Question on the unit when simulating with the electric field...

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yuyaolun · #1 Post by **yuyaolun** » Thu Nov 11, 2010 3:19 am

There are 3 flags that I should concern:
EFIELD= xxx (units eV/A)
LDIPOL=.TRUE.
IDIPOL= direction of field

My question is about the EFIELD flag.
Its unit is eV/A, which should be the intensity of the electric field, right?
But when doing the electrochemical experiment, I just need to add a potential between the working electrode (WE) and reference electrode (RE), with the unit of "V"...There is no distance...

My question is how to convert these two units?
Thanks a lot!!

Sonny · #2 Post by **Sonny** » Fri Nov 19, 2010 8:32 am

PLease correct me if Im wrong;
You may have to determine the field gradient.

A standard elctric field gradient is give in unit V/m or V/nm etc..
The EFIELD tag specifies the force of the field. eV/A
E = F/q
A field of 1 V/nm is input as EFIELD=1.6e-20.
It is extra confusing as the OUTCAR only says 0.000000000