[Pw_forum] "DFT+U"

francesca costanzo f.costanzo at unibo.it
Thu Apr 24 14:11:19 CEST 2014

Dear all,
I have a question concerning DFT+U approach in PW,
according to the linear response theory (Ref. PRB, 67, 153106, 2003).
I would like to set in my input for the b-NiOOH structure,
the value of U-J effective of 5.5 for Ni.

If I understand well, I should set in the
&system section
the lda_plus_u = .true.,
 U_projection_type = 'atomic',

and how I can set U-J effective=5.5 eV?

I got confused from all the keywords in the input file descriptions.

thank you in advance for your help.

Francesca Costanzo, Ph.D
Faculty of Science,
Leiden Institute of Chemistry,
Theoretical Chemistry
Gorlaeus Laboratories
Einsteinweg 55
2333 CC Leiden
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