On Jul 5, 2012, at 13:04 , Ay?a K?ra?as? 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. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
