Collinear spin polarized Transiesta calculation
I am trying to calculate the transmission function for a single molecule junction, where the molecule is a biradical (with singlet open shell or/and triplet ground state).
First, I carried out a geometry optimization of the junction with siesta, by means of a collinear spin polarized calculation:
SpinPolarized .true.
Spin.Total 0
Spin.Fix .true. #true can ve only used for colinear spin polarized calculations
%block DM.InitSpin
134 +
142 +
%endblock DM.InitSpin
Then, when I try to perform the Transiesta calculation, I got the nex error for both electrodes:
ERROR: Electrode: Left Electrode, nspin = 1 transiesta, nspin = 2
ERROR: Electrode: Right Electrode, nspin = 1 transiesta, nspin = 2
I can not impose spin on the electrodes, because the spin are on the molecule.
Is there any way to solve this?
Thanks in advance
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- Solved by:
- Sandra Rodriguez
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