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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi,<o:p></o:p></p><p class=MsoNormal>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.<o:p></o:p></p><p class=MsoNormal>Thanks a lot for the attention,<o:p></o:p></p><p class=MsoNormal>Best regards<o:p></o:p></p><p class=MsoNormal>Valentina <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span lang=IT style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Valentina Dellacą<br>Group Materials Labs<br>PA&CT – Virtual Analysis & Materials Modelling<br><br> <br>Centro Ricerche Fiat S.C.p.A.<br>Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel +39 011 9083138<br>Fax +39 011 9083666<br><br></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'><a href="http://www.crf.it"><span lang=IT style='color:blue'>www.crf.it</span></a></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'> <span lang=IT><o:p></o:p></span></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p></div></body></html>