Hi,
I think you are missunderstanding the distance axis of the
pseudopotential components: r=2 (a.u.) means 2 Bohr, which is
about 1 Angstrom.
Regards,
Roberto
On 06/22/2015 05:17 PM, [email protected] wrote:
Dear users
My name is William Sosa the purpose of this email is
about of some problems with SIESTA, specifically i am studing the spin
electronic transport in 1D systems, I have a problem with the
pseudopotential GGA for short interatomic distances (about 2 Angstroms) in
the Ni-Ni and Fe-Fe bonds since the pseudopotentials in the database are
for greater distances, Are there some pseudopotential for these distances?
Also I want know if is possible fix the spin in the electrodes for
TranSIESTA calculations?
Thanks you for your help.
Regards,
William Sosa.
|---------------------------------------------------------------------|
