[Pw_forum] INPUT file for average.x

[Giovanni Cantele]

lan haiping wrote:

> Thank you, Giovanni.
>  
> I would like to ask another naive question.
> what is the 3-D FFT file? is it saved in tmp  directory ,or else ?

You have to generate this file according to what you want to average
and/or plot. The executable is pp.x, the input variables are described
in Doc/INPUT_PP

For example if you need the charge density you run pp.x with this input:

&inputPP
    prefix='...'
    outdir='...'
    filplot='filename'
    plot_num=0
/

This will store the charge density calculated on the 3D FFT grid in the
file filename (the one you'll specify in the input of average.x)
prefix and outdir should be the same as in the scf/relax/... run you did
with pw.x

>  
> Does the setting of npt have relation to  the thickness of slab?

No, it is the mesh of points for calculating the average. The spacing 
between
the points will be related with the dimension L of the unit cell along 
the idir
direction (L/npt).

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