Hi Iurii,
I used ultra soft pps from quantum espresso website. Scalar relativistic for
'vc-relax' - 'relax' and full relativistic 'scf' - 'nscf'.
Problem is solved by removing 'lforcet' tag from nscf input. However It is not
giving "eband, Ef (eV) = ** **" energy output anymore in nscf output file.
Now I added J value too since U+J supports noncollinear calculation. But
vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented'
error. (Here I'm trying to apply self-consistent procedure for Hubbard and J
parameters)
How can I overcome this problem to compute U and J parameter with hp.x code if
it is possible? (like U and V)
https://drive.google.com/file/d/1fLyD3OvXiM3w1i2dMfJDpd6_BUBRHlqp/view?usp=share_link
Regards,
Mustafa.
Mustafa Ozgur
PhD Student
ESOGU, Turkey
Gönderen: Iurii TIMROV
Gönderildi: 8 Şubat 2023 Çarşamba 20:04
Kime: Mustafa Özgür ; Iurii TIMROV
; Quantum ESPRESSO users Forum
Konu: Re: Zero occupations of Hubbard levels
Dear Mustafa,
I do not mange to reproduce your problem.
I have used the latest development version of Quantum ESPRESSO (QE) from Gitlab
(downloaded on 8 February 2023). Also, I changed somewhat your input file to
make it run faster and also I used norm-conserving fully-relativistic
pseudopotentials from the PseudoDojo library (because I do not know which ones
you used). Please try to reproduce my results using the latest development
version of QE. Here are all the files:
https://drive.google.com/drive/folders/1vWriLf_IZge___Zs9Oh_eQsEECpwy7f7?usp=share_link
If this works, then try once again for your input file using the same
development version of QE. Please note that there are some inaccuracies in the
syntax in your input file, so please pay attention to this and fix it.
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 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 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 Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
____
From: Mustafa Özgür
Sent: Tuesday, February 7, 2023 11:34:51 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Ynt: Zero occupations of Hubbard levels
Hi Iurii,
Thanks for the fast reply. Here is the Google Drive link.
https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing
Best Regards,
Mustafa.
Mustafa Ozgur
PhD Student
ESOGU, Turkey
Gönderen: Iurii TIMROV via users adına users
Gönderildi: 7 Şubat 2023 Salı 13:14
Kime: users@lists.quantum-espresso.org
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 (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 on behalf 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 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. 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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