[Pw_forum] tot_charge flag with DFT+U calculations

[J. Park]

Hi, all:

I have one question on the flag "tot_charge" in DFT+U calculations.

I need to do a calculation for doped systems by using the "tot_charge" flag
and also need DFT+U correction.
However, I am wondering whether or not the control of total charge in
system via "tot_charge" flag is compatible with DFT+U formalism.

Is there no problem conceptually or practically when I use both the
tot_charge flag and DFT+U-related flags?

Regards.

J. Park
Hongik Univ., Korea
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