[Pw_forum] on variable cell optimization
Paolo Giannozzi
giannozz at nest.sns.it
Mon Jan 31 14:55:01 CET 2005
On Friday 28 January 2005 20:48, Serge Nakhmanson wrote:
> Then I was a bit confused by the documentation. This is what is
> written it INPUT_PW:
>
> wmass REAL
> ficticious cell mass for variable-cell md simulations
>
> - From this I assumed that there is no default for wmass and I do
> have to set it something.
the documentation on variable-cell calculation is rather poor,
because nobody seems to use variable-cell, or nobody using it
seems to be able to or willing to write better documentation
> > atomic mass units, I guess: mass of H=1
> Shouldn't we call it AMU or AUM then? :)
I guess so
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
More information about the Pw_forum
mailing list