[Pw_forum] question on optimization

[Gabriele Sclauzero]

I noticed your mail has not been replied yet. I'm not an expert in variable cell 
calculations, but I would suggest you to try vc-relax with the option

cell_dofree='z'

in the cell namelist (see also Doc/INPUT_PW.txt, if you haven't yet). It should do what 
you need, if I have well understood and if the option is correctly working.

If you send me an input file for your (possibly small) system I can try if it works.

GS

P. Ganesh wrote:
> Hi,
> 
> I was wondering if it possible to do a constrained structural 
> optimization using 'pwscf' of a monoclinic structure whereby
> the 'a' and 'b' in-plane lattices are kept fixed, while the 'c' axis 
> (i.e. mod(c), and angles alpha and beta) alone is allowed to relax.
> 
> Wish you all happy holidays.
> 
> Thanks,
> Ganesh
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> Pw_forum at pwscf.org
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> 

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