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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
