PSTRESS

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
User avatar
TAT
Newbie
Newbie
Posts: 39
Joined: Thu Aug 02, 2007 7:28 pm
License Nr.: 691 5-1

PSTRESS

#1 Post by TAT » Sat May 17, 2008 8:26 pm

I want to know, Is there any other reason for that other than volume/cell shape problem using PSTRESS in MD run.
why would it be inappropriate to use PSTRESS with MD keeping into mind that I don't want to change the cell size/Volume. so again I would ask how would PSTRESS work then assuming I want to keep the volume fixed.
Last edited by TAT on Sat May 17, 2008 8:26 pm, edited 1 time in total.
Top
admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

PSTRESS

#2 Post by admin » Mon May 19, 2008 1:39 pm

The purpose of PSTRESS is to apply an external stress/pressure and to optimize the volume such that the converged volume corresponds to the equilibrium volume under that given pressure. Hence it is contradicting to keep the volume fixed and set PSTRESS.
Last edited by admin on Mon May 19, 2008 1:39 pm, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”