Dear Geng,
Please check this thread: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html > Is there a step by step tutorial for modifying the pseudopotential? Good idea, we will do that for the next QE release. 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 Geng Sun <sungeng...@outlook.com> Sent: Thursday, December 15, 2022 1:39:18 PM To: users@lists.quantum-espresso.org Subject: [QE-users] new hubbard U syntax in QEv7.1 Dear QE users, I am running a QE job using the QE-v7.1. In the input, I would like to add the Hubbard U on the 4f orbital of Ce, So I added following lines using the new QE syntax, HUBBARD (ortho-atomic) U Ce-4f 4.5 However, pw.x complains that: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): The pseudo for Ce does not contain labels for atomic orbitals! Please add them by hand in the pseudo. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% It is not clear to me how to modify the pseudopotential file and add the labels. Is there a step by step tutorial for modifying the pseudopotential? Thank you very much, Best, Geng Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows
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