I actually want to have few water molecules on graphene sheet in a POSCAR file format so that I can run DFT calculations in VASP. I tried this in VESTA where I added a water molecule on Graphene but could not succeed to export the water-graphene POSCAR from there. Anyone has any idea? I am sure someone definitely has done that.
If you want to know in more details about the structure I am talking about, please have a look here: Article DFT Studies of the Interactions of a Graphene Layer with Sma...
Try using QuantumWise' Virtual Nano Lab. Its user friendly. Once done constructing/developing the structure, you can export that file in the form of a POSCAR for VASP simulations.
Here is the link to the website: https://quantumwise.com/
Hi Nakul, thanks! Is VNL free to use? Does not it require a paid subscription?
Hi,
here should be no problem with exporting from VESTA. Just go to File/Export Data/ and then select VASP(POSCAR;.vasp) from the dropdown menu.
Ciao, Michael
Dear Tanmoy,
you can do what Michael suggested (easy way) or if you have Material Studio, you can do the following also:
1) Get your structure ready in Material Studio,
2) Save file using CASTEP module,
3) Open .cell file (you can get cell matrix and coordinates)
4) Open an old POSCAR file in notepad++, get cell matrix from .cell file and replace in old POSCAR. Similarly, replace your coordinates.
5) Make other necessary changes such as no. and type of atoms after cell matrix.
6) You got a new POSCAR.
But, only if you have Material Studio with CASTEP module.
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