[Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

[Duy Le]

It should give zero or very close to zero, unless your calculation is not
accurate or your grid is not dense enough.

Duy Le
University of Central Florida.
On Nov 2, 2016 11:17 AM, "Uri Argaman" <argamanu at post.bgu.ac.il> wrote:

> Dear QE experts
> I do a PP calculation to get the charge density minus superposition of
> atomic densities with the following input:
>  &inputpp
>     prefix  = 'ti'
>     outdir = '/home/uriargaman/tmp8086/TMP_PLOTDELTARHO/'
>     filplot = 'ti_delta_charge'
>     plot_num= 9
>  /
>  &plot
>     nfile = 1
>     filepp(1) = 'ti_delta_charge'
>     weight(1) = 1.0
>     iflag = 3
>     output_format = 5
>     fileout = 'ti.delta_rho.xsf'
>     e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
>     e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0,
>     e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0,
>     nx=50, ny=50, nz=50
> The most negative value is: -0.008 and the most positive value is: 0.05.
> In addition, the positive values do not balanced with the negative values
> (the integral over all space is positive). Why this integral do not vanish?
> Thank you very much
> Uri Argaman
> Ben-Gurion University
> Israel
>
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