Optimization in OneProbe Configuration

[jalmeida]

Hello 

I am trying to optimize a system surface+molecule using SurfaceConfiguration instead of slab method. However, I don't know the right way to proceed for the optimization. The calculator needs to be DeviceLCAOCalculator, but for optimization seems that I cannot use OptimizeDeviceConfiguration class. If I use the OptimizeGeometry I still need add constrains by myself to fix the atoms from left electrode and the electrode repetition?

For writing the input, comparing with two probe configuration script, the only difference is the boundary conditions, right?

Best,
Joseane

[Anders Blom]

Yes, I suppose you have to do this manually, and the procedure you indicated is correct. Probably the boundary conditions are not too critical for the geometry optimization, so it might be easier to use FFT anyway, provided you have enough vacuum above the surface.

[jalmeida]

I got it, Thank you!