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

[Uri Argaman]

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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