Dear Prof. Paolo,<br> 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). <br>
<br><div class="gmail_quote">On Sat, Jun 26, 2010 at 9:21 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im"><br>
On Jun 26, 2010, at 7:10 , mohnish pandey wrote:<br>
<br>
> many times its given error " Enough space not allocated to fft grid"<br>
<br>
</div>this means that you are starting from an initial cell that is too<br>
different<br>
from the final one.<br>
<div class="im"><br>
> I was thinking of the way to vary a and b and fix the c.<br>
<br>
</div>look at "cell_dofree" variables and how they are used.<br>
<div><div></div><div class="h5"><br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>+919235721300<br>-----------------------------------------------------------------<br>