Dear Fabrizio I reinstalled Libxc, following your suggestion to disable the Fermi-hole curvature. However, the convergence issue with the N2 molecule still persists.
Do you have any additional recommendations to resolve this problem? Iván Universidad Tecnológica de Pereira, Colombia. El mié, 8 ene 2025 a las 7:40, Fabrizio Ferrari Ruffino (<fafer...@sissa.it>) escribió: > 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 > -- Ivan 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
