[Smeagol-discuss] problem regarding convergence for antiparallel spin confi

[ulman at jncasr.ac.in]

Dear All,

I have done the calculations for Nickel leads with parallel spin
configuration and these calculations have converged well. For the
calculations with antiparallel spin configuration of the leads, I
started
the transport calculations using the spin up leads files for left lead
and
spindown leads for the right lead. My calculations donot seem to
converge
at all. I tried playing around with the DMmixingweight but even that
doesnot help. The values of dHMmax go down to 6*10^-3 and then starts
increasing steadily. Sometimes the convergence blows up and even the
value
in the .CHR file changes a lot. In these calculations, while doing the
siesta run for
the scattering region of the system I just put the spin-polarisation
flag
to true, I didnot specify the spin on the parts of the leads in the
scattering region to be antiparallel by hand. Do I need to do that?

Please help me regarding this.

thanking you,

Kanchan Ulman

-- 
Kanchan A. Ulman
Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur, Bangalore - 560064
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