Dear Expertise Let me say I am calculating the energy bandgap of a semiconductor, which doesn't have reported value in literature. What is the parameter that I need to check to say the ecutwfc/ecutrho is sufficient and the value ot energy bandgap is correct?
Thank you for your support With Best Regards On Tue, Oct 13, 2020 at 1:06 AM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > 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 > > _______________________________________________ > 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 -- 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
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