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<p>Dear Prof. Marks</p>
<p>Thank you for your note.</p>
<p>Osama<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <L-marks@northwestern.edu><br>
<b>Sent:</b> Monday, June 26, 2017 4:09:02 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Fe2O3 with LSDA+U and -orbc</font>
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<div dir="auto">It is the option "-orbc", it is not a separate program.<br>
<br>
<div data-smartmail="gmail_signature">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent">
www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
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<div class="gmail_quote">On Jun 26, 2017 07:39, "Osama Yassin" <<a href="mailto:oayassin63@outlook.com">oayassin63@outlook.com</a>> wrote:<br type="attribution">
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<p>Dear Prof Blaha, Prof Tran and Wien2k user,</p>
<p><br>
</p>
<p>With reference to an earlier post related to FeO and Fe2O3 which showed the procedure of doing constrained LSDA+U calculations using - orbc. See:
<a href="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=" class="m_-276337069442178344OWAAutoLink" id="m_-276337069442178344LPlnk470748" target="_blank">
http://zeus.theochem.tuwien.<wbr>ac.at/pipermail/wien/2015-<wbr>December/024014.html</a></p>
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<p>I did not see "orbc" program in version 16.1. So how can I proceed doing and executing
<u><span style="color:rgb(0,111,201)">step 3</span></u> indicated the following steps that were mentioned by Tran and I quote here</p>
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<pre>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
<span style="color:rgb(0,111,201)"></span><u><span style="color:rgb(0,111,201)">3) run LDA+U with -orbc instead of -orb</span></u>
4) save the contrained calculation when it is finished
4) run LDA+U or mBJ as usual."<br><br></pre>
Osama<br>
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