[QE-users] Adsorption studies

[Hande Toffoli]

Dear Paolo

thanks for your detailed information and sorry for the late reply.
>

No worries.


> Actually I found out the mistake. When I performed optimization of the
> slab surface alone I kept fix some atoms position.
>
> By the way, I thought to implement van der Waals corrections (!vdw_corr
> ='grimme-d3'). Can I use such correction with any pseudopotentials?
>
>
Sure. The Grimme family of corrections only depend upon nuclear coordinates
so they should work with all pseudopotentials.

Best
Hande
-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06800, Turkey
Tel : +90 312 210 3264
https://www.compmatsci.com/
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