[Wien] LDA+U method

[Jorissen Kevin]

Two good ideas :
 
* update to the latest version of wien (WIEN2k_04.10, I believe)
* check out the users guide.  Read especially the parts 4.5.6 and 7.2
The key points are : 
- you should prepare an input file specifying the LDA+U parameters
- you should use run_lapw -orb  (or select the option 'orbital dependence' in w2web, which will probably take you to the input file case.inorb straight away, and then launch the SCF job)
 
Good luck,
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Bahram Abedi Ravan
Verzonden: di 12-10-2004 12:14
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] LDA+U method


Dear wien users,
Hello. I'm trying to calculate some properties of the alloys such as Gd2In and Gd3Pd using WIEN2k. As you know, these  compounds have localized f electrons and the LDA+U method is more siutable for them. I'm already having the 2001 version of WIEN2k and the only place that it asks for the method to be used is in x lstart  and it contains just the three methods GGA(96), LSDA, and GGA(91). Could somebody tell me if the LDA+U is included in this version of the code at all? If it is, how can I use it?
I appretiate your time.
                                                                                                                                                                                                                                  Bahram Abedi Ravan

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