Also, this will require at the very least DFT+U or hybrid.

Last, Mn is one of the trickiest (and hardest) pseudopotentials - make
sure you trust the results.

nicola

-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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