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Hello all,</div>
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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?</div>
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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?</div>
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Thanks in advance for any insights you can offer. </div>
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Best regards,</div>
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<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">Eric Suter</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">----------------------------</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">PhD Candidate, Dept. of Physics and Astronomy</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">Center for Simulational Physics</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">University of Georgia</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">----------------------------</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">email: esuter@uga.edu</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">phone: 912-856-3071</p>
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