[Wien] Fe2O3 with LSDA+U and -orbc

[Osama Yassin]

Dear Prof. Marks

Thank you for your note.

Osama

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________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <L-marks at northwestern.edu>
Sent: Monday, June 26, 2017 4:09:02 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fe2O3 with LSDA+U and -orbc

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
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Co-Editor, Acta Cryst A


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


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