[Wien] Fe2O3 with LSDA+U and -orbc

[Osama Yassin]

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


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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