[Pw_forum] how to do fixed volume optimization

Davide Ceresoli ceresoli at MIT.EDU
Fri Jun 4 17:51:22 CEST 2010

On 05/31/2010 08:28 AM, Kun Yin wrote:
> I see. Thanks for giving the answer, Paolo. I hope this easy-to-implement functionality, doing 'vc-relax' at constant volume, will be done by some enthusiastic guy, since it is very useful in some research such as the study of high-pressure materials.
Dear Kun Yin,
     I implemented the constant volume/variable shape some time ago.
It's in the CVS version now. To use it, simply set cell_dofree = 'shape'
in the &cell namelist.
Please let me know if it is working properly.


   Davide Ceresoli <ceresoli at mit.edu>
   DMSE 13-4084
   Massachusetts Institute of Technology
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   Cambridge, MA 02139-4307
   Phone: (617) 253-6026
   Mobile:(857) 756-0455 (US), +39-347-1001570 (IT)
   Skype: dceresoli

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