[Pw_forum] cell(dm)

Stefano de Gironcoli degironc at sissa.it
Sun Apr 24 15:06:14 CEST 2011


the simplest way to optimize the cell of your system would be to use  
vc-relax choosing bfgs or damp dynamics. as a default I would begin  
with bfgs

stefano

Quoting Abolore Musari <abmus007 at gmail.com>:

> Dear QE User, l want to ask if for instance am workn on orthorhombic
> sys r we going to perform lattice constant optimization for b and c
> also afer performing for a. THANKS  MUSARI, A. A DEPT OF PHY UNAAB
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/




More information about the Pw_forum mailing list