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Running a calculation with LEPSILON=.TRUE. and LRPA=.FALSE. produces the following OUTCAR line: PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2). This line does not match the search string in pymatgen > io > vasp > outputs.py line 2909, resulting in an improperly parsed piezo_tensor
It would be useful to define a read_lcalceps() method, equivalent to read_lepsilon(), to extract the piezoelectric tensor from calculations using LCALCEPS=.TRUE. since it is sometimes beneficial to use the finite differences approach
Proposed Solution
Modify the search string to look for the relevant elements of the output string, i.e. "PIEZOELECTRIC TENSOR" && "for field in x, y, z (C/m^2)" as opposed to the whole string. This would accommodate variations in the output related to VASP versions.
Add a check for lcalceps and create a duel of the read_lepsilon()
Relevant Information
These changes would allow for
greater compatibility with different VASP versions, which seem to use different output strings in the OUTCAR.
ability to parse the piezolectric tensor from LCALCEPS calculations
The text was updated successfully, but these errors were encountered:
Feature Requested
Using VASP v6.3.2:
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
. This line does not match the search string inpymatgen > io > vasp > outputs.py
line 2909, resulting in an improperly parsedpiezo_tensor
read_lcalceps()
method, equivalent toread_lepsilon()
, to extract the piezoelectric tensor from calculations using LCALCEPS=.TRUE. since it is sometimes beneficial to use the finite differences approachProposed Solution
lcalceps
and create a duel of theread_lepsilon()
Relevant Information
These changes would allow for
The text was updated successfully, but these errors were encountered: