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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.

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