[Pw_forum] unit cell of Beta-GaSe crystal

[Paolo Giannozzi]

On Jul 5, 2012, at 13:04 , Ayça Kırağası wrote:

> Altough I tried so hard, I couldn't set up unit cell of B-GaSe in  
> Pwscf

had you tried so hard, you would have noticed that there is something
strange in the third column of your atomic positions: the numbers run
from 0.1 to 0.9 in units of the lattice parameter a=3.73A, while your
third lattice vector is c=15.9A long

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222