[Wien] init_lapw -nodstart and mBJ

[Mikhail Nestoklon]

Than you for the clarification!
 
I was checking the new options of init_lapw and was confused by the following phrase in UG [page 73]:
> Once you have a scf solution (and have ”saved” the results), you can rerun init lapw with higher
> precision and the -nodstart switch, to create a more accurate input (but continue the scf with the
> previously converged density).
 
Sincerely yours,
Mikhail Nestoklon
 
 
 
 
 
 
 
> Среда, 25 октября 2023, 18:23 +02:00 от Peter Blaha <peter.blaha at tuwien.ac.at>:
>
> This is the expected behaviour.
> Why would you run   init_lapw ... -nodstart again ?
> It rewrites ALL  input files (except the density of the last scf cycle). Thus your mBJ setting are overwritten and you do another PBE calculation.
> In essence, you have to run again   init_mbj   after init_lapw .. -nodstart.
> In addition, be careful when using -prec 2/3:   it will eventually reset the RMTs (to make them smaller than 2.3), thus your old old density (clmsum,..) will be on a different radial grid and incompatible with the new struct file.
> Regards
> Am 25.10.2023 um 15:07 schrieb Mikhail Nestoklon via Wien:
> > Dear wien2k community,
> > I encountered strange and unexpected problem.
> > If I try to use init_lapw -nodstart with mBJ calculations, the results are quite strange.
> > On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, the gap is 1.151 eV.
> > Next, init_lapw -prec 2n -nokshift -nodstart and run_lapw gives 0.599 eV.
> >
> > If I init_lapw -prec 2n -nokshift from scratch and converge mBJ in Koller parametrization, I got 1.150 eV
> >
> > Similar problem with similar numbers is with -prec 3n.
> >
> > Is there some limitation in using -nodstart not mentioned in UG (e.g. incompatibility with mGGA) or I am doing something wrong?
> >
> > WIEN2k version is 23.2.
> >
> > Thank you in advance.
> >  
> > Sincerely yours,
> > Mikhail Nestoklon
> > _______________________________________________ Wien mailing list  Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:  peter.blaha at tuwien.ac.at WWW:  http://www.imc.tuwien.ac.at WIEN2k:  http://www.wien2k.at -------------------------------------------------------------------------
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