Hi Eduardo
Error in routine electrons (1):
> dexx is negative! Check that exxdiv_treatment is appropriate for
> the system
>
does this happen at the beginning of the calculation, or towards the end?
which code version are you using?
ecutwfc = 70.0 ,! same error if use 80.0
> ecutrho = 180.0 , ! also fails if commented out
>
not good: ecutrho should be 4*70=280. You may however play with the
following parameter to speed up the calculation:
> ecutfock =180.0, ! also fails if commented out
>
I am not 100% sure that the code works with spin-orbit and hybrid
functionals, though:
> lspinorb=.true.,
> noncolin=.true.,
>
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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