[Pw_forum] Workfunction (reprise)

[carlo sbraccia]

On Wed, 2004-07-21 at 07:45, Aloysius Soon Sze Lok wrote:
> Dear Prof. Baroni,
> You mentioned that the KS potential is calculated and used in the code. Could 
> you please tell me how to extract it from the code at the middle of the 
> vacuum?
> 
> Many thanks, Sir.
> 
> 

To extract the value of the KS potential in the middle of the vacuum you
should follow this strategy:

1) do a self-consistent calculation for your system (this you probably
have already done)

2) do a post-processing of output files with the pp.x code, setting
plot_num = 1 (for the meaning of the this an other input variables see
the file pwdoc/INPUT_PP)

3) compute the planar average of the KS potential using the code
average.x (for the meaning of the input variables see the header of the
source file PP/average.x).

4) plot the result and extract what you need (column 3 gives you an
useful macroscopic average).

Here are reported minimal templates for the input files:

For pp.x code:

&inputPP
  prefix   = " ",
  outdir   = " ",
  filplot  = "example",
  plot_num = 1,
/

For average.x code:

1
example
1.D0
200
3
0.1D0

carlo sbraccia