Density Cube File Boundaries

[sbembenek18]

How can I extend the grid boundaries for the density (cube file) calculation?

[MtoLStoN]

In fact, a manual extension of the grid boundaries is not possible with the current version of xTB. Based on your feedback, I just implemented the possibility of changing the default boundary offset with a detailed xtb input file (see PR #805). The input file (e.g. xtb.input) should look like this:

$cube
   boff=3.0

You can then call xtb with xtb inp.xyz --input xtb.input. The default value for boff is 3.0. You can find more information about the cube files and about the detailed xTB input in our documentation.

This enhancement will be available in the next minor release. If you want to use it right away, I would suggest giving our bleeding edge version a try, as soon as the PR is merged (which will be soon). Please note, however, that, while we try to keep everything stable at all times, this version is only minimally tested.

All the best

Marcel

[sbembenek18]

Thanks very much.

[sbembenek18]

I was looking to get version 6.6.1 but didn't see a conda install version in conda-forge.

[sbembenek18]

Actually, the binary works perfectly! Look forward to using the adjustable cube boundaries.