Definitely you MUST NOT shift atomic positions around without knowing what you are doing. I'm pretty sure your struct file is wrong, but you did not show it. Am 01.04.2020 um 17:10 schrieb Luigi Maduro - TNW: > 0.4190 0.4190 0.4190 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671