MD energy conservation: improved algorithms?
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MD energy conservation: improved algorithms?
MD energy conservation can be improved by using tighter electronic convergence, projection in reciprocal space, and reducing the time step. Very recently however, I found out that upgrading to Vasp 5.2 gives significantly better MD energy conservation (for SMASS=-3) without having to use much more computing time.
And so my question is: how exactly did the molecular dynamics algorithms change from Vasp 4.6 to 5.2? Thanks in advance.
And so my question is: how exactly did the molecular dynamics algorithms change from Vasp 4.6 to 5.2? Thanks in advance.
Last edited by protonic on Wed Jun 08, 2011 6:27 pm, edited 1 time in total.
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Re: MD energy conservation: improved algorithms?
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.
Best wishes,
VASP