Sorry for the prematurely sent email just before; to follow up: I can see that the Fe magnetic moment changes quite a lot but the charge does not. Is there any "trick" to force the charge to reside more on Fe? I read that constraint DFT would allow this but is not available currently in QE (I am using 6.1).
Any hint is very welcome! Thank you in advance for your time and assistance! With best regards, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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