Author Topic: Born effective charges  (Read 9897 times)

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Offline Petr Khomyakov

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Re: Born effective charges
« Reply #15 on: November 1, 2017, 11:01 »
It is not a problem of setting the lattice vector in the z(c)-direction. Your setting for that might be good enough.

The problem is that you have to first get an idea of what is the physical meaning of Born charges for 3D and 2D systems, as well as their definition, then go through the BEC_r.py script and modify it according to the definition for 2D systems.

Offline Ulrik G. Vej-Hansen

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Re: Born effective charges
« Reply #16 on: November 1, 2017, 14:49 »
I can add that I get a value of 3.1 when I use the approach outlined in the tutorial, with the modifications mentioned by Petr.

Offline Kim_W

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Re: Born effective charges
« Reply #17 on: November 7, 2017, 03:25 »
Can you send relevant script to my email?   jndxwj@foxmail.com

Offline Ulrik G. Vej-Hansen

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Re: Born effective charges
« Reply #18 on: November 7, 2017, 13:14 »
I will post it here, so others can also benefit from it.