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

Re: [QE-users] CASTEP to QE setup parameters conversions

On Sat, Nov 14, 2020 at 9:07 PM Husak Michal wrote: > For conv_thr the units are missing in the manual (but is is probably (a.u.) > >From the header: All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS and from the description of conv_thr: