[Pw_forum] Is there a way to fix the c of supercell and vary only a and b
giannozz at democritos.it
Sat Jun 26 17:51:47 CEST 2010
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
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.
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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