[Pw_forum] charging a metal ion in front of insulating plane

[Christoph Wolf]

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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