[Smeagol-discuss] running example file

[Ivan Rungger]

Dear Asa,

   this problem is usually due to a small bug in the siesta.1.3 version.
Did you apply the patch available on the download page to the smeagol
code? One of the changes of the patch is that this small bug is fixed.
If you have applied the patch and the problem is still there, I will try
to run the example and see whether it runs.

Cheers,

 Ivan


asa aravindh wrote:
> Dear all,
>  I am a new user of smeagol. When trying to run the Fe.fdf example
> file in the smeagol.1.0b/Examples directory in parallel,  I am getting
> the following error in the output.
> -------------------------------------------------------------------------------
> * Maximum dynamic memory allocated =    11 MB
> stepf: Fermi-Dirac step function
>  FERMID: ITERATION HAS NOT CONVERGED.
>  FERMID: QTOT,SUMQ=   8.00000000000000      NaN
> ---------------------------------------------------------------------------------
> and the programme apparently stops at this point
> But when I run the siesta version 2.0, this error is not coming ..
> Can anybody please tell me what may be the possible reason for this
> Thanking you,
> Asa
>
> -- 
>
> ------------------------------------------------------------------------
>
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-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================