Mr. Hosseini,
I am not sure what type the local charges and magnetizations QE prints by default, but you should use a widely accepted method to calculate local charges, such as Bader analysis. I should note that there is no "correct" way to calculate a local charge. However, there are many ways to calculate charges developed by the community, each with it's own drawbacks (see Wikipedia link below.) I'd recommend using Bader charges, DDEC6, or the lowden charges printed out from the projwfc.x code in the quantum espresso suite(links below.) https://en.wikipedia.org/wiki/Partial_charge http://theory.cm.utexas.edu/henkelman/code/bader/ https://sourceforge.net/projects/ddec/files/ http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_PROJWFC.html Hope it helps, Ben Comer Georgia Tech >Dear All > >I need to compute local charge of atoms in my unit cell. As I checked, the >output of SCF provides local charge with the corresponding >magnetization. The >numbers are confusing. How can I compute the local charge? > >M.R.Hosseini >Tarbiat Modares University, Department of Chemistry, Iran
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