UT theoretical chemistry code forum

hello,
I download the bader program, and want to obtain the charge of a doped Au atom in my system, so that I can judge the oxidation state of the Au atom.
In my calculation, the USPP was adopted all the time. Now I perform the 'bader CHGCAR '. But I am not sure whether the results generated can be used in my paper. Can anyone give me some instruction?

You should be pretty safe using the USPP for atoms with many electrons, such as gold. The core charge density maximum for Au should be well-represented with the valence electrons. But if the other atoms around the gold atom do not, there could be problems. The best way to access the error is to generate the total charge density using the PAW framework.

Hello
Thank your for immediate reply.
In addition, I wonder to know how to obtian the charge of some atom, with the ACF.dat file? Is there anyone simple instruction?

It's very simple: the ACF.dat file has the charge for each atom listed in a table.