I am using EAM potential for nano-porous Au model, but I want to use the Daw & Baske Eam, Physical Review B, 1984. 29(12): p. 6443-6453. but I have search the web http://www.ctcms.nist.gov/potentials, http://cst-www.nrl.navy.mil/ccm6/ap , http://enpub.fulton.asu.edu/cms/potentials/main/main.htm as prescribed by Lammps doc. but I am not getting this potential, please suggest me the way from where can I get this in lammps format? or the source where from we get this values after that we have to prepare this file manually, is this the way to use any potential ? Your opinion please.
I havent read the papper Daw & Baske Eam, Physical Review B, 1984. 29(12): p. 6443-6453, and aint gonna do it (cause im a lazy person) . Usually all you need to reproduce a potential are the functional forms and the coefficients parameters.
For the EAM potential if i recall correctly you have a Pair interaction, an embedding function, and an electron density. Usually that information its specified on the publication . Once you have these paramters then you can use the eam_generate script that is located in the lammps distribution “tools” folder .
I dont remember the format LAMMPS Use for the setfl tables and the EAM interaction. I belive its based on the DYNAMO MD PROGRAM : http://enpub.fulton.asu.edu/cms/potentials/submain/format.htm , but im sure Steve knows more about it than I… (since I wasnt even born yet)
BONUS: A potential from 1984 its kinda of OLD . Im sure there must be more new/recent optimised potentials for same material
BONUS: There is not a straight way to develop a potential . each person use its own proposed functional forms , and the potentials are fitted to different parameters. It does required an experience. And usually potential are not Tranferiable …
The DYNAMO format, which LAMMPS uses, is the Daw and Baskes
format for their original EAM code: DYNAMO. The pair eam doc
page lists some web sites which archive EAM potetentials.