Dear Andrea, thanks a lot. Is was all about the accuracy of the lattice vectors. It works now fine.
@Paolo: I am using version 5.0.1 with some changes in the bandstructure and Berry phase part, which should not effect this occurrence. bests, Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525462 ------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121117/d4f3fc50/attachment.html
