[Wien] RMT

[Peter Blaha]

You did not mention your sphere sizes, nor the O-H distance.

However, usual O-H bonds are not that short and with a H sphere between 
0.5 and 0.6 bohr reasonable O-spheres (1.1 - 1.2 bohr) should be possible.

Please note, experimental O-H distances from X-ray diffraction are 
usually wrong and too short. Only neutron data may be reliable.

Igor Djerdj schrieb:
> 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 <http://www.multimat.mat.ethz.ch>
> Email: igor.djerdj at mat.ethz.ch <mailto:igor.djerdj at mat.ethz.ch>
> 
> 
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