[Smeagol-discuss] Convergence problem

[Ivan Rungger]

Hello Nicolas,

  can you please also send the CHR and buffer.out file for the input 
file you sent?

You use a value of 1e-6 as tolerance for convergence DM.Tolerance, but 
this is too small for smeagol. Usually we converge the code to 1e-4. I'd 
say for most cases once you get below 1e-3 the results are already more 
or less OK, and once you get to 1e-4 they are for sure converged. I 
think if you use very well converged leads then it should be possible to 
converge to 1e-5, but I think you will never get to 1e-6.

Cheers,

 Ivan

Nicolas Leconte wrote:
> Hi all,
>
> This question has been raised several times on the mailing list. I 
> tried several of the suggestions given, but none seemed to work for me.
> I attach my input file.
>
> My system gets close to convergence on the *CHR file (should give a 
> value of about 1401 |e|) and the buffer.out file, but it oscillates 
> close to it without ever converging. 
>
> I tried changing my basis (DZ instead of DZP), linear mixing and 
> NumberPulay 3, 5 and 10, NSlices 0 and 1, MD.Tolerance 0.00001 and 
> 0.000001. Maybe it is related to the small smearing with the flag 
> ElectronicTemperature, but I kinda need for my spin polarized 
> calculation. The EnergLowestBound is about 3 Ry lower than my lowest 
> EigenValue of my bulk calculation for the leads, so that shouldn't be 
> the cause either. I played with the integration points (on the circle 
> 8 --> 60, on the line 8 --> 60) and the number of poles : 5 --> 20.
>
> The Smeagol version used : smeagol-1.2
>
> Any advice?
>
> Thanks in advance,
> Nicolas
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