[Smeagol-discuss] FixSpin not working?

[Ivan Rungger]

Dear Carmen,

    unfortunately smeagol can not do fixed spin calculations at the moment.

Cheers,

 Ivan


Carmen Herrmann wrote:
> Hi,
>
> if anyone has some experience with running Smeagol for
> spin-polarized systems, I would be very happy if he or she
> could help me with the following problem:
>
> As a first simple test job, I would like to calculate a I-V curve
> for a hydrogen molecule between two gold wires,
> H2 having different spin states. For the triplet transport calculation,
> I get a spin polarization for the converged MOs which
> is very close to zero, although I specified
> SpinPolarized                   T
> FixSpin                         T
> TotalSpin                       2.0
>
> If I run the  same input file leaving out any transport keywords
> with either Smeagol or Siesta 1.3, I get the desired spin polarization
> close to 2.0.
>
> Any ideas on what I might want to change in the input will be
> greatly appreciated.
> Please find the in- and output files attached.
>
> Best regards,
> Carmen Herrmann
>
> -----------------------------------------
> Dr. Carmen Herrmann
> Department of Chemistry
> Northwestern University
> 2145 Sheridan Road
> Evanston, IL 60208-3113
> USA
> TEL +1-847-467-4984
> FAX +1-847-467-4996
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Smeagol-discuss mailing list
> Smeagol-discuss at lists.tchpc.tcd.ie
> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss


-- 
=================================================
Ivan Rungger,

School of Physics,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-6088454  
Email: runggeri at tcd.ie

=================================================