The attached input file does not correspond to GGA+U calculation but to PBE0.
Anyways, you should change the pseudopotentials for Hubbard atoms because the ones that you use seem do not contain the atomic orbitals which are needed to construct Hubbard projectors of GGA+U. 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 NAIMI SALMA <salma_na...@um5.ac.ma> Sent: Thursday, March 2, 2023 10:13:24 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Dear experts, I tried to run 'vc-relax' calculation using NC pseudopotentials on CuI for GGA+U, but I got the following message in the output : Any further DFT definition will be discarded Please, verify this is what you really want %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): no atomic wavefunctions in pseudopotential file for species # 1 use a pseudopotential file with atomic wavefunctions! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Dear experts, you will find attached my input file. How can I fix this problem please! ------------------------------------------------------------ Salma NAIMI PhD student - Mohamed 5 University-Rabat
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