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examples:potentials

Examples : Potentials

Tabulated potentials

A good starting point for any binary system potential would be the single element potentials and maybe a combination of both for the mixed potential.

Format 3

A sample format 3 potential file for a binary system for an EAM potential is available with or without the #G header line.

Format 4

A sample format 4 potential file for a binary system (EAM potential) is available here (with the #G header line).

Analytic potentials

Starting potentials for analytic potentials can be generated with the makeapot script.

There are several examples available for the different interactions:

Pair potentials

# atom types special features Link
1 none Example 1
2 global parameters Example 2
2 smooth cutoff Example 3
2 chemical potentials Example 4
2 fixed parameters Example 5
3 invariant potentials Example 6

EAM potentials

# atom types special features Link
1 global smooth cutoff Example 1
2 smooth cutoff Example 2
3 invariant potentials Example 3

ADP potentials

# atom types special features Link
1 Example 1
2 Example 2

Coulomb potentials

Coulomb potential for binary system: Download

Dipole potentials

Dipole potential for binary system: Download

MEAM potentials

# atom types special features Link
1 Example 1
2 Example 2

Stillinger-Weber potentials

# atom types special features Link
1 Example 1
2 Example 2
3 Example 3

Tersoff potentials

# atom types special features Link
1 Example 1
2 Example 2
3 Example 3
examples/potentials.txt · Last modified: 2018/09/19 17:50 by daniel