Hi all,

I want to constuct a new potential file now. The functions of pair-potential (V), embedding energy (F) and electron density (rou) have been gotten. Beyond that, the physcial parameters also have been found. I have read some papers, but still don’t know how to calculate the parameters of functions. Can you tell me how to do it?

Cheers,

Yongning

Hi all,

I want to constuct a new potential file now. The functions of pair-potential

potential file for what potential?

(V), embedding energy (F) and electron density (rou) have been gotten.

Beyond that, the physcial parameters also have been found. I have read some

papers, but still don't know how to calculate the parameters of functions.

what parameters of what functions?

Can you tell me how to do it?

no. not with so extremely vague statements.

axel.

Hi Axel

Sorry, my mistake. It is EAM potential. the functions of potential were shown here. I have found thenthysical parameters, like lattice constant,

elastic constants, bulk modulus and so on. Can you tell me which way can help me to calculate the parameters of functions?

Cheers,

Yongning

Hi Axel

Sorry, my mistake. It is EAM potential. the functions of potential were shown here. I have found thenthysical parameters, like lattice constant,

elastic constants, bulk modulus and so on. Can you tell me which way can help me to calculate the parameters of functions?

I don’t fully understand what you are asking, but the format of the various styles of EAM potential files supported by lammps are described in detail in the documentation.

http://lammps.sandia.gov/doc/pair_eam.html

If i were you, I’d also first search if your desired potential already exists at on of the listed repositories.

If I misunderstood your question, please reformulate and provide more specific explanations.

Axel

thanks, I have checked it ,and don’t find the potential which I need. The key point of my question is how to constuct (or fit) a new EAM potential file, and how to calculate the parameters of functions by using physical properties.

Cheers,

Yongning

thanks, I have checked it ,and don’t find the potential which I need. The key point of my question is how to constuct (or fit) a new EAM potential file, and how to calculate the parameters of functions by using physical properties.

You have to look at the original literature on the potential type and papers describing how other potentials were parameterized for that.

This is not really a lammps issue.

Ok, thanks for your help. Maybe, I should deeply read them.

Cheers,

Yongning