Re: [QE-users] Strange output for berry phase calculations; no check for insulator?

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" :On Sat, Nov 14, 2020 at 9:13 PM Sergey Lisenkov wrote:Question:

Re: [QE-users] Strange output for berry phase calculations; no check for insulator?

On Sat, Nov 14, 2020 at 9:13 PM Sergey Lisenkov 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

[QE-users] Strange output for berry phase calculations; no check for insulator?

Dear community, Question: Does QE perform a check for the structure to be insulator before proceeding with Berry phase calculation? I'm studying a material under pressure, which is ferroelectric. At some pressure, the structure becomes metallic (from DOS), but polarization calculation does not