Query on MEAM

Hi there,
I have obtained the attached MEAM potential file from Prof. Lee (developer of TiN potential MEAM). I tested it in the first instance to model titanium but it isn’t working well on either of the following Ti Structure.

I enquired with Prof. Lee, he said that he hasn’t checked the functionality on LAMMPS but on his code the potential works well. Could you please suggest once again based on the past experience what is likely to be the source of error here?

  1. lattice fcc 3.64 origin 1e-9 1e-9 1e-9 orient x -1 1 0 orient y 0 0 1 orient z 1 1 0

create_atoms 2 region workpiece

  1. lattice hcp 2.92

create_atoms 2 region workpiece

  1. lattice custom 1 a1 2.92 0.0 0.0 a2 0.0 2.92 0.0 a3 0.0 0.0 4.7 origin 1e-9 1e-9 1e-9 orient x -1 1 0 orient y 0 0 1 orient z 1 1 0 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.8333 0.5 basis 0.0 0.333 0.5

create_atoms 2 region workpiece basis 1 2 basis 2 2 basis 3 2 basis 4 2

Regards,

Saurav

library.meam (665 Bytes)

TiN-para.meam (759 Bytes)

Hi there,
I have obtained the attached MEAM potential file from Prof. Lee (developer
of TiN potential MEAM). I tested it in the first instance to model titanium
but it isn't working well on either of the following Ti Structure.

I enquired with Prof. Lee, he said that he hasn't checked the functionality
on LAMMPS but on his code the potential works well. Could you please suggest
once again based on the past experience what is likely to be the source of
error here?

like with your previous inquiry, you are asking people to debug
something that requires the extremely slim chance that somebody has
tried to set up the exact same thing.

are you sure you picked the right e-mail address and didn't want to
send those e-mails to [email protected]... instead??

axel.

Have you verifiied that your lattice and create_atoms command indeed
created the lattice you expect, e.g. by looking at a dump file. If you
create a small system with a perfect crystal, and run 0 steps, you
should get an energy which you can compare to the known value
for that potential. If they don’t match then you should be able to
figure out why, especially if you have another code that gives the right
answer.

Steve