Hello, have you tried disabling the Fermi-hole curvature when compiling Libxc? In some cases it is the source of convergence problems with Libxc metaGGA. You can disable it by adding the flag --disable-fhc when you configure Libxc before compiling.
Hope it helps, Fabrizio CNR-IOM ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Ivan Dario Arellano Ramirez <arell...@utp.edu.co> Sent: Saturday, January 4, 2025 6:48 PM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Issues with SCAN functional for molecules 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 in their most stable crystalline phases, I am encountering issues with the calculation of the energy for the N2 molecule. Despite trying various configurations—adjusting diagonalization methods, mixing mode, mixing beta, k-points, ibrav, and ecutwfc—the calculations either fail to converge after 400 iterations or terminate due to too many c-bands not converging. I am currently using norm-conserving pseudopotentials available on the QE website, and I have also tried pseudopotentials from this repository: https://yaoyi92.github.io/scan-tm-pseudopotentials.html Here is one of the input files I have tested: &control calculation = 'scf' restart_mode='from_scratch', prefix='n2', tstress = .true. tprnfor = .true. pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS_NC/', outdir='./tmp', verbosity = 'high' / &system ibrav = 1, A = 14, nat= 2, ntyp= 1, ecutwfc = 100, ecutrho = 600, input_dft = 'scan' / &electrons conv_thr = 1.0d-7 electron_maxstep = 400, mixing_mode = 'local-TF' mixing_beta = 0.1D0 diagonalization = 'cg' / ATOMIC_SPECIES N 14.007 N.pbe-nc.UPF ATOMIC_POSITIONS (angstrom) N 7.00000000 7.00000000 7.00000000 N 7.00000000 7.00000000 8.09760000 K_POINTS automatic 1 1 1 0 0 0 I would greatly appreciate any advice or suggestions on how to resolve these convergence issues. Thank you, Best regards, Iván Arellano Universidad Tecnológica de Pereira, Colombia. El contenido de este mensaje y sus anexos son únicamente para el uso del destinatario y pueden contener información clasificada o reservada. Si usted no es el destinatario intencional, absténgase de cualquier uso, difusión, distribución o copia de esta comunicación.
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
