<div dir="ltr">Dear all,<div><br></div><div><br></div><div>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:</div><div><br></div><div>1) neutral case</div><div> pw.x: number of electrons    =   1456.00</div><div>pw.x: total magnetization    =   4.00 Bohr mag/cell</div><div>pw.x: atom: 181  charge:  13.7470  magn:  3.2676</div><div><div>projwfc.x: Atom # 181: total charge = 15.4842, s = 3.0695, p = 5.9947, d = 6.4201, </div><div><br></div><div><br></div><div>2) negatively charged</div><div>number of electrons    =   1457.00<br></div><div>pw.x: total magnetization    =   1.02 Bohr mag/cell</div><div>pw.x: atom: 181  charge:  13.8845  magn:  0.9465</div><div>total charge = 15.6842, s = 2.9801, p = 5.9931, d = 6.7109, <br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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