[Pw_forum] Selecting vales for doing Electric field calcualtions

[Thomas Brumme]

Dear Ghadiyali,

the values of emaxpos and eopreg should be chosen such that the dipole 
is within the vacuum region of your system.
For example, if the 2D system is centered around z = 0, eamp = 0.49 and 
eopreg 0.02 are a reasonable choice. In the end, you need to check that 
the density is not overlapping with the dipole by plotting the charge 
density (pp.x with plot_num=0) and the total potential (pp.x with 
plot_num=1 or 11). The value of eopreg depends on the size of your unit 
cell and the number of real-space points in the z-direction. I think 
that within the distance of emaxpos and emaxpos+eopreg there should be 
at least a few grid points.

Regards

Thomas

On 11/02/17 09:34, Mohammed Ghadiyali wrote:
>
> Dear all,
>
>
> I intend to do calculations on a bilayer system with 
> perpendicular electric field applied to it, as per the documentation 
> and few forum post I am required to do following modifications:
>
> &CONTROL
>   tefield               =       .true.,
>   dipfield             =       .true.,
> &SYSTEM
>   emaxpos           =       0.5D0,
>   eopreg              =      0.1D0,
>   edir                    =       3, ! To set z direction
>   eamp                 =       0.0105,
>
> But I not sure as how to select the values of emaxpos and eopreg, can 
> any one inform as how it is required to be set.
>
> Regards,
> Ghadiyali Mohammed Kader,
> Research Scholar,
> Dept. of Physics,
> University of Mumbai.
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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