UT theoretical chemistry code forum

Hello Everyone,

Is it possible to get the coordinates of the points assigned to a maxima while performing bader charge analysis.

If you use the "-p atom_index" or "-p bader_index" the bader code will write a charge density like file with all the points assigned to each atom or each charge density maximum.

Dear Professor Graeme,

As you suggested, I ran the bader code for MgO with 4 Mg and and 4 O atoms in the supercell with the option -p atom_index. The output was a file with the name Atindex.dat. The file structure was similar to the original charge density with the only difference that there were lot of repetitions of the charge density entries. I'm not sure how this gives information about points assigned to each of the 8 atoms. Please clarify.

Thank you

Every entry in that Atindex.dat file corresponds to a cell of charge density, just as would be specified in the CHGCAR file, but instead of the value of the charge density, it contains the atom number to which that cell was assigned by the Bader analysis.