[Pw_forum] problems with charged systems + hybrid functionals

DELLACA' Valentina (CRF) valentina.dellaca at crf.it
Wed Jun 12 12:19:20 CEST 2013

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 Dellacà
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


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