[Pw_forum] input and output of average.x

[bramha pandey]

On 10/14/11, Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> wrote:
> 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
>>
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>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
>
>
>
>
>
>
>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Assistant Professor (Electronics and Communication Engg)
GLA Group of Institutions, Mathura.
Ph. No. 08954143009
email id pandey.bramha at gmail.com
            bpglaitm at yahoo.co.in