The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Ni hao (or Lei hou),

The aux utility "macroave" could work for your aim ?
How do you feel after trying Test_*, in particular, Test_v4/t40-t45 ?
Kindly see also ~ABINIT/Infos/Macroave_Docs/macroave.pdf
that is included in src_tests_*.tar.gz (and also in binary packages).

(In passing, kindly peruse out "Netiquette" as well. ;-)
 http://www.abinit.org/community/?text=netiquette )

Good luck,
Masayoshi

On 2005/03/04, at 22:59, Zhenhua Zeng wrote:

> Dear abinit users,
>
>  It can be seen that someone had similar problem with me. I want to 
> calculate the work function of transition metal Au and 
> adsorbate-substrate system of oxygen atom adsorbing on Au(111) 
> surface.
>
>  I known the work function is calculated as the difference between the 
> average electrostatic potential in the vacuum and the Fermi energy of 
> the slab(same as the formula gived by paul). Abinit can give the Fermi 
> energy in output file. But I want to known how to get the average 
> electrostatic potential in the vacuum.
>
>  VASP can give average electrostatic potential at each ion from V4.4.4 
> by using parameter and utility. I want to known if abinit has the 
> similar function. Does there have someone who have experience of 
> calculating work function. Your help will be greatly appreciated!
>
> Best regards.
> Zhenhua Zeng
> Hunan University, PR. china