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Ab initio Calculations Using Wien2k Code

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How to do geometrical optimization of a surface structure

In this tutorial we present how to construct the surface structure using the the slab model and how to do geometrical optimization using 2 methods (MSR1a and PORT).


First:

To learn how to construct the surface structure see the following video:





Second:

To learn how to do optimiztion using MSR1a method see the following video:



Third:

To learn how to do optimization using the PORT method see the following video:


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