Dear all, 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.
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! Best, Chris &control calculation = 'relax' prefix='mgo', pseudo_dir = '../00_pseudo', outdir='./' wf_collect=.true. verbosity='high' tefield = .true. dipfield =.true. nstep = 300 / &SYSTEM ibrav = 6 celldm(1) = 16 celldm(3) = 2 ! 2.5 3.0 nat = 65 ntyp = 3 ecutwfc = 100.0, occupations = 'smearing' smearing = 'm-p' degauss = 0.001 eamp = 0.00 edir = 3 emaxpos = 0.65 ! 0.70, 0.80, 0.90 eopreg = 0.05 nspin = 2 starting_magnetization(3)=0.7 ! tested -0.7 to 0.7 lda_plus_u=.true. hubbard_u(3)=3.5 !tested 1D-40 to 10 tot_charge = -1 / &ELECTRONS conv_thr=1e-10 mixing_mode='local-TF' mixing_beta=0.1 diagonalization='cg' / &ions / ATOMIC_SPECIES Mg 24.30500 Mg_ONCV_PBE.UPF O 15.99900 O_ONCV_PBE.UPF Fe 55.00000 Fe_ONCV_PBE.UPF ATOMIC_POSITIONS {bohr} Mg 0.000000000000000 0.000000000000000 0.000000000000000 0 0 0 O 3.984487481850000 0.000000000000000 0.000000000000000 0 0 0 Mg 7.968974963700000 0.000000000000000 0.000000000000000 0 0 0 O 11.953462445550000 0.000000000000000 0.000000000000000 0 0 0 O 0.000000000000000 3.984487481850000 0.000000000000000 0 0 0 Mg 3.984487481850000 3.984487481850000 0.000000000000000 0 0 0 O 7.968974963700000 3.984487481850000 0.000000000000000 0 0 0 Mg 11.953462445550000 3.984487481850000 0.000000000000000 0 0 0 Mg 0.000000000000000 7.968974963700000 0.000000000000000 0 0 0 O 3.984487481850000 7.968974963700000 0.000000000000000 0 0 0 Mg 7.968974963700000 7.968974963700000 0.000000000000000 0 0 0 O 11.953462445550000 7.968974963700000 0.000000000000000 0 0 0 O 0.000000000000000 11.953462445550000 0.000000000000000 0 0 0 Mg 3.984487481850000 11.953462445550000 0.000000000000000 0 0 0 O 7.968974963700000 11.953462445550000 0.000000000000000 0 0 0 Mg 11.953462445550000 11.953462445550000 0.000000000000000 0 0 0 O 0.000000000000000 0.000000000000000 3.984487481850000 Mg 3.984487481850000 0.000000000000000 3.984487481850000 O 7.968974963700000 0.000000000000000 3.984487481850000 Mg 11.953462445550000 0.000000000000000 3.984487481850000 Mg 0.000000000000000 3.984487481850000 3.984487481850000 O 3.984487481850000 3.984487481850000 3.984487481850000 Mg 7.968974963700000 3.984487481850000 3.984487481850000 O 11.953462445550000 3.984487481850000 3.984487481850000 O 0.000000000000000 7.968974963700000 3.984487481850000 Mg 3.984487481850000 7.968974963700000 3.984487481850000 O 7.968974963700000 7.968974963700000 3.984487481850000 Mg 11.953462445550000 7.968974963700000 3.984487481850000 Mg 0.000000000000000 11.953462445550000 3.984487481850000 O 3.984487481850000 11.953462445550000 3.984487481850000 Mg 7.968974963700000 11.953462445550000 3.984487481850000 O 11.953462445550000 11.953462445550000 3.984487481850000 Mg 0.000000000000000 0.000000000000000 7.968974963700000 O 3.984487481850000 0.000000000000000 7.968974963700000 Mg 7.968974963700000 0.000000000000000 7.968974963700000 O 11.953462445550000 0.000000000000000 7.968974963700000 O 0.000000000000000 3.984487481850000 7.968974963700000 Mg 3.984487481850000 3.984487481850000 7.968974963700000 O 7.968974963700000 3.984487481850000 7.968974963700000 Mg 11.953462445550000 3.984487481850000 7.968974963700000 Mg 0.000000000000000 7.968974963700000 7.968974963700000 O 3.984487481850000 7.968974963700000 7.968974963700000 Mg 7.968974963700000 7.968974963700000 7.968974963700000 O 11.953462445550000 7.968974963700000 7.968974963700000 O 0.000000000000000 11.953462445550000 7.968974963700000 Mg 3.984487481850000 11.953462445550000 7.968974963700000 O 7.968974963700000 11.953462445550000 7.968974963700000 Mg 11.953462445550000 11.953462445550000 7.968974963700000 O 0.000000000000000 0.000000000000000 11.53462445550000 Mg 3.984487481850000 0.000000000000000 11.953462445550000 O 7.968974963700000 0.000000000000000 11.953462445550000 Mg 11.953462445550000 0.000000000000000 11.953462445550000 Mg 0.000000000000000 3.984487481850000 11.953462445550000 O 3.984487481850000 3.984487481850000 11.953462445550000 Mg 7.968974963700000 3.984487481850000 11.953462445550000 O 11.953462445550000 3.984487481850000 11.953462445550000 O 0.000000000000000 7.968974963700000 11.953462445550000 Mg 3.984487481850000 7.968974963700000 11.953462445550000 O 7.968974963700000 7.968974963700000 11.953462445550000 Mg 11.953462445550000 7.968974963700000 11.953462445550000 Mg 0.000000000000000 11.953462445550000 11.953462445550000 O 3.984487481850000 11.953462445550000 11.953462445550000 Mg 7.968974963700000 11.953462445550000 11.953462445550000 O 11.953462445550000 11.953462445550000 11.953462445550000 Fe 0.000000000 0.0000000000 17.000000000000 K_POINTS automatic 3 3 1 0 0 0 -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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