[Pw_forum] range of plotting area for charge density --- definition of e1, e2

[Gabriele Sclauzero]

yukihiro_okuno at fujifilm.co.jp wrote:
> Dear PWSCF Users.
> 
> I want to plot 2D charge density by pp.x and plotrho.x.
> 
> In the input file for pp.x for charge density calculation, what is
> the unit of e1, e2,  which specifies the plotting area of charge density ?
 >
 > Do e1 and e2 have Bohr length (au) or   the unit of alat ?

Please read more carefully Doc/INPUT_PP.txt, it is written there:

       !!! x0, e1, e2, e3 are in alat units !!!

> 
> Is the results of plotting charge has e1 * e2 length^{2} ?

Sorry, I don't understand this question...

You will simply get the charge density (or better twice the charge, since you put weight = 
2; BTW be careful, that's a vector, you should write weight(1), weight(2),... ) in the 
(portion of) plane which is defined by the two vectors x0+e1, x0+e2.

> 
> 
> &inputpp
>   prefic = 'testSample'

prefix =

>   outdir = './'
>   filplot = 'testSample'
>   plot_num = 0
> /
> &plot
>   nfile = 1
>   filepp(1)='testSamplecharge'
>   weight = 2
>   iflag = 2
>   output_format=2

I usually use output_format=0, since I use gnuplot directly, but I think that =2 should do 
the equivalent jjob passing through a plotrho processing step.

>   fileout = 'testSampe.rho.dat'
>   e1(1)=0.0,e1(2)=1.0,e1(3)=0.0,
>   e2(1)=0.0,e2(2)=0.0,e2(3)=0.0
This values for e2 are meaningless, you need a non-null vector.


>   x0(1) = 0.0, x0(2)=0.0,x0(3)=0.0
>   nx = 56, ny = 56
> /

Please sign your e-mail and provide affiliation, thanks.

HTH

GS


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