Pressure vs normalized volume plot in VASP????

To share experience including discussions about scientific questions.


Moderators: Global Moderator, Moderator

Locked
Message
Author
asgharali_jan
Newbie
Newbie
Posts: 12
Joined: Sat Mar 02, 2024 7:31 am

Pressure vs normalized volume plot in VASP????

#1 Post by asgharali_jan » Wed May 01, 2024 8:31 am

which calculation i have to do and which tags i jave to set for get pressure vs normalized volume plot using vasp?
any concern about kpoints?
I have attached example of pressure vs volume plot


Thanks in advance
You do not have the required permissions to view the files attached to this post.

fabien_tran1
Global Moderator
Global Moderator
Posts: 419
Joined: Mon Sep 13, 2021 11:02 am

Re: Pressure vs normalized volume plot in VASP????

#2 Post by fabien_tran1 » Wed May 01, 2024 8:58 am

In short, you need to do calculations at different volumes. Then, the pressure is given by minus the derivative of the energy with respect to the volume. A recommendation is to read more literature in the field of quantum simulation of materials.

In order to get acquainted with VASP, a good starting point is to have a look at the tutorials and videos at the following link: https://www.vasp.at/learn/

Locked