i) with eigenvector representation ("C-type"). False -> use k dot l_b ("D-type")
''                       ! optional equilibrium coordinates file, otherwise, it reads equilibrium coordinates from GULP
.f.                      ! Supercell eigenvectors?
1000                    ! # 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
.f.                      ! GULP trajectory file
.t.                      ! Q Espresso input (.vel)
1000                     ! number of timesteps to output in correlation function