I’m trying to measure a grain boundary energy (GBE) and a surface energy (SE) of ZnO.
With the proper structure built I’m running an equilibration at npt condition (Nose-Hoover thermostat). Then switching to another equilibration at nvt (also Nose-Hoover thermostat) for the last part to try to correct some periodic energy oscillations. At first, we thought were associated only with volume oscillation, but even with a fixed volume it is the potential energy that oscillated at a similar amplitude.
Does someone have any suggestions or contributions to understand and avoid these periodic energy oscillations? Some ideas we had were to choose another thermostat for the 2nd equilibration.