[Pw_forum] pp.x charge density output is missing electrons

[Dan Gil]

Hi,

I have a charge density output from pp.x made in *.xsf format. I integrated
the total charge, but I am missing electrons.

I tried different integration methods: A regular sum yields 451.8 out of
456 electrons, trapezoidal integration yields 447.7/456. Simpson's method
yields 448.4/456.

pp.in:
-----
 &INPUTPP
                      outdir = 'bulkQuartz' ,
                     filplot = 'filplot' ,
                    plot_num = 0,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                       iflag = 3,
               output_format = 5,
                     fileout = 'fileout.xsf'
 /
-----

Excerpt from pw.out:
-----
bravais-lattice index     =            4
     lattice parameter (alat)  =      19.1740  a.u.
     unit-cell volume          =   67152.3918 (a.u.)^3
     number of atoms/cell      =           99
     number of atomic types    =            3
     number of electrons       =       456.00
-----


Best Regards,

Dan Gil
PhD Student
Case Western Reserve University
Department of Chemical and Biomolecular Engineering
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