[Pw_forum] input and output of average.x

[Gabriele Sclauzero]

Il giorno 09/ott/2011, alle ore 02.30, mashiat alaaii ha scritto:

> Dear Dr, Giannozi,

I'm not Paolo GiannoZZi but I can try to reply anyway...

> The output pf "average.x" provides a three-column quantity.

Yes, you are right. The planar averages are on the second column, while the third reports the macroscopic average.
(maybe this information should be added to the header of the source file as well).

> I was wondering which quantity is averaged.

The one that you have requested with your input, i.e. 
weight(1)*filename(1)+weight(2)*filename(2)+...+weight(nfile)*filename(nfile)

> Actually, I want to get the psi of the structure on different planes and get the planar average of this psi. I was wondering whether I can get the planar average of psi with this program.

Yes, of course. Since usually you get |psi|^2 from pp.x, that's what you can average, unless you change the code.

> If positive what the filename should be.

This only you can tell!
You should first extract the 3D-FFT data of the corresponding wave function on a file (using pp.x) and then use average.x on that file.

HTH

GS

> Thank you very much.
> M Alaaii
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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