[QE-users] Zero occupations of Hubbard levels

[Iurii TIMROV]

Dear Mustafa,


> Is it possible to calculate DFT+U with noncollinear?


Yes


Currently, in Quantum ESPRESSO this is implemented in the framework of the Lichtenstein formulation.


Please provide all the input and output files (using public shared folders, e.g.Google Drive) that show the problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mustafa Özgür <MustafaOzgr at hotmail.com>
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Zero occupations of Hubbard levels

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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