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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