POSCAR single layer phosphorene

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
vasp_user000
Newbie
Newbie
Posts: 1
Joined: Tue Jan 10, 2017 3:31 am

POSCAR single layer phosphorene

#1 Post by vasp_user000 » Mon Jul 08, 2019 5:54 pm

Hi,

I have a cif file of black phoshorous and I need to make a POSCAR containing single layer phosphorene.
Could you please advise me how to make the single layer phosphorene from the cif file?

Thank you
Top
aohara
Newbie
Newbie
Posts: 16
Joined: Sat Apr 16, 2016 5:54 am
License Nr.: 5-225

Re: POSCAR single layer phosphorene

#2 Post by aohara » Thu Jul 11, 2019 6:46 pm

One of the most straightforward ways to do this is to use a program like VESTA (http://jp-minerals.org/vesta/en/) which is freely available. This will read in a cif file and allow you to export it in the POSCAR format. The program will also allow you to manipulate the structure (make supercells, defects, etc), plot charge densities, amongst other things.
Top
Post Reply

Return to “Using VASP”