[Pw_forum] tot_charge flag with DFT+U calculations

[J. Park]

Dear Mostafa,

Thank you very much for your kindly reply and providing me with useful
reference.

Regards.

J. Park
Hongik Univ., Korea

2015-08-03 2:50 GMT+02:00 Mostafa Youssef <myoussef at mit.edu>:

> 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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