I am trying to validate shape memory effect in NITINOL alloy using DFT calculations in Quantumwise. I started from Semi-empirical calculation, structure optimization, elastic constant calculation, molecular dynamics with NPT ensemble for reducing temperature to 10K, and then again elastic constants calculation for validation of any change in the structure.

Problem is coming after molecular dynamics, i.e. NPT ensemble. I have done it using molecular dynamics in LAMMPS and it is working fine.

I don't know what is the problem here in quantumwise?