[Wien] Another question about the stop criteria of MSR1a mode

[Laurence Marks]

The stopping criterion for MSR1a is in fact in the 1st line of case.inM, it
is not what is in -fc (at least at the moment)

This might be something appropriate to change at some stage.

On Thu, Nov 20, 2014 at 2:15 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

>  Hey, guys:
>
>  I have a question about the MSR1a calculation. Earlier, I did a fix spin
> momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a
> support for -min flag so that it won't stop according to the force
> convergence we gave it. But just due to this issue, I achieved a extremely
> small force convergence(less than 0.0001 mRy/a.u.) after hundreds of
> cycles(it will run forever as long as I don't stop them).
>
>  And in the same case but using runsp_lapw, I used MSR1a mode and set the
> force convergence to 0.01 mRy/a.u. It will stop at around 1 mRy/a.u. after
> only 30 cycles. I'm confused about the stop criteria of runsp_lapw. I
> believe it should be able to reach such a extremely small force convergence
> as well. However it just stops before reaching the target convergence...
>
>  Can anyone give me some ideas? I appreciate any comments and
> suggestions. If this is a case-by-case problem and more information is
> needed, I'll post my data later.
>
>  thanks in advance.
> Wenhao
>



-- 
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
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