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

[Laurence Marks]

Maybe try running as (after changing to MSR1a)

runsp_lapw -p -cc 0.0001 -ec 0.0001 -NI

If that still stops, send me (private email) the :log file, case.dayfile
and case.scf .

N.B., for a force of 1mRyd/au the positions of the atoms will be accurate
to about 0.1 au (rough number as an overestimate), in other words the error
in the energy is about 1e-4 Ryd.which is small. This is also an
overestimate. Unless you want to calculate phonons there is not a lot of
meaning to converging the forces to much better than 1mRyd/au -- nothing
changes except for the number of electrons you have burned up.

On Thu, Nov 20, 2014 at 3:19 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

>  Hi, Prof. Laurence:
>
>
> The version I'm using is wien14. So it should not be this issue. Do you think which file may give your more information to locate the problem? BTW, the case I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a substitutional nickel in the center. The replaced atom is carbon.
>
>
> I really appreciate your help,
>
> Wenhao
>
>
> ----------------------------------------------------------------------
>
> Which version are you using? In earlier versions is was possible that MSR1a
> stopped prematurely if the energy appeared converged, but I believe that
> was cured. Otherwise I do not have enough information to comment.
>
> On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao <wenhao... at uiowa.edu> wrote:
>
> >  Hi, Prof. Laurence:
> >
> >  Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And
> > this problem still shows up, is there any other possible mistakes I made?
> > Or is there a method to ignore the stopping criterion in runsp_lapw? Then,
> > I can decide when to stop by myself maybe.
> >
> >  Best,
> > Wenhao
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern Universitywww.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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-- 
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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