[Smeagol-discuss] FixSpin not working?

[Carmen Herrmann]

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

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