___
From: users on behalf of Iurii
TIMROV via users
Sent: Tuesday, February 7, 2023 12:45:02 PM
To: Mustafa Özgür; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Zero occupations of Hubbard levels
Indeed there seems to be a problem. We will investigate th
users Forum
Subject: Re: [QE-users] Zero occupations of Hubbard levels
Indeed there seems to be a problem. We will investigate this issue and will
come back to you ASAP.
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of
Konu: Re: [QE-users] Zero occupations of Hubbard levels
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 (us
of Mustafa
Özgür
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users@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 manif
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 s
