Applying External Electric Field to quickstep MD

David Stelter base... at gmail.com
Tue Aug 6 00:15:31 CEST 2013


Solved, Still not sure which units the EXTERNAL_POTENTIAL section uses, but 
if you are looking to apply a constant electric field, try the 
PERIODIC_EFIELD section. It proves to be much more straight forward. Turns 
out I was applying a 135x stronger electric field than expected.

On Friday, August 2, 2013 5:22:33 PM UTC-4, David Stelter wrote:
>
> Hi there,
>
> I wish to apply a constant electric field of 20x10^-4 a.u. to my 
> simulation. Currently I am using the EXTERNAL_POTENTIAL section with code:
> &DFT
> ....
> &EXTERNAL_POTENTIAL
>        FUNCTION A*Y
>        PARAMETERS A
>        VALUES     2.0000000000000000E-03 #Atomic Units
> &END EXTERNAL_POTENTIAL
>
> However, I am experiencing exponential temperature increases. I have come 
> to believe that the input is not in Atomic Units as I have used and I have 
> accidently applied a much strongth external potential than expected. What 
> units are needed for this section? (manual says eV/Ang which is NOT an 
> electric field unit...)
>
> Additionally, I have been told by a co-worker that it is possible to input 
> a potential drop accros a given distance instead of an external potential 
> in a given direction. If possible, could someone kindly direct me to the 
> proper section of the manual.
>
> Thanks!
> David
>
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