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External Electric Field

Posted: Fri Mar 21, 2008 4:04 am
by yilmaz
i use external elecric field for Carbon Nanotubes.

INCAR parameters are:
EFIELD=0.2
IDIPOL=3
LDIPOL=.TRUE.

The direction of elecric field is +z direction i assume. (ACTUALLY IT CAN BE SEEN FROM LOCPOT FILE PLOT)

MY PROBLEM IS FOLLOWING:
when i calculate Partial charge densiy for HOMO and LUMO bands. HOMO moves in the opposite direction of Field(to higer potential), LUMO moves in the same direction of field. (to lower potential). But this is not the case from previous calculation reported by other people, other programs. (at least 3 REPORTS).. They report opposite direction of what i got.
is it possibe that PARCHRG files are written WRONG !?. (reverse order? etc. ). I used three different visualization programs. (including my own program)

any help will be gratefully apreciated.
THanks
H. YILMAZ

Re: External Electric Field

Posted: Wed Sep 11, 2024 1:43 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP