FS Potential

[cassiec]

Dear everyone :
I want to use the FS potential not EAM potential,what should Ido.who
would like show me a example that you have used the FS potential in
QC.
Thanks .

[Ron Miller]

You can use any potential that is in "setfl" or "funcfl" format used
by LAMMPS. There are a whole pile of them here:
http://www.ctcms.nist.gov/potentials/index.html

and you can generate your own using the utility program "dynpots.f"
included with the QC distribution (see details in the QC_v1.4/
Potentials/FortranSource directory)

rm

[陈晓韦]

I use the http://www.ctcms.nist.gov/potentials/Download/Cu-ATVF/Cu.eam.fs replace the cu_fbd3.fcn,and renameCu.eam.fs to cu_fbd3.fcn the the error occured:

 ERROR: Corrupted potential file. Possibly an incorrect file format
           (funcfl vs. setfl) was specified in the 'cons' statement
           in the input file (subroutine ReadPoten).

Thanks

[陈晓韦]

I use the http://www.ctcms.nist.gov/potentials/Download/Cu-ATVF/Cu.eam.fs replace the cu_fbd3.fcn,and renameCu.eam.fs to cu_fbd3.fcn the the error occured:

 ERROR: Corrupted potential file. Possibly an incorrect file format
           (funcfl vs. setfl) was specified in the 'cons' statement
           in the input file (subroutine ReadPoten).

the 'cons ' command is :cons,func,2,../../Potentials/ni_fbd3,../../Potentials/cu_fbd3

Thanks

At 2012-05-09 04:40:16,"Ron Miller" <rmi...@mae.carleton.ca

> wrote:
>You can use any potential that is in "setfl" or "funcfl" format used
>by LAMMPS.  There are a whole pile of them here:
>http://www.ctcms.nist.gov/potentials/index.html

[cassiec]