[Pw_forum] pp.x charge density output is missing electrons
paulatz at gmail.com
Fri Feb 16 08:36:29 CET 2018
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
My guess is that you have both the wrong points and the wrong volume
element and that they somehow almost compensate.
> 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>:
> outdir = 'bulkQuartz' ,
> filplot = 'filplot' ,
> plot_num = 0,
> 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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