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The stress mapping

Posted: Tue May 24, 2011 11:38 am
by yjwang
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

Posted: Thu May 26, 2011 4:46 pm
by admin
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