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

[Dan Gil]

Thank you Dr. Paulatto,

You were exactly right! I was using the wrong volume element.

Thanks again,

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

On Fri, Feb 16, 2018 at 2:36 AM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> On 02/15/2018 05:08 PM, Dan Gil wrote:
> > I have a charge density output from pp.x made in *.xsf format. I
> > integrated the total charge, but I am missing electrons.
>
>
> Not a good idea, because the xcrysden grid format include the points on
> the cell surfaces twice, see
> <http://www.xcrysden.org/doc/XSF.html#__toc__11>
>
> My guess is that you have both the wrong points and the wrong volume
> element and that they somehow almost compensate.
>
>
> kind regards
>
> >
> > 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 <http://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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> >
>
> --
> Lorenzo Paulatto - Paris
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