Query in DFPT (piezoelectric tensor calculation)

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


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prince_sharma
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Query in DFPT (piezoelectric tensor calculation)

#1 Post by prince_sharma » Wed Jul 12, 2023 6:52 pm

Dear Admin,
I have small query with regards to DFPT calculation for piezoelectric tensor calculation.
Does it calculates clamped-ion and relaxed-ion simultaneously in the OUTCAR file?
are the values after " PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z " this line are clamped-ion piezo tensor?
and
the values after " PIEZOELECTRIC TENSOR IONIC CONTR for field in x, y, z " this line are relaxed-ion piezo tensor?

Thanks

jonathan_lahnsteiner2
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Re: Query in DFPT (piezoelectric tensor calculation)

#2 Post by jonathan_lahnsteiner2 » Thu Jul 13, 2023 8:32 am

Dear prince_sharma,

For this question I would like to refer you to the vasp wiki of the tag LCALCEPS.
wiki/index.php/LCALCEPS
PIEZOELECTRIC TENSOR (including local field effects), are clamped-ion piezoelectric tensors, as stated in the wiki.

I hope this answers your question

All the best Jonathan

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