I want to use EAM/alloy potential in pair style hybrid. Since the units in my simulation will be real, so I need to change the units of a given EAM/alloy potential file to real. After looking through the online manual, I could find the units for most of the parameters in a potential file and changed them to real units accordingly. However, there were no clear information on the units of density function(rho) and drho. I have tried to run a simple simulation with the edited potential while keeping rho and drho unchanged. However, It didn’t give the same result as the original potential… I think I need to edit density function(rho) and drho as well. So I’m wondering if anyone knows the units for those variables?
I want to use EAM/alloy potential in pair style hybrid. Since the units in
my simulation will be real, so I need to change the units of a given
EAM/alloy potential file to real. After looking through the online manual, I
could find the units for most of the parameters in a potential file and
changed them to real units accordingly. However, there were no clear
information on the units of density function(rho) and drho. I have tried to
run a simple simulation with the edited potential while keeping rho and drho
unchanged. However, It didn't give the same result as the original
potential... I think I need to edit density function(rho) and drho as well.
So I'm wondering if anyone knows the units for those variables?
what other potentials are you using in your hybrid pair style?
wouldn't it be easier to convert those to metal units?
The other potential I was thinking about is reax/c. I think it might be
harder to convert reax/c to metal units?
i think it is going to be a *very* bad idea to simulate such a system,
as both, EAM and ReaxFF will be *completely* blind with respect to
each other. you will need to couple these with a pair-wise additive
potential, but then EAM won't be able to include the contributions to
the embedding function from the ReaxFF part and conversely, ReaxFF
will not be able to see any charges and polarization of the metal,
since there is no coulomb interaction between them and the part
treated with EAM will not be included in the charge equilibration.
in conclusion, it will be a seriously flawed simulation.