I increased the fft grid to 400x100x350. However, no satisfied results are obtained.
I want to estimate the charge transfer for several dimers on Ge surface. For two equivalent dimers on the surface, they are found to have different charge at the same atom, eg. one is 4.1,the other is 4.0. And their ...
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FFT grid
Dear sir or madam
I employed vasp with bader to calculate the charge for a suface, using both PAW and LAECHG = .TRUE as you suggested. And made "bader CHGCAR -ref CHGCAR_sum"
However, the charge analysis results did not seem good.
You pointed out that selecting enough fft grid to converge the total ...
I employed vasp with bader to calculate the charge for a suface, using both PAW and LAECHG = .TRUE as you suggested. And made "bader CHGCAR -ref CHGCAR_sum"
However, the charge analysis results did not seem good.
You pointed out that selecting enough fft grid to converge the total ...