[QE-users] Zero occupations of Hubbard levels

[Mustafa Özgür]

Hi,

I'm trying DFT+U calculation with spin orbit and noncollinear. However the current working version is giving the "Hubbard manifold with zero occupations is not allowed" error.

Then I downloaded the developed version. It is not giving any error anymore but occupation of hubbard levels are still zero for nscf calculation but not for scf calculation.

     Number of occupied Hubbard levels =    3.6094 for last iteration of scf
     Number of occupied Hubbard levels =    0.0000 for nscf

Is it possible to calculate DFT+U with noncollinear? I mean is this the problem? or something else. Here I attached scf and nscf inputs and outputs.

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey
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