[Pw_forum] ERROR dexx is negative

[Paolo Giannozzi]

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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