I think it is difficult to provide a sharp answer. Could you please provide the working and the failing inputs to try to check what's going on? Giovanni
PS being a convergence issue, the pseudopotentials you use (if not downloadable from the QE web site) would be also desirable. -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno lun 5 mag 2025 alle ore 23:26 Ian Dunn via users < [email protected]> ha scritto: > Hi all, > > > > I’ve been able to run an SCF calculation on an 8 atom unit cell > successfully. The unit cell is highly symmetric with an NaCl-like geometry. > However, when I displace one of the atoms by a small amount (~0.01 > Angstroms) the calculation no longer converges. I also find that if I set > nosym=.true. with the default perfectly symmetric coordinates the > calculation also fails to converge. Finally, if I increase ecutwfc the SCF > converges a bit better but not all the way to 1e-6. Any ideas on how > breaking/removing symmetry can cause SCF to not converge? > > > > Best regards, > > Ian Dunn (he/him) > > ASML Wilton MDEV Analysis Architect > > > --- The information contained in this communication and any attachments is > confidential and may be privileged, and is for the sole use of the intended > recipient(s). Any unauthorized review, use, disclosure or distribution is > prohibited. Unless explicitly stated otherwise in the body of this > communication or the attachment thereto (if any), the information is > provided on an AS-IS basis without any express or implied warranties or > liabilities. To the extent you are relying on this information, you are > doing so at your own risk. If you are not the intended recipient, please > notify the sender immediately by replying to this message and destroy all > copies of this message and any attachments. Neither the sender nor the > company/group of companies he or she represents shall be liable for the > proper and complete transmission of the information contained in this > communication, or for any delay in its receipt. > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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