[Smeagol-discuss] error in transmission coefficient

[Ivan Rungger]

Dear Prakash,

  the error indicates that you use a spin-polarized calculation in the
extended molecule calculation, and a non-spin-polarized calculation in
the leads (or the opposite). Both leads and extended molecule
calculation have the same value for the "SpinPolarized" fdf option.

By the way, the warning that you have indicates that you are using
k-points along the transport direction in the extended molecule
calculation, this is not necessary.

Cheers,

 Ivan


prakash parida wrote:
> Dear Smeagol Users,
>                                    we are facing problem in
> calculation of Transport  property  with graphene electrode .
> programme is terminating with the following errors in out put files
> and also i am attaching the necessary files
>
> output files
> ...........................................................................................................................................................................
> siesta:                 ===============================
> SMEAGOL                 Bias step =    0, V =  0.000 Ry
>                             Begin CG move =      0
>                         ===============================
>
> iodm: Reading Density Matrix from files
>
> InitMesh: MESH =   180 x   160 x   384 =    11059200
> InitMesh: Mesh cutoff (required, used) =   400.000   414.393 Ry
>
> * Maximum dynamic memory allocated =   337 MB
> WARNING: There are k-points along z
> ERROR: The spin at the left lead is not
> the same as in the extended molecule
> ............................................................................................................................................................................
>   
>
> could anybody help us out ,please .
> -- 
> PRAKASH PARIDA
> PHD (THEORETICAL SCIENCE UNIT)
> JNCASR,BANGALORE,INDIA
> prakashp at jncasr.ac.in <mailto:prakashp at jncasr.ac.in>
> ------------------------------------------------------------------------
>
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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
=================================================