[Pw_forum] input and output of average.x

[Gabriele Sclauzero]

Dear M Alaii,


Il giorno 13/ott/2011, alle ore 18.57, mashiat alaaii ha scritto:
> Dear Gabriele, 
> Thank you very much for your help and answer.
> Please let me ask you the last question in this regard.

OK, I'll give you my last reply.

> This is the input that I use for getting psi^2 on parallel planes:
>  &INPUTPP
>                       prefix = A' ,
>                       outdir = '' ,
>                      filplot = 'Apsi' ,
>                     plot_num = 7,
>                       kpoint=1,
>                       kband=200,
>  /
>  &PLOT
>                        nfile = 1 ,
>                    filepp(1) = 'A',
>                    weight(1) = 1.0,
>                      fileout = 'Apsi.dat' 
>                        iflag = 2 ,
>                output_format = 2 ,
>                        e1(1) = 1,
>                        e1(2) = 0,
>                        e1(3) = 0,
>                        e2(1) = 0,
>                        e2(2) = 1,
>                        e2(3) = 0,
>                        x0(1) = 1,
>                        x0(2) = 1,
>                        x0(3) = 1,
>                           nx = 100 ,
>                           ny = 100 ,
>  /
> 
> I thought by changing the x0(3) from zero to highest value of structure in z direction, I could get psi^2 on parallel planes.

This input file has some mistakes in the file names. Notably, filplot should be equal to filepp(1).

> I use the following input for average.x:

I don't understand why you should use both the &plot namelist and the average program. First you should understand WHAT you really want (and I'm a bit surprised that you haven't yet): 2D plots on a plane (using pp.x including &plot in the input) OR averages over those planes? In both cases you start from the 3D quantity, given by pp.x using the &inputpp namelist.
Please read CAREFULLY Doc/INPUT_PP.txt. 

> 1
> Apsi
> 1
> 1000
> 3
> 3
> 
> however when I change x0(3), the output of average remains the same. Does it make sense?

It's not clear what you are looking at! Of course, if you run pp.x changing x0, but then you look at the output of average.x (which reads filplot only, a file that does not change by modifying &plot), you will get always the same result.

> If positive, how could I get psi^2 on planes?

Specify appropriate values of x0 and e2. You should be able to find out by yourself which ones. You don't need to use average.x unless you want the averages over those planes.


GS

> Thank you very much for your help; I really really appreciate it. 
> 
> M Alaaii
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111014/22b7989b/attachment.html>