### About the atomic partitioning volume

Posted:

**Tue Apr 25, 2023 5:21 am**Dear Baders,

I have now analyzed the atomic magnetic moment by Bader (version 1.04) analysis for VASP calculations. According to the website of Bader, I produce the core charge for the investigated system and get the CHGCAR_sum for the reference by

chgsum.pl AECCAR0 AECCAR2

Also, I have the spin density file CHGCAR_spin (CHGCAR_spin = CHGCAR_up - CHGCAR_down).

Then, I use the following command to obtain the magnetic moment for each atom.

bader CHGCAR_spin -ref CHGCAR_sum

As far as I understand, the atomic volume partitioning is obtained for this system by only analyzing the CHGCAR_sum. And then, use this atomic volume partitioning for the integral of the spin density (CHGCAR_spin) to get the atomic magnetic moment . Because, in my opinion, partitioning the atomic volume by using CHGCAR_spin makes no sense since the spin density can not correctly define the atomic volume.

However, when I use the same CHGCAR_sum file for the same system and change the CHGCAR_spin file to another similar quantity for this system, I find the atomic volume in ACF.dat is very different indicating that the atomic volume partitioning is highly relevant to the CHGCAR_spin file.

So, my question is

(1) Does the the atomic volume partitioning depend on the CHGCAR_spin file in Bader (version 1.04)?

(2) How can I do an analysis in which the atomic volume partitioning is only determined by the reference CHGCAR_sum file?

(3) If I shift the data in CHGCAR_spin with respect to the atomic structure in CHGCAR_spin and still use the CHGCAR_sum for reference, will the atomic volume in ACF.dat change?

Thanks very much.

/Guang-Ping Zhang

I have now analyzed the atomic magnetic moment by Bader (version 1.04) analysis for VASP calculations. According to the website of Bader, I produce the core charge for the investigated system and get the CHGCAR_sum for the reference by

chgsum.pl AECCAR0 AECCAR2

Also, I have the spin density file CHGCAR_spin (CHGCAR_spin = CHGCAR_up - CHGCAR_down).

Then, I use the following command to obtain the magnetic moment for each atom.

bader CHGCAR_spin -ref CHGCAR_sum

As far as I understand, the atomic volume partitioning is obtained for this system by only analyzing the CHGCAR_sum. And then, use this atomic volume partitioning for the integral of the spin density (CHGCAR_spin) to get the atomic magnetic moment . Because, in my opinion, partitioning the atomic volume by using CHGCAR_spin makes no sense since the spin density can not correctly define the atomic volume.

However, when I use the same CHGCAR_sum file for the same system and change the CHGCAR_spin file to another similar quantity for this system, I find the atomic volume in ACF.dat is very different indicating that the atomic volume partitioning is highly relevant to the CHGCAR_spin file.

So, my question is

(1) Does the the atomic volume partitioning depend on the CHGCAR_spin file in Bader (version 1.04)?

(2) How can I do an analysis in which the atomic volume partitioning is only determined by the reference CHGCAR_sum file?

(3) If I shift the data in CHGCAR_spin with respect to the atomic structure in CHGCAR_spin and still use the CHGCAR_sum for reference, will the atomic volume in ACF.dat change?

Thanks very much.

/Guang-Ping Zhang