<p>You do not provide enough information, so all amyone can do is guess.</p>
<p>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.</p>
<div class="gmail_quote">On Jun 21, 2011 8:40 PM, "Md. Fhokrul Islam" <<a href="mailto:fislam@hotmail.com">fislam@hotmail.com</a>> wrote:<br type="attribution">> <br>> Hi Prof Blaha,<br>> <br>> I optimized a slab using mini and it worked fine (forces on atoms were reasonably small) . <br>
> But when I used the optimized structure from mini calculations and run scf calculations (with <br>> energy and charge convergence) the forces on atoms increases even after energy is converged. <br>> So my questions are:<br>
> <br>> 1. why forces increases even though I am using exactly the same structure from mini calculations?<br>> <br>> 2. how does it effect the calculated properties such as DOS, magnetic moments? I mean should I<br>
> trust these numbers that I have calculated from scf calculations?<br>> <br>> I have tried looking for the answer in the mailing list but unfortunately I couldn't find one. I would<br>> appreciate any comment from you.<br>
> <br>> <br>> Thanks,<br>> Fhokrul<br>> <br>> <br></div>