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
