[Pw_forum] Re: masses in vc-relax calculations (Jess Kondor)

cesards at msi.umn.edu cesards at msi.umn.edu
Fri Mar 2 09:31:25 CET 2007

Hi Jess,

Using the same masses for all atomic species in vc-relax will usually
speed up calculations, and results will be still correct. The mass value
deos not matter, provided it is consistent with cell mass (wmass) and time
step. Consistent values will produce stable oscilations in vc-md and cell
frequencies will be in the same range as atomic ones.


Cesar R.S. da Silva

>  Dear all,
>    If I  will put all atomic masses equal to 1 for all atomic species in
> the
> system,   will it speed up  'vc-relax' calculations? will be results
> correct?
>   Sincerely,
>     jess

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