Dear colleagues, Thank you all very much for your input which was a great help. With regard to the last hint (distortion of the octahedral configuration and HSE) I wanted to ask if there is a "correct" strategy to find the (Jahn Teller) distorted configuration.
I tried to replace the Fe iron for example in x and y direction preserving z coordinate and relax the system to 1e-6 a.u. residual forces but the system always "pops back" into the original configuration with the Fermi level inside the band. Thanks again to everyone and with best regards, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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