[Wien] difference in forces from mini and scf calculations

[Laurence Marks]

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
>
>
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