AW: [Wien] LDA+U

[Gerhard Fecher]

If you do not much about Wien2k then you should consult for example Physical Review B or other solid state Journals for Slater integrals and LDA+U.

If you have good knowledge about how to operate Wien3k then you may use a constraint calculation to find Ueff as suggested by Nowak et al, see e.g. Europhysics Letters.

Do you mean official or physical reasonable values ?

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Yousong Gu (???)
Gesendet: Do 08.12.2005 17:22
An: A Mailing list for WIEN2k users
Betreff: [Wien] LDA+U
 
Dear Wien Users:

When we use LDA+U for transition metal's, values for U,J pairs are needed. Is there any offical values? Or we have to try and select the best values that give good results?

sincerely
Yousong Gu

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