Can Bader provide charge for each atom?
Posted: Tue Dec 16, 2014 1:38 pm
Dear Mr,
I am runing VASP calculations and using Bader analysis I find that using this command
bader -p sum_atom 1 2 3 ... CHGCAR -ref CHGCAR_sum
I can add the charge of specific atoms in my system, however at the interface (in my project) Bader boundaries around each atom is a bit large and makes my results unclear.
My question is that is it possible to force Bader to calculate the charge only around Wigner–Seitz radius of each atom (in a way similar to the command I am using above), so I can add specific atoms charge. Of cource, it wont be the total charge (since some charge would be left at interstetial) but it would work for analysing the sum of specefic atoms charge.
I tried to find other softwears that can deal with the charge of atoms but I didn't find any. In the OUTCAR, there is only the sum of the charge inside Wigner–Seitz radius. However, I need the charge of each atom to be written in CHGCAR format (i.e grid format). Can you please inform me if Bader or other methodology can do it?
Thanks in advance for your help.
Best,
Arwa
I am runing VASP calculations and using Bader analysis I find that using this command
bader -p sum_atom 1 2 3 ... CHGCAR -ref CHGCAR_sum
I can add the charge of specific atoms in my system, however at the interface (in my project) Bader boundaries around each atom is a bit large and makes my results unclear.
My question is that is it possible to force Bader to calculate the charge only around Wigner–Seitz radius of each atom (in a way similar to the command I am using above), so I can add specific atoms charge. Of cource, it wont be the total charge (since some charge would be left at interstetial) but it would work for analysing the sum of specefic atoms charge.
I tried to find other softwears that can deal with the charge of atoms but I didn't find any. In the OUTCAR, there is only the sum of the charge inside Wigner–Seitz radius. However, I need the charge of each atom to be written in CHGCAR format (i.e grid format). Can you please inform me if Bader or other methodology can do it?
Thanks in advance for your help.
Best,
Arwa