UT theoretical chemistry code forum

Hi there,

I've just started using the Bader program with VASP outputs...it's very nice by the way!

I was just wondering could you describe to me what the flags "-p sel_atom/bader" and "-p sum_atom/bader" do? I've read the short description and my understanding is that it will show you several Bader surfaces in one file...is this correct?

Also, how do you specify the volume list or range after the command?? I've tried: "bader -p sum_atom 1-12" and "bader -p sum_atom Bvol0001 Bvol0002" but I don't really know what I'm doing with this.

Your help on this trivial matter would be much appreciated!

Thanks,
Charlie

These flags control the output.

The sel_atom allows you to print the Bader volumes for a selected set of atoms. The output is a set of charge density files, one for each selected volume, with zero values anywhere outside of the selected volume. The reason for this flag is that the charge density files are quite large, and if you have a large number of atoms, the total output from printing all the Bader volumes can be too much.

Your use of the sel_atom option is correct.

The sum atom also takes a range of volumes and sums them into a single charge density file as described above. It should be used as:

bader -p sum_atom 1-2

for the example that you gave. You can also sum the charge density files manually, if you prefer, using our vtstscripts (chgsum.pl).