Dear Michele, We have faced similar difficulties with the SCAN+rVV10 functional (see https://www.mail-archive.com/[email protected]/msg36102.html). You may consider changing the PP, with particular attention to the radial grid (see https://doi.org/10.1063/5.0121187). Best wishes, Claudio
-- Claudio A. Perottoni Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil On Fri, Dec 6, 2024 at 12:12 PM Michele Re Fiorentin < [email protected]> wrote: > Dear QE developers and users, > > I’m running GPU-accelerated QE 7.3.1 (on the CINECA LEONARDO cluster) to > perform the relaxation of an MoTe2 bilayer using the r2scan meta-gga > functional + rVV10 through Libxc: > > input_dft='XC-000i-000i-000i-000i-497L-498L-rvv10' > > SCF calculations do not pose any problem and convergence can be achieved > without issues. However, relax calculations do not converge and energy and > forces start oscillating. Moreover, several bfgs steps give energy_new > > energy_old. I’ve increased the cutoff value to ensure force convergence and > also reduced the trust_radius to decrease the ionic displacements, > unfortunately to no avail. > I know that meta-gga functionals can be tricky, I was wondering if you > have any suggestions to solve this problem. > I’ve attached the input/output of the relax calculation. > > Thank you very much for your attention and help. > Best, > > > > Michele > > > > > -- > Michele Re Fiorentin, PhD > > Department of Applied Science and Technology (DISAT) > Politecnico di Torino > corso Duca degli Abruzzi 24, 10129 Torino (Italy) > tel: +39 0110904333 > -- Enviado via UCSMail.
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