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

[Hu, Wenhao]

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 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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