### ngkpt for geometry optimization

Posted:

**Mon Feb 25, 2019 3:32 pm**Hello,

I'm very new to planewave calculations; all of my experience is gaussian basis sets. I'm trying to get a feel for the kpoint grid. If all I want to do is geometry optimization of a slab of copper with a molecule absorbed to the surface, how should I be setting my ngkpt? Is it out to have a sparse grid such as:

ngkpt 1 1 1

Or should I have more points?

Thanks,

Stacey

I'm very new to planewave calculations; all of my experience is gaussian basis sets. I'm trying to get a feel for the kpoint grid. If all I want to do is geometry optimization of a slab of copper with a molecule absorbed to the surface, how should I be setting my ngkpt? Is it out to have a sparse grid such as:

ngkpt 1 1 1

Or should I have more points?

Thanks,

Stacey