QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amitwsu on March 3, 2016, 14:13

Title: adaptive KMC optimized structure.
Post by: amitwsu on March 3, 2016, 14:13

In following the aKMC tutorial - I delete all atoms except for 7 non-contiguous and then perform geometry optimization. I am seeing that my optimized geometry is coming out to be different from the one shown in the tutorial and due to this the aKMC results are very different. I tried a few times but I am having no luck reproducing the results of the tutorial. I am not seeing island formation on the Pt surface.

Can anyone please share with me the starting Pt structure either in the form of image or Python file so I can see which 7 atoms to keep in the starting structure. Also it would be helpful if you can share the geometry optimization script so I can see if there are differences due to optimization.

If needed I  can post some screenshots.

Thanks for your help.
Amit

Title: Re: adaptive KMC optimized structure.
Post by: Jess Wellendorff on March 8, 2016, 08:24

The attached script should contain the initial configuration.

Title: Re: adaptive KMC optimized structure.
Post by: amitwsu on March 8, 2016, 16:54

Thank you! I will give this a try.
Amit