[Pw_forum] NMR_shifts_selected_atoms

? Best regards, Kai Trepte Kai Trepte Technische Universität Dresden Theoretische Chemie Bergstraße 66b 01062 Dresden ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Hybrid calculations using PAWs

Hi everyone, is it possible in QE 5.1.2 to include exact exchange using PAWs? I get an error when I try to do so (Error message states that PAW and hybrid do not work together), but I get the very same error message when starting the calculation with an USPP. The error does not occur when I use

[Pw_forum] Ghost_atoms

Hi all, I have a general question: Is it possible to use ghost atoms in a QE calculation? I want to calculate the magnetic shielding using GIPAW, but not just for the atoms in the structure, but for any position in space. Best Regards, Kai ___ Pw_forum