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
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luke419
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atomic stress tensor
Last edited by luke419 on Fri Apr 06, 2012 5:41 am, edited 1 time in total.
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admin
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atomic stress tensor
the stress tensor of the cell (not on atoms) can be calculated by setting ISIF (please have a look at the manual).
Last edited by admin on Wed May 09, 2012 4:29 pm, edited 1 time in total.
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pblanko
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atomic stress tensor
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.
Last edited by pblanko on Tue May 15, 2012 9:35 am, edited 1 time in total.
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maartendft
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atomic stress tensor
grep "in kB" OUTCAR
Last edited by maartendft on Tue May 15, 2012 9:00 pm, edited 1 time in total.