[Smeagol-discuss] Convergence

[Ivan Rungger]

Dear Christian,
> I change some siesta parameters like DM.MixingWeight( from 0.005 to
> 0.02) , DM.NumberPulay (from 0 to 8), DM.NumberKick (from 0 to 5)
> ,DM.KickMixingWeight (0.02) but nothing happened, i'm far away from
> the converge criteria.
When running smeagol always also add the "MixSCF1 True" option.
>
> Also the system loose charge, from 228 to 221, i change NEnergReal,
> NEnergImCircle, NEnergImLine,NPoles but the amount of charge
> calculated is independent of these parameters, always around 221.
This clearly indicates that there is something wrong, probably in the
way the leads are joined to the scattering region. For a 0-bias
calculation NEnergReal is not used, the others you can set about 32 for
an electronic temperature equal to room temperature.

Just as a clarification: did the SIESTA calculation converge for both
ferromagnetic and antiferromagnetic?  And did smeagol converge for the
ferromagnetic, but not for the antiferromagnetic configuration?
Depending on which calculations converged and which not there might be a
different problem.

Cheers,

 Ivan

>
> Any suggestions?
> thanks !!
>
>
> -- 
> Lic. Christian Helman
> Unidad de Actividad Física
> Centro Atómico Constituyentes-CNEA
> Buenos Aires - Argentina
> Tel:++54-11-6772-7102
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>
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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
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