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