QuantumATK Forum
General => News and Announcements => Topic started by: Umberto Martinez on April 29, 2014, 10:03
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New tutorial online, check it out!
Pt diffusion on Pt surfaces: NEB calculations (http://quantumwise.com/publications/tutorials/mini-tutorials/245)
In this tutorial you will learn how to perform Nudged Elastic Band (NEB) calculations to investigate diffusion or reaction barriers.
As an example, you will calculate the diffusion barrier of a single Pt adatom on flat and stepped Pt surfaces.
General rule: always check the ATK Reference Manual (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/index.html) to have more details about all the parameters used in the tutorial.
In this case the NudgedElasticBand class and the OptimizeNudgedElasticBand function.