[QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ...

[Husak Michal]

I would like to ask what is the typical time difference between running PBE and

and the hybrid PBE0 ...


Using CASTEP the PBE0 takes typically 200-1000 x more time than PBE ...

This is OK , I run CASTEP on a 1000 node supercomputer and work is done in a few

days typically ...


I had run PBE and PBE0  scf on super simple system (Al generated by Material Cloud www, diamond generated by me) ...

I run in  MP mode on 4 core CPU system ...

PBE - 7.5 second

PBE0 - run 24 hours and not yet finished


PBE0 on the target molecule (alanine) crashed immediately with segmentation failure ...


Do I something wrong, is there some magic in setting hybrid functional or do i relay need a supercomputer ? I believed I can just add PBE0 request to tested PBE setup ...

Can anybody send me a working sample PBE0 calculation setup for small organic molecular crystal ?


Michal Husak

UCT Prague