Dear Iurii,
Hi, and thanks for your reply. I inspected the case more carefully, and found out that in generating the FR-USPP we have to properly distribute the Hubbard electrons on (l-1/2) and (l+1/2) orbitals. Thank you again, Mahmoud From: Iurii TIMROV via users <users@lists.quantum-espresso.org> To: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> Date: Thu, 18 Aug 2022 12:29:22 +0000 Subject: Re: [QE-users] QE-7.1 does not support NCPP As usual, could you send please all the needed files to reproduce the error? 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: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> Sent: Thursday, August 18, 2022 9:16:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] QE-7.1 does not support NCPP Dear Iurii, Hi. The bug-fix: https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs solved the problem for NCPP, but the following problem is appeared for Full-Rel USPP: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): Hubbard manifold with zero occupations is not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Best regards, Mahmoud From: Iurii TIMROV via users <users@lists.quantum-espresso.org> To: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> Date: Mon, 15 Aug 2022 17:02:21 +0000 Subject: Re: [QE-users] QE-7.1 does not support NCPP There are two solutions: In the pseudo that you use capitalize the atomic labels (2p -> 2P) or 2. Use the fixed version of the code: https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs 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: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> Sent: Monday, August 15, 2022 2:00:52 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] QE-7.1 does not support NCPP Dear Iurii, Hi. Thank you so much for your reply. As you suggested, I uploaded the input, output, and PP to google drive: https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing Thank you in advance. Best regards, mahmoud Please provide the input and output files of your calculations so that we can investigate the issue (e.g. using the public Google Drive repository). 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 Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org> Sent: Monday, August 15, 2022 12:10:30 PM To: users@lists.quantum-espresso.org Subject: [QE-users] QE-7.1 does not support NCPP Dear QE-7.1 Developers, Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of reading the PP information the following error appears: %%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): Mismatch between the requested and available manifolds %%%%%%%%%%%%%%%%%%%%% I would be grateful for any solution for this problem. Best regards, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 --------------------------------------------------------
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