Also, maybe increasing the number of pulay steps (8-10) would help to speed up convergence - not sure if it would solve this problem, though. I've always had better convergence when I set the number of pulay steps to 8 or so.
Marcos > Have a look at the distances your nuclei are moving per CG step. Try > reducing your MD.MaxCGDispl if many of them are moving that far. It'll > increase the number of CG steps you'll need, but it might stabilise your > system. > > > Edan. > > Cherry Y. Yates wrote: > > <snipped> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
