Dear all,
I am struggling to charge a metal ion in front of an insulating MgO plane; I build an inversion symmetric 5-layer MgO plane and place an ion 2 A away from it. The relaxation of the system gives ~1.7 A for the neutral and 2.1 A for the (tot_charge=-1) charged ion. When looking at the projwfc.x output the "charge state" of the ion, despite being far away from the surface, is only marginally charged: 1) neutral case pw.x: number of electrons = 1456.00 pw.x: total magnetization = 4.00 Bohr mag/cell pw.x: atom: 181 charge: 13.7470 magn: 3.2676 projwfc.x: Atom # 181: total charge = 15.4842, s = 3.0695, p = 5.9947, d = 6.4201, 2) negatively charged number of electrons = 1457.00 pw.x: total magnetization = 1.02 Bohr mag/cell pw.x: atom: 181 charge: 13.8845 magn: 0.9465 total charge = 15.6842, s = 2.9801, p = 5.9931, d = 6.7109, -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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