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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