[Wien] Is GGA+U available in Wien2k?

[Qiwen YAO]

Thank you very much for your reply Professor Blaha,

kind regards,
Wen



------Original Message------
From:"Peter Blaha"<pblaha at theochem.tuwien.ac.at>
To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>
Cc:
Subject:Re: [Wien] Is GGA+U available in Wien2k?
Date:06/21/2012 07:21:46 AM(+0200)
>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
>>
>> **********************************************************
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>-- 
>-----------------------------------------
>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
>-----------------------------------------
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

**********************************************************

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

**********************************************************