[QE-users] Metal-substituted semiconductor: treat as metal or insulator for phonons

[Christoph Wolf]

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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