[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
via Beirut 2-4, I-34014 Trieste, Italy fax: +39 040 3787528
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