[Wien] LSDA+U

[Peter Blaha]

LDA+U depend on the occupation of the different d orbitals.

If you start with some particular, but arbitrary occupation (this
isd what you might do, when starting from scratch and not from a converged
GGA calculation), it may happen that you are trapped in a LOCAL minimum.
(This could happen anyway, but is less likely when starting from GGA).

Am 19.11.2011 07:32, schrieb Yundi Quan:
> Hi,
> what is the purpose of first doing a LSDA calculation before turning on U? Is it related to double counting?
>
>
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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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