[Pw_forum] hybrid calculation crashed
davide.tiana at epfl.ch
Sat Nov 7 11:18:21 CET 2015
I run a single point calculation on a pbesol optimised structure using hse
After obtaining the 1st scf convergence, pw crashed during the exchange calculation after 16 cycles giving this error:
dexx is negative! Check that exxdiv_treatment is appropriate for the system
I am running at gamma point using nc pseudopotential. This is the setting I've been using (there are 2 Tb atoms this is why such a high cut-off)
Any idea of why does this happen?
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