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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