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

[Laurence Marks]

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-hu 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 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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