Ghost atoms, relaxation, workfunction

[Dhirendra]

Hi,

I am getting the problems in relaxation when I include the ghost atoms. so,

How accurate the surface relaxation without ghost atoms?
And also how accurate the Workfunction calculations without ghost atoms?

Also, without ghost atoms, is it expected that with the basis set the workfunction of a metal changes significantly?

[Jess Wellendorff]

For work function calculations, the ghost atoms are most important for the actual  work function calculations, less important for the geometry optimization. In general, including ghost atoms is crucial to get an accurate work function. Hard to say what the basis set dependence is, most likely system dependent...

[Dhirendra]

Thanks Jess,
If I want to use an alternate way of modifying the basis, can you suggest me which parameter to look for?

[Dhirendra]

Gentle Reminder.

[Anders Blom]

The alternative to using ghost atoms is to extend the range of the basis functions.

Look for the keyword "radial_cutoff_radius" in the basis set definition (if you select Script detail = Show defaults in the Script Generator, these will be written to the script).