[gpaw-users] Problem with Mixer in Transport Calculator

[Sebastian Caicedo Davila]

Hello GPAW users,

I have found a small problem with GPAW’s transport calculator. I’m working with amorphous material sandwiched between two gold electrodes. The system itself is difficult to converge, but setting the mixer to mixer=Mixer(0.01, 5, 100) helps the system to converge neatly (I tested with the GPAW calculator).

When I input this setting into the Transport calculator, it is not reflected in the calculation, and makes the sc convergence really slow. The guess steps won't converge (the only difference with the normal GPAW calculation is the Mixer, which in the output is different than the input). I first tried it with version 0.11.0 which is the one I usually use, but even one I move to the latest version, the problem persists. I attach Input and output files, so you have a reference. In the Lead calculation, lines 150 to 153 you can see the configuration of the Mixer mixer=Mixer(0.1, 5, 100) is not the one in the input. The scattering region, as you see, doesn’t even come close to converge.

The problem can also be seen in a non self consistent transport calculation, where the system will never reach convergence.

I don’t know if any of you have had the same problem, and it will be really helpful for me if it can get fixed.

Best regards,

Sebastian Caicedo-Davila
Research Assistant
Department of Electrical Engineering
University of Andes
Colombia
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