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 <[email protected]> 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 > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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