Dear Prof. Marks Thank you for your note.
Osama Sent from Outlook<http://aka.ms/weboutlook> ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <l-ma...@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 Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A On Jun 26, 2017 07:39, "Osama Yassin" <oayassi...@outlook.com<mailto:oayassi...@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=>
_______________________________________________ Wien mailing list Wien@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