[Wien] Is GGA+U available in Wien2k?

[Peter Blaha]

The options in case.inorb only etermine which "double counting correction", i.e. which
version of LDA/GGA+U you are using.

LDA or GGA is selected as usual during init_lapw in "lstart" (or later by modifying
case.in0).

Am 21.06.2012 06:24, schrieb 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
>
> **********************************************************
>
> 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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>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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