Author Topic: Making the grid finer for adsorption surfaces  (Read 55 times)

daniele.ongari

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Making the grid finer for adsorption surfaces
« on: October 01, 2019, 12:54:29 PM »
Dear iRaspa developers,
I wonder if it is possible to increase the number of grid points for the creation of the adsorption surface,
in order to make it smoother when it looks a little fuzzy.

I guess the standard grid has a spacing of ca. 0.1 Angstroms,
and I know that reducing this value would exponentially increase the number of points, potentially giving problems of memory.
However, in certain circumstances this is the only way to get a smoother surface for "diagonal" surfaces.

Thanks for your attention,
Daniele

David Dubbeldam

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Re: Making the grid finer for adsorption surfaces
« Reply #1 on: October 03, 2019, 11:56:24 AM »
Currently it is using a grid of 128x128x128. Several opties are considered in future releases:
1) an option for 256x256x256
2) Use tessellation on newer videocards to create smoother surfaces.