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Van der wall gap engineering
Posted: Mon Jan 22, 2024 2:48 pm
by ahsan_javed
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?
Re: Van der wall gap engineering
Posted: Mon Jan 22, 2024 3:17 pm
by alexey.tal
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?
Re: Van der wall gap engineering
Posted: Tue Jun 18, 2024 1:36 pm
by ahsan_javed
I am looking to explore vander waal gap engineering as this paper had done for water. I am confused in making POSCAR
Re: Van der wall gap engineering
Posted: Wed Jun 19, 2024 8:32 am
by alexey.tal
Hi,
The structure of the
POSCAR file is documented in great detail on our wiki. What exactly do you find confusing?