SCF convergence issue with metal/metal interface

Asked by David Guzman

Hello Siesta users and developers,

I've been trying to calculate the transmission function of a simple metal/metal interface compose of Co(0001)/Al(111).
The objective is to use the transmission function to compute the Kapitza conductance of this laminate.
However, I didn't get to far because I have not been able to converge the SCF of the central region (metal/metal interface)
I have tried different mixing schemes and weights and nothing seem to improve convergence. I was hopping that any of you could give me a pointer as what I could be doing wrong. I have seen similar issues for metal/silicon interfaces, and other interfaces but is not clear what the solution is or even what is the origin of the problem.
Please find my input deck here https://www.dropbox.com/s/3yqjlj5r9t3idd2/Co-Al.fdf?dl=0

Thanks in advance,
David

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Launchpad Janitor (janitor) said :
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