Hi, I am simulating a system which requires the hybrid functional approach in order to reproduce experimental data. If the system is neutral, everything works fine, but when we introduce a tot_charge of -2 something goes wrong. The computation goes on, with scf, exx, and after some cycles the dexx is negative, so it gives me an error message and the computation stops. As I understood, there are numerical problems and a possible cause is that the exx divergence treatment has failed. I was wondering whether with the presence of the charge I should change something more than the divergence treatment in the input file, or if you have some ideas in how to proceed. Thanks a lot for the attention, Best regards Valentina
Valentina Dellac? Group Materials Labs PA&CT - Virtual Analysis & Materials Modelling Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138 Fax +39 011 9083666 www.crf.it<http://www.crf.it> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/8fa1373a/attachment.html
