UT theoretical chemistry code forum

Hi

In one of the discussions on the minimum distance in the ACF.dat and the RCORE in the POTCAR file, you said the unit of RCORE is Bohr. Is the unit of minimum distance in ACF.dat Bohr or angstrom?

I'm have a transition metal clusters like Pt on carbon surface like graphite. Is there a way to check if the Bader charges on the carbon in the support and Pt clusters is correct?

All distances are reported in Angstroms.

The second question is trickier. To make sure there are no problems with the charge density, you can start by using harder pseudopotentials (if they exist). Even better would be to use an all-electron code to get a very accurate charge density grid.

With respect to the analysis, there are some other options, although this might require converting the charge density files to a different form. There is a Bader analysis as part of the Dacapo package, another with the Gaussian package, Bader's AIM code, and probably several more.

These are pretty vague suggestions, but it would be interesting to know if you make any progress with verification techniques.

Actually, another simple check is to use a program such as vaspview or vmd to visualize the Bader volumes. They should surround each atom, with surfaces roughly bisecting the atomic bonds.

[quote="graeme"]Actually, another simple check is to use a program such as vaspview or vmd to visualize the Bader volumes. They should surround each atom, with surfaces roughly bisecting the atomic bonds.[/quote]

Is this described somewhere? I.e. how would one visualize the Bader volumes in Vaspview or VMD?

If you ask the bader code to print out the atomic volumes (or one that you are interested in), you can load this charge density file into a viewer. There will only be charge density written in the selected atomic volume, so you can visualize the volume by choosing a low isosurface value in your visualizer.

Hi, I am comparinge the Bader volumes of F- in different salt solutions, and am trying to generate some figures of the volumes themselves. Is there a way to print the Bader surfaces for a single atom?

Thank you,
Austin

Also how can I load the sufaces file into VMD?

There are a number of posts about this. Here is a recent one:
https://theory.cm.utexas.edu/forum/view ... dex#p18315