POSCAR single layer phosphorene

Questions of type "How do I calculate xxx ?"
(Open discussion, limited support from the helpdesk.)

Moderators: Moderator, Global Moderator

POSCAR single layer phosphorene

Postby 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
vasp_user000
Newbie
Newbie
 
Posts: 1
Joined: Tue Jan 10, 2017 3:31 am

Re: POSCAR single layer phosphorene

Postby 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.
aohara
Newbie
Newbie
 
Posts: 4
Joined: Sat Apr 16, 2016 5:54 am


Return to Physics questions

Who is online

Users browsing this forum: No registered users and 2 guests