[Pw_forum] tot_charge flag with DFT+U calculations

[Mostafa Youssef]

Dear J. Park,

In principle there is no problem at all and there have been publications addressing charged defects based on Q.E. calculations employing DFT+U.  See for example:
http://pubs.acs.org/doi/abs/10.1021/jp1041316

The only practical detail worth mentioning in my opinion is that if you use fixed occupations then you are forced to specify the total magnetization of the super cell instead relying on self-constant determination of the magnetic moment.  One way to go around this is to use small smearing and then self-consistent determination of the total magnetic moment is possible (of course starting from some initial guess).

Mostafa Youssef
MIT
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