Hi
Thank you Paolo for your answer.
If the code is not ready for spin-orbit calculation, let me know, or
please, someone let me know.
For collinear calculation I had no problem. I also got the code working for
spin-orbit and using nqx1=nqx2=nqx3=1.
I have found the error with the versions v.6.0 (svn rev. 13079), and
v.5.4.0, the ones that I have tried.
The error arises after the first step of refining the calculation for EXX,
i.e.,
1) The codes makes a non-hybrid calculation.
2) There is a message message
EXX: now go back to refine exchange calculation,
3) then there is a self-consistent calculation
4) the code prints energies for each k-point and the Fermi energy,
5) then comes the error message
the end is like the following :
the Fermi energy is 4.0251 ev
! total energy = -1494.22228872 Ry
Harris-Foulkes estimate = -1528.64317856 Ry
estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 6 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
the same message many times, I guess one for every MPI process.
The error also happens using the default ecutrho=4*ecutwfc.
---------- Mensaje reenviado ----------
From: Paolo Giannozzi <p.gianno...@gmail.com>
To: PWSCF Forum <pw_forum@pwscf.org>
Cc:
Date: Fri, 28 Oct 2016 07:50:53 +0200
Subject: Re: [Pw_forum] ERROR dexx is negative
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.,
>
Eduardo Menendez Proupin
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
URL: http://www.gnm.cl/emenendez
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