If imdpotsteps is given in the parameter file, potentials in IMD format will be written. The prefix of these files is determined with the imdpot parameter.
The number of files depends on the potential model. After the optimization, potfit writes the names of all files it creates to stdout, e.g.:
IMD pair potential written to imdpot_phi.imd.pt IMD transfer function written to imdpot_rho.imd.pt IMD embedding function written to imdpot_F.imd.pt
A single file with the name
imdpot_phi.imd.pt
is created. It contains all pair potentials.
In addition to the pair potential there is the transfer function in
imdpot_rho.imd.pt
and the embedding function in
imdpot_F.imd.pt
All files from EAM will be created plus the dipole part in
imdpot_upot.imd.pt
and the quadrupole part in
imdpot_wpot.imd.pt
The electostatic interactions (including the non-electrostatic short-range part) are given by analytical potentials so far. A single file with the name
imdpot_charges.imd
is created. It contains all required parameters. The contents of this file have to be copied into the IMD parameter file.