Ions adsorption on 2D surfaces

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


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manoj_wijesingha
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Ions adsorption on 2D surfaces

#1 Post by manoj_wijesingha » Thu Oct 17, 2024 3:46 pm

Hello colleagues,
I need to know that how we can use VASP for charged systems for example adsorption of ions (anions and cations) on 2D surfaces? Is that enough to use NELECT according to the charged systems?
Thank you.


fabien_tran1
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Re: Ions adsorption on 2D surfaces

#2 Post by fabien_tran1 » Fri Oct 18, 2024 7:32 am

Hi,

Calculations on charged systems need special care, and more particularly for low-dimensional systems. A guidance can be found at Electrostatic corrections. Other useful information may also be found on the the pages listed at Electrostatics. Maybe relevant for you particular case, note that improvement regarding the treatment of charged low-dimensional systems should be available in the upcoming VASP release.


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