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applying electric field in a 2D charged system
Posted: Wed Sep 04, 2024 2:51 am
by fahmida_fakhera
Dear VASP support,
Is it possible to apply an Electric field using the EFIELD method for a hole-doped (NELECT < neutral) 2D slab system?
In order to apply the electric field we need to provide its direction using IDIPOL, but according to the VASP wiki (https://www.vasp.at/wiki/index.php/Cate ... trostatics) it seems IDIPOL is not supported for charged 2D systems.
Also we cannot use LDIPOL = .TRUE. because our supercell is not cubic.
"For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and LDIPOL is used."
Many thanks for any help!
Kind regards,
Fahmida
Re: applying electric field in a 2D charged system
Posted: Wed Sep 04, 2024 9:54 am
by michael_wolloch
Dear Fahmida,
indeed, it is currently not possible to correctly apply dipole corrections for charged cells.
However, you should be able to run a calculation with a charged slab and EFIELD, using the IDIPOL tag to define the direction. The total energy will, however, not converge with the vacuum thickness, so the absolute energy is meaningless in this case. You need to be very careful with these calculations and how you interpret the results, since your dipole will not be compensated.
If you have more questions, please make sure to also attach your input and important output files, as stated in the posting guidelines, so I can help you better.
Cheers, Michael