[Wien] RMT

[Igor Djerdj]

Dear all,
I am trying to preform calculation on the system which comprises V, O1, O2, O3 and H. O1 and O2 coordinates V forming highly distorted VO6 octahedron, O3 resides in the long channel made by chains of octahedra, and H is attached to O2 with short OH bond. If I leave automatic RMT determination then there is a leakage of charge from the oxygen spheres with the value of 0.0234. My question is, should I manually set up RMT in order to remove charge leakage or not?
Regards,
Igor
Dr. Igor Djerdj
Laboratory for Multifunctional Materials
Department of Materials, ETH Zürich
Wolfgang-Pauli-Strasse 10
CH-8093 Zürich, Switzerland
Phone:  +41 44 633 67 07
Fax: +41 44 632 11 01
Web: www.multimat.mat.ethz.ch
Email: igor.djerdj at mat.ethz.ch
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