After doing a vasp run while setting ISIF > 1, the stress tensor will be given in the OUTCAR. I think this quantity is only useful for bulk calculation.
I am interested in the stress distribution around a defect. Can vasp give the mapping of stress around a defect?
Thank you!
The stress mapping
Moderators: Global Moderator, Moderator
-
yjwang
- Newbie
- Posts: 10
- Joined: Tue Dec 02, 2008 6:41 am
- License Nr.: 994
The stress mapping
Last edited by yjwang on Tue May 24, 2011 11:38 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
The stress mapping
the stress tensor is evaluated for the unit cell only, but it should be possible to evaluate the stress around a defect from the forces on the atoms surrounding the defect (written in OUTCAR), if you calculate them for a few representative ionic configurations
Last edited by admin on Thu May 26, 2011 4:46 pm, edited 1 time in total.