You do not provide enough information, so all amyone can do is guess.
My guess: you are confusing the valence corrected forces (total at the end of case.scfm) and the uncorrected forces (partial). Mini works with the corrected forces. On Jun 21, 2011 8:40 PM, "Md. Fhokrul Islam" <fislam at hotmail.com> wrote: > > Hi Prof Blaha, > > I optimized a slab using mini and it worked fine (forces on atoms were reasonably small) . > But when I used the optimized structure from mini calculations and run scf calculations (with > energy and charge convergence) the forces on atoms increases even after energy is converged. > So my questions are: > > 1. why forces increases even though I am using exactly the same structure from mini calculations? > > 2. how does it effect the calculated properties such as DOS, magnetic moments? I mean should I > trust these numbers that I have calculated from scf calculations? > > I have tried looking for the answer in the mailing list but unfortunately I couldn't find one. I would > appreciate any comment from you. > > > Thanks, > Fhokrul > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/2447531d/attachment.htm>
