On Tue, Oct 8, 2019 at 8:19 AM Vasilios Passias <billy.pass...@gmail.com> wrote:
I am having some problems with the force convergence threshold > (forc_conv_thr) in quantum espresso. I am running a "vc-relax" calculation > with a forc_conv_thr = 0.11. > it's a very large value > The problem is that while the total force is less than the force > convergence threshold the calculation has not stopped: > The calculation stops when energy, force AND stress components are all converged. Paolo > > Moreover, all of the components of all the forces are smaller than > forc_conv_thr as seen in the attached segment of the output file From > rx.out run.txt. Just before this, the total energy converged up to the > indicated accuracy, which is shown in the input file that I have attached. > > I am unsure as to why this calculation is still running. Is there > something that I am missing? > > Thank you very much. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
