[Pw_forum] Is there a way to fix the c of supercell and vary only a and b

[mohnish pandey]

Dear Prof. Paolo,
                             Sorry to bug you again but I am using
'cell_dofree" as 'xy' in the supercell calculation but even after using this
flag the 'c' is varying at every step. I am attaching my input and output
file(output file is not complete but it contains 3 iterations).

On Sat, Jun 26, 2010 at 9:21 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jun 26, 2010, at 7:10 , mohnish pandey wrote:
>
> > many times its given error " Enough space not allocated to fft grid"
>
> this means that you are starting from an initial cell that is too
> different
> from the final one.
>
> > I was thinking of the way to vary a and b and fix the c.
>
> look at "cell_dofree" variables and how they are used.
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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