how the external pressure is calculated in VASP

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
fra
Newbie
Newbie
Posts: 2
Joined: Sun Jul 24, 2005 2:33 pm

how the external pressure is calculated in VASP

#1 Post by fra » Tue Aug 23, 2005 11:17 am

Dear VASP users,
I would like to have more detailed information how the external pressure i s calculated in VASP? is it by menas of virial theorem like in classical molecular dynamics programs?
Last edited by fra on Tue Aug 23, 2005 11:17 am, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

how the external pressure is calculated in VASP

#2 Post by admin » Tue Aug 30, 2005 3:38 pm

it is calculated from the averaged total stress (over the 3 components of the total stress tensor), adding the Pulay term.
Last edited by admin on Tue Aug 30, 2005 3:38 pm, edited 1 time in total.

Post Reply