As long as your cutoffs are sufficiently good to get the desired accuracy on the targeted properties, there is no problem. The cutoffs suggested in the PP file are on the safe side and thus quite high, if I remember correctly.
Paolo On Mon, Oct 12, 2020 at 2:56 PM ENDALE ABEBE <end...@gmail.com> wrote: > Dear Expertise > > The suggested values of the ecutrho and ecutwfc are making my calculation > expensive. For instance, in the pseudo potential file of Bi, > Bi.pbe-dn-kjpaw_psl.1.0.0.UPF > <https://www.quantum-espresso.org/upf_files/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF>, > these are: > > Suggested minimum cutoff for wavefunctions: 45. Ry > Suggested minimum cutoff for charge density: 455. Ry > > Is there any problem if I use less values than these as much as the total > energy of the system converges? > > Thank you in advance for your response. > > With Regards > > -- > Endale Abebe > Program coordinator and Lecturer > Faculty of Materials Science and Engineering > Jimma Institute of Technology > Jimma University > P.O.Box 378, Jimma, Ethiopia > Mobile: +251921381598 > _______________________________________________ > 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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