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

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222