[Pw_forum] how to do fixed volume optimization

[mohnish pandey]

Dear Yin 'vc-relax'  calculation optimizes the structures by the lattice
parameters also but if you set the calculation 'relax' then it optimizes the
geometry within the given fixed volume constraints. This calculation moves
the atom keeping the volume constant within the given symmetry constraint.
hope this helps :)

On Sun, May 30, 2010 at 6:12 PM, Kun Yin <kyin.cn at gmail.com> wrote:

> Dear All,
>
> Does anyone have the experience to do volume fixed optimization with QE,
> which means the structure is optimized allowing all cell parameters and
> atomic positions to vary while keeping the volume fixed?
>
> Kun Yin
> Najing University, China
> 2010-05-30
>
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-- 
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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