[lammps-users] Elastic coefficients of Poly crystals

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.

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