Structure optimization under an electric field

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wuzhang
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Structure optimization under an electric field

#1 Post by wuzhang » Tue Nov 03, 2020 5:28 pm

Dear VASP team and users,

I want to study the role of ion relaxation driven by an electric field in a system of MgO/Fe/MgO. I use the dipole layer method implemented in VASP. I use a well-optimized structure as a starting point and re-optimize it under an electric field (E=0.2 V/A). I found the reoptimized structure doesn't change very much. I am wondering is the force under electric field correctly implemented in VASP?

Thanks,

ferenc_karsai
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Re: Structure optimization under an electric field

#2 Post by ferenc_karsai » Wed Nov 04, 2020 7:13 am

Please upload all necessary files of your calculation according to the forum guidelines.

wuzhang
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Re: Structure optimization under an electric field

#3 Post by wuzhang » Wed Nov 04, 2020 7:29 am

Hi, I uploaded my files here.
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wuzhang
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Re: Structure optimization under an electric field

#4 Post by wuzhang » Sat Nov 07, 2020 7:57 pm

Could anyone help or provide some advice? Thanks.

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