UT theoretical chemistry code forum

Hi,

I tried Bader charge analysis and did not get proper results. So I have a couple of questions.

1. Does this software work for calculations performed with gga pseudopotentials?

2. Can anyone tell me an initial guess for mesh for a unit cell size of 20 by 20 by 20?

3. How much importance does RWIGS have on the charge computation? Should I spend time on getting the right radii?

Thanks

1. In order to get core charges, you need the latest version of vasp and must use the PAW potentials (which can be used with GGA). The core charges are not always essential, but it makes the analysis much better.

2. A good first guess is to use a grid that is twice as dense as the default value printed in the OUTCAR.

3. There is no RWIGS value for the Bader analysis. Specifying this value in the INCAR makes no difference to the analysis.