Dear Prof. Marks, Thank you very much for your answer !! All the best, Luis
2015-07-15 21:26 GMT-03:00 Laurence Marks <l-ma...@northwestern.edu>: > I don't think I can give a complete answer, but I will make one point. It > can easily happen that the energy convergence appears to be OK, but the > charge convergence is not. The reason is that the energy convergence is > measured as a change in energy over the last few iterations, whereas the > charge convergence is based upon the difference of the initial and final > densities in the current cycle. If, for whatever reason, the mixer is only > taking very small steps the energy can appear to have converged, but in > reality the true self-consistent solution (fixed point) has not been > reached. > > Hence I almost always add something like -cc 0.001 as a minimum level. If > I really want to be certain about the fixed point I might decrease this by > a factor of 4-10, never more than this. > > N.B., for a preconvergence before switching to MSR1a -cc 0.05 is often > good enough. > > > On Wed, Jul 15, 2015 at 7:08 PM, Luis Ogando <lcoda...@gmail.com> wrote: > >> Dear Wien2k community, >> >> I would like to know in which situations the charge convergence is >> really necessary. >> All the best, >> Luis >> >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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