[Pw_forum] gamma approximation does not work for hybrid

Tiana Davide davide.tiana at epfl.ch
Wed Nov 9 13:17:07 CET 2016


Dear all,

I just want to report a problems I found running hybrid calculations (pbe0, hse, but also gaupbe).
In practice if you run using KPOINTS{gamma} pw crashes with this error:

     Error in routine electrons (1):
     dexx is negative!   Check that exxdiv_treatment is appropriate for the system

However, running at gamma point without approximation KPOINT(automatic) 1 1 1 0 0 0 everything goes smoothly and pw got slowly to convergence.

Considering the speed-up one can get using the gamma approximation I was wondering if it can this be fixed or if somehow this is normal and simply hybrid functional cannot be run using gamma approx

Cheers
Davide



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