Dear Lammps users,

I am trying to calculate the elastic modulus for rdx using lammps. And I am using the example script which is provided in the example section of lammps.

I am encountering a few problems in the calculation of elastic modulus.

The problem is I am a factor of 3 off in the values of C11, C22 and C33.

Based on the schedule and output I do not find any problems as the energy values and temperatures all converge to a proper value. I am using a perturbation of 1% in any direction to calculate the stress and strain values, which is same as that in the schedule given in lammps.

I am attaching the scripts I am using for calculating the elastic modulus.

Thanks,

property.mod (372 Bytes)

pot.mod (95 Bytes)

init.mod (1.54 KB)

in.elastic (6.54 KB)

equlli_2.mod (537 Bytes)

equlli_1.mod (359 Bytes)

displace.mod (3.3 KB)

constant.mod (1.63 KB)