[Smeagol-discuss] Convergence

[Christian Santiago Helman]

 Dear everyone,

I have a  system with 27 atoms in the scattering region. The system has
already converge in SIESTA but doesn't converge with the antiferro
configuration (the right lead's spin opposite to the left one), the ferro
system (all spin parallel) is converged . The k-grid use is 10x10x1.

My first try with smeagol i use the same parameters than converged SIESTA
(EMTransport=F).

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.

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.

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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