Query in DFPT (piezoelectric tensor calculation)
Posted: 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
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