[Pw_forum] LDA+U

Stefano Fabris fabris at democritos.it
Mon Jan 10 12:32:11 CET 2005


Sefa, the initial LDA+U calculation (setting explicitely U=0) I just 
suggested you to run, clearly produce ALSO the "iron.occup" file.  S.

> This allows you to understand which d states are occupied in a standard 
> LDA calculation, and, as a byproduct, produce the "iron.pot" file. Now 
> you are ready to modify the alpha parameters. Hope this helps.


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Stefano Fabris                               fabris at democritos.it
INFM DEMOCRITOS - SISSA                      tel: +39 040 3787405
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