[QE-users] VC-relax in polar materials

[Eric Glen Suter]

Hello all,

I'm attempting to apply DFT calculations to a ferroelectric phase of a material. Are there special considerations to pay attention to when doing structural calculations on system like this? For instance, do we expect that a standard vc-relax will find a ferroelectric state of the material?

I've seen some discussion on the use of the Berry phase options to calculate the polarization of the material, but is that necessary to include in order to get a satisfactory structure?

Thanks in advance for any insights you can offer.

Best regards,

Eric Suter

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PhD Candidate, Dept. of Physics and Astronomy

Center for Simulational Physics

University of Georgia

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email: esuter at uga.edu

phone: 912-856-3071
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