[lammps-users] A problem with Mo FS potential calculation using Lammps

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1

Dear All,

I could not reproduce the cohesive energy of Mo using the Finnis-Sinclair potential file posted on the website of

[http://www.ctcms.nist.gov/potentials](http://www.ctcms.nist.gov/potentials)

I contacted the author of that potential and was told that potential worked fine using the Lammps version (May 21 2008). 

My current Lammps was downloaded and compiled on May 19 2009.

So my questions are:
1. Are there any problems with my attached input file?
2. Are there any changes since May 2008 for the eam/alloy part?

Thanks !
Guofeng

Attached input file:

Input file:

 # bcc bulk crystal

units          metal
boundary       p p p
atom_style     atomic
lattice        bcc 3.1472
region         bulk block 0 5 0 5 0 5

create_box     2 bulk
create_atoms   

1 box
pair_style     eam/alloy

pair_coeff     * * Mo.mod1.fs Mo Mo

minimize       1.0e-10 1.0e-12 10000 100000

> clear
2

Script looks fine. See the bug page for changes in May.
lammps.sandia.gov/bug.html

Steve

3

I see you meant May 08 to May 09 - you'd have to scan several
bug pages. I can't recall any changes to eam/alloy of this nature.
The minimizer has changed several times though. I would get
the other person's input script and run it.

Steve