[Wien] On the usage of constant V-matrix

[Osama Yassin]

Dear  Wien2k developers and users..


1- When it is useful to use LDA+U correction  with constant V-matrix?.

2- Is it only applicable with LDA?

3- What are the necessary steps to do it?. Is the procedure, suggested by F Tran, the only way to do LDA+U correction with constant V-matrix?

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html

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.


4- Can you please give an interpretation of the case.dmatup/dn file?.


Best regards

Osama


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