[Pw_forum] calculating the cell parameters in crystals

[mohnish pandey]

Dear Elie,
               I you have to give the celldm's initially. You can get the
experimental value from literatures and use that as initial value. Then you
can do "vc-relax" calculation to get equilibrium values of cell parameters
computationally. Of course it will be different from experimental value. GGA
calculation overestimates the value while LDA calculation underestimates the
lattice parameter.
Regards,
MOHNISH

On Wed, Mar 10, 2010 at 1:20 AM, Elie Moujaes <elie.moujaes at hotmail.co.uk>wrote:

>  Is there a way (maybe a free software or program) to get celldim (i)
> (i=1,...6) before giving it as an input in the calculations?
>
>
> Regards
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
>
>
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-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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