[lammps-users] Elastic coefficients of Poly crystals

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I’m new to lammps and I’m now working on a project to find the elastic coefficients using hydrostatic strain.

I found the example program ‘ELASTIC’ in lammps for Silicon.

I modified the program and potential as mentioned in it for my poly-atomic crystal.

But the values are not matching and it keeps deviating when the ${up} variable is changed.

Is there anything else other than pair potentials and structure file I have to modify for polyatomic species???

I’m getting wrong values for all poly-species I’ve tried.

Could someone please shed light on this. I’m just a beginner in lammps.

Thanks in advance.

2

Please do not post the same question to the forum and the mailing list at the same time. Mailing list e-mails will be archived in a dedicated sub-category of the forum automatically, BTW.

I have responded to your query in the forum.