Dear All;
I would add something more to Zyle's question.
If only some bands are strongly localized and most others are delocalized,
What is the decent way to give a "U" parameter to a selected bands ??
Hope to getting an answer from experienced person in LDA+U.
> Dear Prof. de Gironcoli
>
>
Dear All;
I am installing PWscf.1.2.0 on
Intel Pentium 4 with Ifc(version 6) and with MKL 5.2
./configure pc_ifc
make pw
However, I got the following failure.
==
( cd Modules; make all )
make[1]: Entering directory `/home/baknoo
Dear All;
Could any expert guy pay attention to Zyli's question ?
> It's said that the PWSCF can determine the Hubbard U
> parameter in LDA+U calculations automaticaly. But in the
> INPUT.PW I also find that I need to give Hubbard_U as a
> parameter, why?
>
> zyli
I feel that the "U" te
Dear All;
(Especially to Eyvaz)
Let me ask you a rather physical question deviated from the code.
Why the application of Norm-Conserving PseudoPotential is doubtable in the
cases of transition metal ?
Could anybody answer me or guide a reference that I should read ?
Best regards,
Noa
