Re: [QE-users] Issues with SCAN functional for molecules

2025-01-13 Thread Ivan Dario Arellano Ramirez
ou configure > Libxc before compiling. > > Hope it helps, > Fabrizio > CNR-IOM > -- > *From:* users on behalf of > Ivan Dario Arellano Ramirez > *Sent:* Saturday, January 4, 2025 6:48 PM > *To:* users@lists.quantum-espresso.org > *Subject

[QE-users] Issues with SCAN functional for molecules

2025-01-04 Thread Ivan Dario Arellano Ramirez
Dear Quantum ESPRESSO Users, I am currently working on the calculation of formation energies for nitrides, specifically GaN and AlN, using the SCAN functional. I am using Quantum ESPRESSO (QE) version 7.3, along with libxc version 7.0. While I have successfully calculated the energies of Ga and Al