[Pw_forum] Res: vc-relax, GGA

[Gabriele Sclauzero]

On 08/24/2010 11:31 PM, Álvaro Alves wrote:
> Dear Nahali
>
> Is there any reference in which I get more information about vc-relax?

Hello,

    have you looked here:

http://www.quantum-espresso.org/wiki/index.php/References

  or in the bibliography of the QE paper?


GS

> Sincerely,
>
> A. S. Santos
> Univesidade Federal Fluminense
> Niter?i-Rio de Janeiro-Brasil
>
>
>
> ------------------------------------------------------------------------
> *De:* Masoud Nahali <masoudnahali at live.com>
> *Para:* pw_forum at pwscf.org
> *Enviadas:* Terça-feira, 24 de Agosto de 2010 15:14:41
> *Assunto:* Re: [Pw_forum] vc-relax, GGA
>
>       Dear Santos
>
>       Using vc-relax variable, all cell parameters ( distances and 
> angles) are optimized so one
>       may obtain some parameters lower than expected. Did you consider 
> symmetry in your job or not? this would affect the resuls.
>       I think that your obtained value 
> is plausible. vc-relaxed calculation in quantum espresso works very 
> well and effective.
>    Best Wishes
>    Masoud Nahali
>    SUT
>
>     Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA
>     functional. My expectation was that all values of the calculated
>     parameters were
>     slightly higher than the respective experimental values. But, the
>     angle alpha
>     showed a value slightly lower. The experimental value is in
>     degree, 103.32, the
>     calculated value is 102.6. There is some inconsistency in this result?
>
>     Sincerely,
>     A. S. Santos
>
>     Univesidade Federal Fluminense
>     Niter?i-Rio de Janeiro-Brasil
>
>
>
>
>
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>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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