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imd

IMD


If imdpotsteps is given in the [[parameters|parameter file]], potentials in [[http://imd.itap.physik.uni-stuttgart.de/|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

imdpot_phi.imd.pt

is created. It contains all pair potentials.

EAM 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

ADP potentials

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

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

imdpot_charges.imd

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