After AIMD calculation, I want to know the bader charge distribution at some certain times. But the structure has been changed far away from the initial orderly crystal structure. If I do so, whether need setting the ISPIN when starting the static calculation. It's about Fe2O3/Al interface.
hope for response.
I assume you are using VASP for your AIMD calculations. If so, you should be running the AIMD simulation with the appropiate ISPIN setting (=2 corresponding to a spin-polarized calculation) and then use again ISPIN=2 to obtain the bader charges. Best
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
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