Points assigned to a maxima

Bader charge density analysis

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Vishal
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Points assigned to a maxima

Post by Vishal » Wed Jun 20, 2018 8:01 am

Hello Everyone,

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

graeme
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Re: Points assigned to a maxima

Post by graeme » Wed Jun 20, 2018 3:08 pm

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.

Vishal
Posts: 7
Joined: Wed May 16, 2018 5:08 am

Re: Points assigned to a maxima

Post by Vishal » Wed Jun 20, 2018 3:25 pm

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

graeme
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Re: Points assigned to a maxima

Post by graeme » Wed Jun 20, 2018 4:46 pm

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.

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