I ran Bader analysis on VASP and I have ACF.dat file, I can see the charge value of different atoms according to my POSCAR. I also know the charge value for O atom but how can I find bader charge of O atom in MO6?
The valence electron no. for oxygen is taken to be 6 if you are using pseudopotentials supplied by vasp as given in this website: https://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html
Inside ACF.dat file, it must have value in CHARGE column more than 6 as oxygen is electronegative. If it is let 6.5, subtract 6 from 6.5 which equals 0.5 that is the charge transferred from M to each O. If the charge transfer in each O is different, then take average of all the values. Similarly, you can also see which metal has what valency and how much charge it lost by subtracting the charge no. given in CHARGE column of ACF.dat file from its original valency.
Hi,
The step by step procedure to perform the Bader charge analysis using VASP and charge density difference plot using VESTA is clearly explained in a Youtube channel. You can find it here:
https://www.youtube.com/watch?v=UxPrN7KcswA
https://bit.ly/2UtvbHE
Best,
Rasoul
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms