[Pw_forum] why the results obtained from pwscf have so big difference with experiment

[xu yuehua]

en, in general, the P is somewhat big,(i have a look at  the forum posted
before)
but if i should estimate the change of volume, what is the dV/da (c)
criterion?


2008/11/24 Paolo Giannozzi <giannozz at democritos.it>

> xu yuehua wrote:
>
> > why P is so big ?
>
> try to estimate how much the volume should change in order to
> offset the pressure, before claiming that "P is big"
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081124/8ee6759c/attachment.html>