From the question posed by David on the Berry phase, I want to know is what are other ways to calculate Born effective charges, dielectric tensor and the polarization in the ELK code, ie I want to know also how can we study ferroelectricity in ELK code by the first principle?.
Thank you very much.
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Currently, elk does not have an inbuild functionality to compute ferroelectric polarization.
But with a little bit of handwork you can use the w90 interface with elk to compute the wanniercenters which allow you to determine the born effective charges.
best
Michael
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It's always been something we'd like to have in Elk.
The Born effective charges are not particularly difficult to implement since density functional perturbation theory (DFPT) is already done for phonons.
I'll try and get it done for the next release.
In the mean time, I'd follow Michael's suggestion and use the Wannier90 interface.
Regards,
Kay.
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Is it possible to get the Born effective charge with atomic displacement use to do the calculus in ELK ?
If yes, what is the important tag to use or File to check ?
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Hello,
From the question posed by David on the Berry phase, I want to know is what are other ways to calculate Born effective charges, dielectric tensor and the polarization in the ELK code, ie I want to know also how can we study ferroelectricity in ELK code by the first principle?.
Thank you very much.
Very good question, I'm also looking on how do to it in elk.
I will like M. mfechner to answer this question .....
Currently, elk does not have an inbuild functionality to compute ferroelectric polarization.
But with a little bit of handwork you can use the w90 interface with elk to compute the wanniercenters which allow you to determine the born effective charges.
best
Michael
Hello mfechner.
Please can you explain how to determine the Born Effective Charge using W90 and Elk ?
Or post a link that can help me to know more about.
Thank
ok.
Are peoples working on the developpement of this future or not ?
Just to know if i can contribute to the developpement of this future in Elk
It's always been something we'd like to have in Elk.
The Born effective charges are not particularly difficult to implement since density functional perturbation theory (DFPT) is already done for phonons.
I'll try and get it done for the next release.
In the mean time, I'd follow Michael's suggestion and use the Wannier90 interface.
Regards,
Kay.
Dear Brice,
currently not that I know.
best
Michael
you can find a nice intro
to that here https://arxiv.org/abs/1202.1831
and the basic idea is to compute the shift of the wannier centers for displacing each atom, which corresponds to the created electric polarization.
happy computing
Michael
Is it possible to get the Born effective charge with atomic displacement use to do the calculus in ELK ?
If yes, what is the important tag to use or File to check ?
Dear All,
Born effective charges are now available in Elk version 6.8.4. They should work with most other features of the code.
Regards,
Kay.