[Pw_forum] vc-relax example
goranka.bilalbegovic at zg.htnet.hr
Thu Jul 8 20:25:05 CEST 2004
David Prendergast wrote:
> 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
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
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