[Pw_forum] How can I get the potential value in the middle of the vacuum layer?

[Giovanni Cantele]

On Wednesday 05 April 2006 16:16, Ruslan Minibaev wrote:
> Hello, All!
> I'm a new user of PWSCF and I use 2.1.5 version. To obtain
> workfunction of a material i perform slab calculation. What should i
> do to obtain the potential value in the middle of the vacuum layer?

One possibility is that of a planar average of the three-dimensional potential 
on planes parallel to the surface.
You should first obtain the post-processed potential using pp.x (see 
Doc/INPUT_PP)
Next, you can use PP/average.x (see the header of PP/average.f90 for a 
description of the output).
You can make both the planar average and a macroscopic average with an 
averaging window given in input.
The output is a one dimensional averaged potential.

Giovanni

-- 




Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele