Dear LAMMPS users,
I was trying to modify code “create.f” (which comes with LAMMPS as a tool in EAM_database) to create EAM potential for hcp-bcc type binary alloy and I am finding it difficult to understand some part of the code.
I am aware that this code creates binary alloys EAM potential for fcc-fcc type and I was trying to modify that for my hcp-bcc type binary system.
I would be grateful if anyone could elaborate a little bit about below quarries:
- in create.f rc=sqrt(10.0)/2.0*alatmax
where alatmax=blat(i)
I want to make the cutoff radii of the pair potential and electron density function both to 7 A. So is it advisable to set rc=7.0
- In create.f code blat(ntypes)=sqrt(2.0)*re(ntypes)
and I believe this relation has come from the fcc lattice nn criteria because re(ntypes)=equilibrium spacing between nearest neighbour(nn)
For my case what relation should I use ??
- I am really unable to understand below few lines logically