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.
MD energy conservation: improved algorithms?
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protonic
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MD energy conservation: improved algorithms?
Last edited by protonic on Wed Jun 08, 2011 6:27 pm, edited 1 time in total.
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support_vasp
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Re: MD energy conservation: improved algorithms?
Hi,
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