I am trying to do the surface reconstruction (dimerization) of a thin
membrane of Si. I am using the Tersoff potential.
I implemented the protocol that I used in LAMMPS to do this (succesfully)
with the same potential, but I cannot reconstruct the surface with GPUMD
May be someone could help me?
ensemble nvt_ber T T 0.01
ensemble npt_ber T T 0.01 0 0 0 0.0005