[Pw_forum] Non linear Uout=f( Uin) Self consistent Hubbard U determination

[Youssef]

Dear Quantum espresso Community,

I used to calculate the Uscf via  the method proposed by Cococcioni et 
al for several compounds and species, the method was very successful 
especially when systematically getting the linear behavior of Uin vs 
Uout (around Uscf of course), However I've noticed that nickel TMO  
represent always make an exception against this linearity, I wonder if 
the problem stem from the fact that  the studied d states are almost 
occupied (d8 for Ni)?

I have checked my inputs and everthing look find, I studied recently a 
pervoskite compound with multiple d state ions and get linear behavior 
for Mo and non linear one for Ni (see attached graph).

Thanks.

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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