[Wien] Large oscillations in total energy

[Laurence Marks]

Did the :ENE/:DEN change occur only after you changed the RMT? If so, then
it is to be expected although I am very surprised that :DIS & :PLAN did not
change a little.

If it occurred at constant RMT, RKMAX etc then my only explanation is that
somehow EC/EX changed. The charge/CLM/PW values only depend upon the
potential, whereas :DEN depends upon the exchange-correlation energy and
the potential.

Beyond this, I have no clue.

On Thu, Dec 7, 2017 at 8:44 AM, Pavel Ondračka <pavel.ondracka at email.cz>
wrote:

> Laurence Marks píše v Čt 07. 12. 2017 v 07:37 -0600:
> > 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.
> >
> This is a standard PBE calculation:
> :POT  : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBEfor all the cycles.
> In fact the surprising thing was that this started out of the blue
> after at least 15 iterations when the calculation was already looking
> quite converged.
>
> BTW as mentioned in the beginning this might have to do something with
> the atomic spheres, I converged this structure with the almost touching
> spheres (0% reduction) and later I did reduce_rmt_lapw -r 3.5 to
> produce this case, hence it was already pre-converged and I only wanted
> to fine-converge it, however the energy oscillations showed...
> Dunno of this might play a role.
>
> Best regards
> Pavel
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-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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