[Pw_forum] value of adir

[Ngoc Linh Nguyen]

Ihsan Erikat wrote:
> Dear all
> I want to do a dipole correction for a system  of adsorbed over a slab 
> of 5 atomic layers.and about 8 layers of  avaccum. 
>
Meanings of the input parameters for dipole correction can be seen in

> How can I choose the righet value for edir (1, 2, 3) , eamp, eophey.
>
- In your case, the vacuum space belong to z axis,  edir = 3.

- In order to have an accuracy of the "eamp" values, you should 
calculate the "V_bare + V_H potential" by pp.x and estimate "eamp" by 
the highness of slope of the V_bare + V_H potential in vacuum place of 
the unit cell, that is effected by dipole interactions (if dipole 
doesn't present the slope should equal 0), but it is normally very small 
to estimate, so you can let it equals to default value.

- About "eophey" ??? I don't know what you mean? Maybe you want know 
about  "eopreg", it is the zone in vacuum place of unit cell in which a 
slope of the "V_bare+ V_H potential" presents.

Good luck,

Linh
> best regards
> Ihsan Erikat
> Jordan University
>
>
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