[Wien] Is GGA+U available in Wien2k?

[Qiwen YAO]

Dear all,
I have a few questions for calculating strongly correlated systems (for example for YMnO3) using Win2k  by the +U approach+
Q1:
I am wondering is GGA+U implemented in the current version of Wien2k?  It seems to me that GGA+U is not an option in the case.inorb file:
in line 1, there are only three choices for the *nmod* (which defines the type of potential according to the UG) 1 LDA+U; 2 OP; 3 B(ext) - what do the OP and B(ext) stand for here? 

Q2: if I am to initiate the calculation for LDA+U with the w2web, at the *x lstart* step, does it matter for the choice of how to Select Exchange Correlation Potential? Or, Do I have to choose LSDA in this step in cooperation with the case.inorb file?  If the choice matters for the +U approach then would it means that the choice here over-writes the options in line 1 in the case.inorb file?

Thank you for your time.

Kind regards,
Wen

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Dr QiWen YAO
JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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