[lammps-users] Elastic Modulus Calculation


I am trying to compute elastic constant for RDX crystal. All the inputs are attached herewith.
I am facing the problem with ‘variable up’ in the file init.mod.

The variation in up affects the value of elastic constants a lot. Not able to understand why this is happening. As the comment in init.mod says that several values of variable up needs to be tried so that the result does not depend on it.

Can someone help me please?

Thanks in advance
Best Regards,
– Poonam

disp.mod (3.69 KB)

in.elastic (8.28 KB)

ffield.reax (12.4 KB)

param.qeq (96 Bytes)

init.mod (1.29 KB)

potential.mod (475 Bytes)

rdxcrystal_1 (6.32 KB)