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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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Optimization of surface adsorbate with VASPsol #60

Closed silviobellomi closed 2 years ago

silviobellomi commented 2 years ago

Dear all,

First of all i would like to thank you for the excellent work done with the VASPsol patch, it is such a useful tool. I have a question concerning the optimization procedure of adsorbates on surfaces. From the usage.md i know that the proper workflow requires a vacuum calculation and a following implicit solvent one, starting from the vac wavecar and vac contcar. In case of an SPE calculation everything is fine. But, for an optimization, what kind of calculation should i perform as second? Can i limit to an SPE on the vacuum relaxed structure? Or should i fully (nucleas+electrons) re-optimize the vacuum result including the implicit solvent ?

Best wishes, Silvio

rhennig commented 2 years ago

Thanks for your supportive comments. You can certainly relax structures in the presence of an implicit solvent or electrolyte. As always, you should look at the structure relaxations to ensure that changes are small and physically meaningful.

silviobellomi commented 2 years ago

Thank you very much!