[Pw_forum] LDA+U

[Stefano Fabris]

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.


-- 
-----------------------------------------------------------------
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
------------------------------------------------------------------