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 <users-boun...@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org> 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 <mustafao...@hotmail.com> 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 <users@lists.quantum-espresso.org> adına users <users-boun...@lists.quantum-espresso.org> Gönderildi: 7 Şubat 2023 Salı 13:14 Kime: users@lists.quantum-espresso.org <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 <users-boun...@lists.quantum-espresso.org> on behalf of Mustafa Özgür <mustafao...@hotmail.com> 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 = 0.0000 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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