[Wien] Fe2O3 with LSDA+U and -orbc

[Laurence Marks]

It is the option "-orbc", it is not a separate program.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A


On Jun 26, 2017 07:39, "Osama Yassin" <oayassin63 at outlook.com> wrote:

> Dear Prof Blaha, Prof Tran and Wien2k user,
>
>
> With reference to an earlier post related to FeO and Fe2O3 which showed
> the procedure of doing constrained LSDA+U calculations using - orbc. See:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2015-2DDecember_024014.html&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=fWGGDbNZwiz0Q2OX5MEG8sttJObySvv4DRXDIfA1cqo&s=DZOHiKtiw8fyE2WH2trIlou9xDOhfD0kdtanB5ya9ag&e=>
>
>
> I did not see "orbc" program in version 16.1. So how can I proceed doing
> and executing *step 3* indicated the following steps that were mentioned
> by Tran and I quote here
>
>
> 1) change manually the occupation (that you need to know) in
> case.dmatup/dn of a LDA+U calculation,
> 2) execute "x orb -up/dn" to generate case.vorbup/dn*3) run LDA+U with -orbc instead of -orb*
> 4) save the contrained calculation when it is finished
> 4) run LDA+U or mBJ as usual."
>
> Osama
>
>
> Sent from Outlook
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__aka.ms_weboutlook&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=fWGGDbNZwiz0Q2OX5MEG8sttJObySvv4DRXDIfA1cqo&s=gZXegLvgpJAof83_-CGciCEr4HFCtgeJ52dpdBaqJ5I&e=>
>
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