How do I calculate piezoelectric constants within VASP?

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Daniel Smykowski

Please tak a look on this example

http://cms.mpi.univie.ac.at/wiki/index.php/Dielectric_properties_of_SiC

Pengfei Ou

Dear Berna,

I also have the same question. As it is stated in the VASP, using the tag LEPSILON = .TRUE. will only include the ion-clamped contribution to the piezoelectric tensors. But in the VASP Manual, Section 6.72.4, there a description:

Furthermore, the routine calculates the Born effective charge tensor (dynamical charges) and electronic contribution to the the piezoelectric tensor ,

and prints them after BORN EFFECTIVE CHARGES (in e, cummulative output)

and PIEZOELECTRIC TENSOR for field in x, y, z (C/mˆ2)

says the electronic contribution is also calculated. It is very confusing.

As in some references, the author always stated that the piezoelectric tensors are obtained as the sum of ionic and electronic contributions.

If you have any progress on this problem, please let me know.

Best

Thanks, Daniel.

I have already read this example before. And in this example, only the ionic contributions to the piezoelectric tensor is included, without considering the electronic contribution. So I still wonder how to calculate the electronic contribution?

If I am wrong, please let me know.