I have a VASP MD simulation of a 2x2x1 supercell of Al2O3 totaling 120 atoms. The supercell was initially relaxed and then run for 1500 time steps (0.1 fs time step, 1e-7 EDIFF) in the NVE ensemble (MDALGO=1, ANDERSEN_PROB=0). Velocities were initialized to 500 K (TEBEG=500). As a sanity check, I ran the same MD simulation with TEBEG=0 and the energy does remain constant. I'm struggling to understand why there is an initial jump in the energy. My intuition is that the energy should be more or less constant as in classical MD. Is there a reason for this?
As long as I know about the HD analysis. The first jump doesn't matter. I think your curve remains stable throghout.
Hi Giacomo, yes I also ran NVE with MDALGO=0 and SMASS=-3. The results were essentially identical. I have a continued simulation running now. It remain consistent to 3000 steps so far. I'll try a longer time step and lower temp as you suggest.
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