UT theoretical chemistry code forum

The reason this is confusing to me is because I'd anticipate the zero flux surface to reach a minimum half way between the to Li atoms, as this would be a natural place to separate atoms from each other. Also, the main reason I ran bader on the simple Li system, is because I am trying to understand ...

This is what I get with bader CHGCAR -ref CHGCAR_sum:

This is what I am getting:
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.0000 0.0000 0.0000 0.2219 0.9062 5.7771
2 1.7212 1.7212 1.7212 1.7781 1.6867 36.6511 ...

Dear Graeme,

I came across some nonphysical results upon bader analysis of a simple bcc Li metal structure. My ACF.dat file suggests that atom 1 has a zero charge and volume, whereas atom 2 has a charge of 2 and a volume of ~42.

# X Y Z CHARGE MIN DIST ATOMIC VOL ...

Dear Graeme,

Eventually I figured it out. There was some bug in the calculation that was generating errors in the CHGCAR_CuSi file. Now, it works fine and I just plotted the charge transfer, which looks as expected.

Thank you very much for your help and your time.

Best Regards,
~m

Yes I did, there are no results for spin polarization, i.e. the grid size appears only once in the CHGCAR file. As you pointed out, it is after the atomic coordinates and before the charge density.

The grid size wirtten in all three CHGCAR files is the same, i.e. 108 90 280, that's why this result is very puzzling..

Thanks for the prompt reply. I set the NGXF, NGYF, NGZF grid to be the same (108 90 280) in all three INCAR files. I chose this size from the ionic relaxation calculation for the CuSi system and relaxed the electrons with the following INCAR file (all three INCAR files are identical):

#Self ...

Dear all,

I want to perform a charge transfer calculation for a Cu-Si slab with 48 Cu atoms and 64 Si atoms. In order to make sure I have the same number of points in each I have done each calculation with the same values of NGXF, NGYF, and NGZF (108 90 280). Then, I add the CHGCAR files of Cu and ...