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

[Paolo Giannozzi]

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