QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jalmeida on November 21, 2023, 15:35

Title: Optimization in OneProbe Configuration
Post by: jalmeida on November 21, 2023, 15:35

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

Title: Re: Optimization in OneProbe Configuration
Post by: Anders Blom on December 1, 2023, 21:06

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.

Title: Re: Optimization in OneProbe Configuration
Post by: jalmeida on December 15, 2023, 11:36

I got it, Thank you!