The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Gargi Dutta,

Ms Gargi Dutta wrote:
>   Hi,
>      i am an Abinit user. I am doing a surface calculation of CeO2, in 
>    which i have layers of Ce and O alternating , and terminating with
>    Ce layer on one end and O layer on the other end. Hence the system 
>    has a depolarization field which needs to be corrected.
>            I don't know how to introduce an artificial electric field
>    in the vacuum region in order to cancel the depolarization field.
>            I am not able to figure out the 'input variables' for the 
>    above purpose. 

I know that this technique is implemented in FHI98MD, but it is
not in ABINIT, unfortunately ... Should not be difficult to code, though ...

Xavier Gonze