[Wien] Large oscillations in total energy

[Laurence Marks]

Probably overlapping response from Peter...

Based upon the Check-mixing output, the density is very well converged and
did not change with the jump in energy. The most likely way for :DEN alone
to change, and nothing else, is that there was a change in how EXC is
calculated, for instance using a metaGGA or changing case.in0, without a
change in VXC.

Do "grep :POT *scf" to check this.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Dec 7, 2017 7:19 AM, "Pavel Ondračka" <pavel.ondracka at email.cz> wrote:

> Peter Blaha píše v Čt 07. 12. 2017 v 13:34 +0100:
> > As the charge distance is not going bad, I don't expect it has to do
> > with mixing, nor with any scf problem.
> >
> > I'd guess, only E-tot is calculated wrongly in mixer or the run
> > script
> > has a problem .
> > It could be that you have 2 times the same iteration number in the
> > scf
> > file (:ITE) or that for some reasons once contribution to :ENE is
> > not
> > listed/listed twice, ...
> >
> > Please check the scf file for :ITE, but also manually for the
> > different
> > E-tot contributions like (grep :ENE case.scf)
> >
> > :ENE
> > :DEN
> > :SUM
> > and the that the core eigenvalues are listed only once.
> >
> > ALSO: save the calculation, and continue with another run_lapw
> > Eventually it should stop after 3 cycles, because everything is
> > converged.
> >
> Thanks for the advice,
> so the :ITE check did not spot any problems, the :SUM also stays the
> same, however the :DEN show the same fluctuations as the total energy,
> like this...
>
> :DEN  : DENSITY INTEGRAL  =        -15670.17810081   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15614.53403108   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15614.55064266   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15614.55963292   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15670.17573346   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15670.17527628   (Ry)
> :DEN  : DENSITY INTEGRAL  =        -15670.17574871   (Ry)
>
>
> I'm not sure how to check that "core eigenvalues are listed only once"
> but there is nothing suspicious at the first glance.
>
> Also attached is the output from the Check-mixed as requested by prof.
> Marks.
>
> I saved the calculations as advised and restarted. However I've done
> this already several times (I've also tried clean_lapw) without any
> effect.
>
> Best regards
> Pavel
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