<div dir="ltr">Dear all,<div><br></div><div>I am currently trying to charge a metallic defect (Fe) on an insulating host (MgO). I am facing the problem that the excess charge seems to be spread out in the vacuum (resulting in a "slump" in the the electrostatic potential located in the middle of the vacuum region) and is very determined to avoid the Fe.</div><div><br></div><div>Is there any method to "motivate" the electron to hop onto the impurity? I tried to increase the hubbard U (no effect), move the dipfield dipole further or closer to the slab (no effect), increase the vacuum region (spreads the charge out more but does not help to localize it either)... and I am a bit lost; Any hint is greatly appreciated!</div><div><br></div><div>Best,</div><div>Chris</div><div><br></div><div><br></div><div><div>&control</div><div> calculation = 'relax'</div><div> prefix='mgo',</div><div> pseudo_dir = '../00_pseudo',</div><div> outdir='./'</div><div> wf_collect=.true.</div><div> verbosity='high'</div><div> tefield = .true.</div><div> dipfield =.true.</div><div> nstep = 300</div><div>/</div><div>&SYSTEM</div><div> ibrav = 6</div><div> celldm(1) = 16</div><div> celldm(3) = 2 ! 2.5 3.0 </div><div> nat = 65</div><div> ntyp = 3</div><div> ecutwfc = 100.0,</div><div> occupations = 'smearing'</div><div> smearing = 'm-p'</div><div> degauss = 0.001</div><div> eamp = 0.00</div><div> edir = 3</div><div> emaxpos = 0.65 ! 0.70, 0.80, 0.90</div><div> eopreg = 0.05</div><div> nspin = 2</div><div> starting_magnetization(3)=0.7 ! tested -0.7 to 0.7</div><div> lda_plus_u=.true.</div><div> hubbard_u(3)=3.5 !tested 1D-40 to 10</div><div> tot_charge = -1</div><div>/</div><div>&ELECTRONS</div><div> conv_thr=1e-10</div><div> mixing_mode='local-TF'</div><div> mixing_beta=0.1</div><div> diagonalization='cg'</div><div>/</div><div>&ions</div><div>/</div><div>ATOMIC_SPECIES</div><div> Mg 24.30500 Mg_ONCV_PBE.UPF</div><div> O 15.99900 O_ONCV_PBE.UPF</div><div> Fe 55.00000 Fe_ONCV_PBE.UPF</div><div>ATOMIC_POSITIONS {bohr}</div><div>Mg 0.000000000000000 0.000000000000000 0.000000000000000 0 0 0</div><div> O 3.984487481850000 0.000000000000000 0.000000000000000 0 0 0</div><div>Mg 7.968974963700000 0.000000000000000 0.000000000000000 0 0 0</div><div> O 11.953462445550000 0.000000000000000 0.000000000000000 0 0 0</div><div> O 0.000000000000000 3.984487481850000 0.000000000000000 0 0 0</div><div>Mg 3.984487481850000 3.984487481850000 0.000000000000000 0 0 0</div><div> O 7.968974963700000 3.984487481850000 0.000000000000000 0 0 0</div><div>Mg 11.953462445550000 3.984487481850000 0.000000000000000 0 0 0</div><div>Mg 0.000000000000000 7.968974963700000 0.000000000000000 0 0 0</div><div> O 3.984487481850000 7.968974963700000 0.000000000000000 0 0 0</div><div>Mg 7.968974963700000 7.968974963700000 0.000000000000000 0 0 0</div><div> O 11.953462445550000 7.968974963700000 0.000000000000000 0 0 0</div><div> O 0.000000000000000 11.953462445550000 0.000000000000000 0 0 0</div><div>Mg 3.984487481850000 11.953462445550000 0.000000000000000 0 0 0</div><div> O 7.968974963700000 11.953462445550000 0.000000000000000 0 0 0</div><div>Mg 11.953462445550000 11.953462445550000 0.000000000000000 0 0 0</div><div> O 0.000000000000000 0.000000000000000 3.984487481850000 </div><div>Mg 3.984487481850000 0.000000000000000 3.984487481850000 </div><div> O 7.968974963700000 0.000000000000000 3.984487481850000 </div><div>Mg 11.953462445550000 0.000000000000000 3.984487481850000 </div><div>Mg 0.000000000000000 3.984487481850000 3.984487481850000 </div><div> O 3.984487481850000 3.984487481850000 3.984487481850000 </div><div>Mg 7.968974963700000 3.984487481850000 3.984487481850000 </div><div> O 11.953462445550000 3.984487481850000 3.984487481850000 </div><div> O 0.000000000000000 7.968974963700000 3.984487481850000 </div><div>Mg 3.984487481850000 7.968974963700000 3.984487481850000 </div><div> O 7.968974963700000 7.968974963700000 3.984487481850000 </div><div>Mg 11.953462445550000 7.968974963700000 3.984487481850000 </div><div>Mg 0.000000000000000 11.953462445550000 3.984487481850000 </div><div> O 3.984487481850000 11.953462445550000 3.984487481850000 </div><div>Mg 7.968974963700000 11.953462445550000 3.984487481850000 </div><div> O 11.953462445550000 11.953462445550000 3.984487481850000 </div><div>Mg 0.000000000000000 0.000000000000000 7.968974963700000 </div><div> O 3.984487481850000 0.000000000000000 7.968974963700000 </div><div>Mg 7.968974963700000 0.000000000000000 7.968974963700000 </div><div> O 11.953462445550000 0.000000000000000 7.968974963700000 </div><div> O 0.000000000000000 3.984487481850000 7.968974963700000 </div><div>Mg 3.984487481850000 3.984487481850000 7.968974963700000 </div><div> O 7.968974963700000 3.984487481850000 7.968974963700000 </div><div>Mg 11.953462445550000 3.984487481850000 7.968974963700000 </div><div>Mg 0.000000000000000 7.968974963700000 7.968974963700000 </div><div> O 3.984487481850000 7.968974963700000 7.968974963700000 </div><div>Mg 7.968974963700000 7.968974963700000 7.968974963700000 </div><div> O 11.953462445550000 7.968974963700000 7.968974963700000 </div><div> O 0.000000000000000 11.953462445550000 7.968974963700000 </div><div>Mg 3.984487481850000 11.953462445550000 7.968974963700000 </div><div> O 7.968974963700000 11.953462445550000 7.968974963700000 </div><div>Mg 11.953462445550000 11.953462445550000 7.968974963700000 </div><div> O 0.000000000000000 0.000000000000000 11.53462445550000 </div><div>Mg 3.984487481850000 0.000000000000000 11.953462445550000 </div><div> O 7.968974963700000 0.000000000000000 11.953462445550000 </div><div>Mg 11.953462445550000 0.000000000000000 11.953462445550000 </div><div>Mg 0.000000000000000 3.984487481850000 11.953462445550000 </div><div> O 3.984487481850000 3.984487481850000 11.953462445550000 </div><div>Mg 7.968974963700000 3.984487481850000 11.953462445550000 </div><div> O 11.953462445550000 3.984487481850000 11.953462445550000 </div><div> O 0.000000000000000 7.968974963700000 11.953462445550000 </div><div>Mg 3.984487481850000 7.968974963700000 11.953462445550000 </div><div> O 7.968974963700000 7.968974963700000 11.953462445550000 </div><div>Mg 11.953462445550000 7.968974963700000 11.953462445550000 </div><div>Mg 0.000000000000000 11.953462445550000 11.953462445550000 </div><div> O 3.984487481850000 11.953462445550000 11.953462445550000 </div><div>Mg 7.968974963700000 11.953462445550000 11.953462445550000 </div><div> O 11.953462445550000 11.953462445550000 11.953462445550000 </div><div>Fe 0.000000000 0.0000000000 17.000000000000 </div><div>K_POINTS automatic</div><div> 3 3 1 0 0 0</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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