Hello,
You can find details in the user manual paragraph 4.5.6 Orbital
potentials p48 .
You will have to get your U/J either from the literature or by fitting
to experiment. There are also ways to determine it ab initio via linear
response which I have little experience with (see literature again).
Keep in mind that in literature you will often only find a U value which
is then an effective U obtained as U-J.
Regards,
Michael Sluydts
zahia ayat schreef op 9/06/2014 16:27:
Please
what are the steps used for GGA+U ?
Because i need to use it.
thank you
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