QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hendchem2024 on August 24, 2024, 10:42

Title: Geometry Optimization of the two-Probe System:
Post by: hendchem2024 on August 24, 2024, 10:42

I have two gold electrodes with an organic molecule between them. The length of the organic molecule is 12 angstroms. When using the OptimizeDeviceConfiguration block to optimize the system, if I enter a value for the "optimization region length" higher than 10 angstroms, a break occurs between the molecule and the electrode as shown in the attached image(2a). I ran several tests with the "optimization region length" set between 10 and 30 angstroms, and in each case, a break occurred between the molecule and the electrode. However, when I set the "optimization region length" to 10 angstroms, no break occurred as shown in the attached image(2b).
I hope you can help me understand this part and explain more about what the "Optimization Region Length" refers to