[Smeagol-discuss] Convergence

[Christian Santiago Helman]

Dear Ivan,
First at all, thanks for your suggestions, let's  clarify
> Just as a clarification: did the SIESTA calculation converge for both
> ferromagnetic and antiferromagnetic?
Both converge with SIESTA and also the Ferromagnetic calculation with
SMEAGOL.

I change MixSCF1 to TRUE and no present appreciable loose of charge. However
still without converge. I paste the tail of buffer.out and maybe can suggest
something.
Thank you!

siesta:  742   -24158.9917   -24156.9110   -24156.9110  4.65948  1.67055
0.00000
siesta:  743   -24163.0123   -24163.1561   -24163.1561  3.78361  0.95474
0.00000
siesta:  744   -24167.4128   -24161.8277   -24161.8277  3.66278  3.15323
0.00000
siesta:  745   -24160.4453   -24161.5182   -24161.5182  3.92038  1.91812
0.00000
siesta:  746   -24164.9195   -24162.7977   -24162.7977  3.81111  3.01683
0.00000
siesta:  747   -24160.0780   -24159.7864   -24159.7864  4.87890  0.45763
0.00000
siesta:  748   -24160.6820   -24160.1509   -24160.1509  3.83874  0.20810
0.00000


2008/6/2 Ivan Rungger <runggeri at tcd.ie>:

> 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
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Smeagol-discuss mailing list
> > Smeagol-discuss at lists.tchpc.tcd.ie
> > http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>
>
> --
> =================================================
> Ivan Rungger,
>
> School of Physics and CRANN,
> Trinity College Dublin,
> Dublin 2,  IRELAND
> Phone: +353-1-8968454
> Email: runggeri at tcd.ie
> =================================================
>
>
>


-- 
Lic. Christian Helman
Unidad de Actividad Física
Centro Atómico Constituyentes-CNEA
Tel:++54-11-6772-7102
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://lists.tchpc.tcd.ie/pipermail/smeagol-discuss/attachments/20080606/645019f9/attachment.html