Ferroelctric Polarization Calculation by DFPT or Berry Phase

Queries about input and output files, running specific calculations, etc.


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poorvasingh
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Ferroelctric Polarization Calculation by DFPT or Berry Phase

#1 Post by poorvasingh » Wed Oct 15, 2014 6:45 am

Which method is more reliable to calculate the spontaneous ferroelectric polarization:
1. One where P is estimated from Born Effective Charges (which are obtained used Density functional Perturbation theory) or the ...
2. One where P is obtained with the Berry phase method.

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Re: Ferroelctric Polarization Calculation by DFPT or Berry Phase

#2 Post by support_vasp » Thu Sep 12, 2024 8:41 am

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