[Pw_forum] vc-relax with BFGS
Lorenzo.Paulatto at impmc.upmc.fr
Mon Feb 14 16:41:29 CET 2011
Could you please post both complete outputs? In private, if you prefer
On Mon, 14 Feb 2011 15:54:03 +0100, Srijan Kumar Saha
<srijan.india at gmail.com> wrote:
> I am using the 4.2 version of the QE code and I have obtained the Final
> simply feeding back the final positions and final cell parameters in a
> new relax calculation.
> Then, in the beginning of this new run, the QE prints the symmetry again.
> Moreover, I have cross-checked the above symmetry with another symmetry
> called ISOTROPY.
> Thanks and regards,
> Srijan K.
> Indian Institute of Science
> India 560012
Lorenzo Paulatto (IdR)
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