Hi Tobias,
I once received namelist.txt file from Dr. Baskes along with his latest FORTRAN code. I think Greg Wagner used the same code to link it with lammps. The file describes about parameters and variables used in the code. The param.txt was created a long time back by me when I was trying to get MEAM working. I hope these help you.
Regards,
Rutuparna
namelist.txt (17 KB)
param.txt (519 Bytes)
Hello Rutuparna,
The param.txt was created a long time back by me when I was trying to
get MEAM working.
Hmm, that looks similar to my attempts, but doesn't work either. A bcc Fe
single crystal initialized at 3K in a nve ensembe heats up to >1000K, so the
bcc phase is not stable. (it is, if i use the potential provided with lammps;
where is the from btw?). Did you succeed in trying to get MEAM working?
Most of the values of your param.txt (e.g t0..t3, b0..b3) are the same
as in the
paper i mentioned, but the alpha in the same as the value proveded with
lammps. If i calculate alpha=rsqrt((9*B*Omega)/E_c) from the constants in the
paper, i get a different value.
Regards,
Tobias
Please send your Qs to Greg Wagner (gjwagne at sandia.gov).
He is the expert on all things MEAM. The params should
be the same as in Mike Baskes original Fortran since
Greg worked from that. If you have enhanced doc files
we should include, please send them to me.
Steve