Examples using EAM potentials

The examples in eam-NiAl use EAM parameters by Voter and Chen for NiAl alloys and perform genericl MD simulations.

Table 1. The files listed in eam-NiAl package.

filename	class	comment
eam-NiAl-run.pl	script	A perl script to run the test.
EAMPOT.NiAl	potential	Contains the parameters for EAM NiAl-potential. Format implemented by R. Hennig. Possible problems with mapping species indices.
EAMPOT.NiAl.xml	potential	Contains the parameters for EAM NiAl-potential.Recommended.
Ni3Al.xml	particleset	Contains an input configuration to construct fcc structure with a cubic lattice. Uses `attrib`'s to add particle attributes.
Ni3Al.group.xml	particleset	Contains an input configuration to construct fcc structure with a cubic lattice. This is equivalent to Ni3Al.xml. Uses `group` and `atom` to add particle attributes.
evn-eam.xml	ohmmsapp	A main xml file to perform constant energy, volume and number simulation.
tvn-eam.xml	ohmmsapp	A main xml file to perform constant temperature, volume and number simulation.

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Copyright © 2004 Jeongnim Kim.