Dear Paolo, Thank you very much for your reply. It was solved. I just entered the positions of the atoms in a normal way (I mean without extra spaces between the coordinates). I use the QE-4.2.1. Best regards, m.
> Mahmoud Payami wrote: > >> I have also constrined this z=0 atom to stay at that position during the >> relaxation. But, at the end all atoms (including the first one) are moved > > I cannot reproduce this behavior. Which code version are > you using? P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
