[Smeagol-discuss] giving atom index in non-colinear calculations

[Ivan Rungger]

Hello Asa,

  for both left and right lead you have to initialize the spin from atom
1 to 8, and in the scattering region for an up-down configuration you
have then to initialize atoms 1 to 8 with +, and 13 to 20 with -.
SMEAGOL knows that atoms 13 to 20 in the scattering region are
equivalent to atoms 1 to 8 in the right lead (this is always assumed).

Cheers,

 Ivan

asa aravindh wrote:
>
> Hi friends,
>
> While doing transport calculation for the fe-mgo-fe system with 
> different spin orientation for the left and right lead, I came across
> an error message.
> In the left lead I have given 8 fe atoms and intitalised the spin as +
> for  atom numbers 1 to 8
> then in the right lead I have given 8 fe atoms starting from 13 to 20 
> and hav given spin - in the DM Init spin block .
> But en error message showed
> "intdm: ERROR: Bad atom index in DM.InitSpin, line"
> so what is the right preocedure to index atoms if we do calculations
> with different leads?/ or can I give right lead  atom index also as 1
> to 8.. in that case how can give the right lead atoms index correctly
> in the scattering part??
> Can anybody tell me what is the correct way ..........
> thanks in advance
> Asa
> -- 
> Assa Aravindh.S
> Research Scholar
> Theory and Computational Studies Section,
> Material Science Division, IGCAR, India
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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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