[Pw_forum] vc-relax example

Goranka Bilalbegovic goranka.bilalbegovic at zg.htnet.hr
Thu Jul 8 20:25:05 CEST 2004

David Prendergast wrote:

> Hi,
> Is there a working example input file which applies the variable cell 
> relaxation (vc-relax) option in PWscf?
> I am having some problems converging the cell parameters for a 
> hexagonal system and the output does not seem to reflect what I would 
> expect.
> David.
Hi David,

I am posting an example for the vc-relax input file which was presented  
at the PWscf workshop. It was prepared for 1.2.0. You should look at  
pwdocs/ChangeLog to see whether there is something new  for vc-relax 
after PWscf.1.2.0. I did not use this input file and vc-relax in PWscf, 
but the choice of dt in the namelist control  should be the most 
sensitive point.

Best regards,
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