Maybe the same problem reported here? https://gitlab.com/QEF/q-e/-/issues/204 Paolo
On Mon, Jan 25, 2021 at 4:19 PM Bidault, Xavier <xavb...@uic.edu> wrote: > Hello, > > I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 > pseudopotential and Grimme D2 correction. > Using vc-relax with PBE, the structure converges, no problem. > But with PBE0, density and pressure oscillate without dampening (see > figure below - Pressure remains negative, and not close to zero). Is there > any particular strategy with PBE0? > > - vc-relax with PBE and then starting from the result and use PBE0? > - relax with PBE0 and then vc-relax? > - any simulation parameter to change (ion dynamics and/or cell > dynamics - currently BFGS)? > - any strategy with PBE0? > > > Thank you, > Xavier > > _______________________________________________ > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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