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 <[email protected]>: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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