Van der wall gap engineering

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


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ahsan_javed
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Van der wall gap engineering

#1 Post by ahsan_javed » Mon Jan 22, 2024 2:48 pm

Hi, i am trying to work on van der waal gap engineering for homostructure of monolayer mos2, in which one layer is adsorbed with water i.e. as done in this paper (https://www.nature.com/articles/s41565-023-01579-w)

How to deal water adsorption in POSCAR?

alexey.tal
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Re: Van der wall gap engineering

#2 Post by alexey.tal » Mon Jan 22, 2024 3:17 pm

Hi,
In principle, water molecules should be included in POSCAR as any other atoms. Could you perhaps be more specific about what exactly you would like to use VASP for?

ahsan_javed
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Re: Van der wall gap engineering

#3 Post by ahsan_javed » Tue Jun 18, 2024 1:36 pm

I am looking to explore vander waal gap engineering as this paper had done for water. I am confused in making POSCAR

alexey.tal
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Re: Van der wall gap engineering

#4 Post by alexey.tal » Wed Jun 19, 2024 8:32 am

Hi,
The structure of the POSCAR file is documented in great detail on our wiki. What exactly do you find confusing?

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