[Pw_forum] Res: vc-relax, GGA

Álvaro Alves asafis at yahoo.com.br
Tue Aug 24 23:31:49 CEST 2010

Dear Nahali

Is there any reference in which I get more information about vc-relax?


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
Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA
>functional. My expectation was that all values of the calculated parameters 
>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?
>A. S. Santos
>Univesidade Federal Fluminense
>Niter?i-Rio de Janeiro-Brasil

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