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energy drift magnitude in ab initio molecular dynamics

Posted: Sun Jul 24, 2005 2:46 pm
by fra
Dear Vasp users,
I'm performing molecular dynamics simulations with 96 lead atoms in hcp structure. My timestep (POTIM) is equal to 2.0 fs and I sample the Brillouin zone by 1 kpoint centered at the gamma point. First I perform 2000 steps in which I scale the particle velocities every 2 time-steps (SMASS=-1) then I keep constant the total energy for others 2000 time_steps (SMASS=-3). The problem
is that during the energy conservation run I observe a energy drift around 25meV/atom that seems too big to me since I'm used to use classical molecular dynamics methods. Is it normal an energy drift of this magnitude in ab initio molecular dynamics? Shall I try to reduce it choosing more kpoints or a bigger timestep (also if the computer time will increase in a dramatical way...)

Re: energy drift magnitude in ab initio molecular dynamics

Posted: Wed Sep 11, 2024 1:25 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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