Yes, that issue (using smearing in berry phase calculations) is known and honestly annoying - for magnetic insulators I have to do extra steps in order to compute polarization.
15.11.2020, 23:34, "Paolo Giannozzi" <[email protected]>:
,On Sat, Nov 14, 2020 at 9:13 PM Sergey Lisenkov <[email protected]> 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.PaoloPaolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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