For GGA and GGA+U there are quite a few options, but I recommend to have a look here: https://www.materialscloud.org/discover/sssp/table/efficiency
For PBE0, you can also try the ones mentioned above. But hybrids with US and PAW in QE are slow as far as I know, so better to try NC (maybe PseudoDojo or SG15). 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: NAIMI SALMA <salma_na...@um5.ac.ma> Sent: Friday, March 3, 2023 11:00:14 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Dear Iurii, I want to do a comparison between GGA, GGA+U and PBE0, by studying the electronic and optical properties. In this case which pseudopotential can I use? ---------------------------------------------------------- Salma NAIMI PhD student - Mohamed 5 University-Rabat ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org> Sent: Friday, March 3, 2023 10:32 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? 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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