[Pw_forum] relax with casino pseudopotential

Stefano Baroni baroni at sissa.it
Thu Apr 23 07:45:54 CEST 2009

On Apr 23, 2009, at 7:33 AM, mohaddeseh abbasnejad wrote:

> I run the calculation for the Si.
> The input data were as follows:
> ibrav=  2, celldm(1) =10.57, nat=  2, ntyp= 1,
>     ecutwfc =18.0, nosym=.true.,

how can you expect nondiagonal elements of any tensor to anish if you  
do NOT impose symmetry? You can avoid to impose symmetry (why?) if you  
use a complete mesh of k points (i.e. one spanning the entire BZ, and  
not only its irreducible wedge).

>  K_POINTS {automatic}
>  1 1 1  1  1  1
>  Yours,
> Mohaddeseh

providing your affiliation is alwasy considered a sign of politeness  
in this mailing list.


Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

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