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atomic stress tensor

Posted: Fri Apr 06, 2012 5:41 am
by luke419
How can I know (total) pressure or stress tensor of the cetain system using VASP?

In fact, I'd like to calclute "atomic stress tensors" of the atoms in my system.
If it is possible, would you let me know how I can obtain them (it is all right though it may not be divided by atomic volume), please?

Incidentally, how I can match the respective atomic stress tensor to each atom?
Are they shown generally in the order of atom number in structure file?

Thanks for your helps in advance.

Regards,

luke

atomic stress tensor

Posted: Wed May 09, 2012 4:29 pm
by admin
the stress tensor of the cell (not on atoms) can be calculated by setting ISIF (please have a look at the manual).

atomic stress tensor

Posted: Tue May 15, 2012 9:35 am
by pblanko
Where is the stress tensor dumped in the output files? I cannot find where it is after I enabled ISIF during a molecular dynamics run.

atomic stress tensor

Posted: Tue May 15, 2012 9:00 pm
by maartendft
grep "in kB" OUTCAR