[Pw_forum] vc-relax, GGA

Masoud Nahali masoudnahali at live.com
Tue Aug 24 20:14:41 CEST 2010

>   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

   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
> 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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