On Sat, Nov 14, 2020 at 9:13 PM Sergey Lisenkov <proff...@yandex.ru> wrote:
Question: Does QE perform a check for the structure to be insulator before > proceeding with Berry phase calculation? No: QE complains and stops if you try a Berry phase calculation in a crystal treated as a metal (with tetrahedra or broadening), but it does not check whether the crystal you assumed to be an insulator is really one. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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