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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

pair potentials

A single file with the name


is created. It contains all pair potentials.

EAM potentials

In addition to the pair potential there is the transfer function in


and the embedding function in


ADP potentials

All files from EAM will be created plus the dipole part in


and the quadrupole part in


Coulomb / Dipole

The electostatic interactions (including the non-electrostatic short-range part) are given by analytical potentials so far. A single file with the name


is created. It contains all required parameters. The contents of this file have to be copied into the IMD parameter file.

imd.txt ยท Last modified: 2013/03/01 09:52 by daniel