[Pw_forum] on variable cell optimization

[Paolo Giannozzi]

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 
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