Output files

File name	Generating keyword	Brief description	Output mode
thermo.out	dump_thermo	Global thermodynamic quantities	Append
movie.xyz	dump_position	Trajectory (atomic positions, velocities etc)	Append
restart.xyz	dump_restart	The restart file	Overwrite
dump.xyz	dump_exyz	Atomistic positions, velocities and forces.	Append
observer.xyz	dump_observer	Atomistic positions, velocities and forces as evaluated with observing potentials.	Append
observer.out	dump_observer	Thermodynamic quantities evaluated with observing potentials.	Append
active.xyz	active	Structures selected through active learning.	Append
active.out	active	Simulation time and uncertainty during active learning.	Append
dipole.out	dump_dipole	Predicted dipole.	Append
polarizability.out	dump_polarizability	Predicted polarizability.	Append
velocity.out	dump_velocity	Contains the atomic velocities	Append
force.out	dump_force	Contains the atomic forces	Append
compute.out	compute	Time and space (group) averaged quantities	Append
hac.out	compute_hac	Thermal conductivity data from the EMD method	Append
kappa.out	compute_hnemd	Thermal conductivity data from the HNEMD method	Append
shc.out	compute_shc	Spectral heat current (SHC) data	Append
heatmode.out	compute_gkma	Modal heat current data from GKMA method	Append
kappamode.out	compute_hnema	Modal thermal conductivity data from HNEMA method	Append
dos.out, mvac.out	compute_dos	Phonon density of states (PDOS) data	Append
sdc.out	compute_sdc	Self-diffusion coefficient (SDC) data	Append
msd.out	compute_msd	Mean-square displacement (MSD) data	Append
cohesive.out	compute_cohesive	Cohesive energy curve	Overwrite
D.out	compute_phonon	Dynamical matrices \(D(\boldsymbol{k})\) for the input k points	Overwrite
omega2.out	compute_phonon	Phonon frequency squared \(\omega^2(\boldsymbol{k})\) for the input \(\boldsymbol{k}\)-points	Overwrite
viscosity_out	compute_viscosity	Viscosity and stress auto-correlation function	Append
onsager.out	compute_hnemdec	Onsager coefficients	Append
rdf.out	compute_rdf	Radial distribution function (RDF)	Append
adf.out	compute_adf	Angular distribution function (ADF)	Append
angular_rdf.out	compute_angular_rdf	Angular-dependent radial distribution function (ARDF)	Append
mcmd.out	mc	Acceptance ratio and species concentrations	Append
lsqt_dos.out	compute_lsqt	Electronic density of states	Append
lsqt_velocity.out	compute_lsqt	Electron group velocity	Append
lsqt_sigma.out	compute_lsqt	Electrical conductivity	Append

Contents