Dear all,
I am sorry for writing a long mail but i could not make it short.
I have to convert one of my EAM potential (for single element) from xmd format to lammps format. As read from the manual it should be in Funcfl format in lammps.
In xmd the potential table is in the following format
pair potential (in ev)
density term (in units same as rho)
embedding term (in ev)
when I converted the potential from xmd format to lammps there are no problems with the density term and embedding term as they are tabulated in similar way in both formats. But I could not able to convert pair term appropriately.
what i have done is the following.
i have this table
r(in A)------------pair interaction(in ev)
r1--------phi1
r2--------phi2
r3--------phi3 etc
- convert ‘r’ from angstrom to bohr and ‘phi’ from ev to hatree using appropriate conversion factors
2)multiply r (bohr) with phi (hatree)
3)take square root of this product which would give me the required value i.e Z® where Z has units of sqrt(hartree*bohr).
4)now my table should look like
r(in A)------------Z(in hartree)
r1--------z1
r2--------z2
r3--------z3 etc
but this did not give me correct answer as I was trying to reconstruct an Fe potntial given along with the code, so as to understand the format. I am doing something wrong. Please tell me where i am going wrong.
and lastly the table should be
1)embedding function F(rho)
2)effective charge function Z®
3)density function rho
I think this order should be maintained in the table but for the potential Fe_mm.eam.fs the format is like this
1)embedding function F(rho)
2)density function rho
3)effective charge function Z®
i may be wrong but this is what i observed. Can it be so?