Hello Xianghjun. > I am doing some calculations on a metallic like molecular, > and the calculation is difficult to converge, > Here is my input parameter related to SCF: > > DM.MixingWeight 0.2 > DM.NumberPulay 6 > OccupationFunction MP > OccupationMPOrder 0 > ElectronicTemperature 0.2 eV
I have no experience with the system you are treating, but your MixingWeight seems really huge. Try something smaller and see if the convergency gets better (and don't be ashamed to go down till 0.02, if necessary). Regards, Riccardo -- Riccardo Rurali Laboratoire Collisions, Agrégats, Réactivité, IRSAMC Université Paul Sabatier 118 route de Narbonne 31062 Toulouse France e-mail: [EMAIL PROTECTED] tel. +33 (0)5 61556071 fax. +33 (0)5 61558317
