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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2>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?</FONT></DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
<DIV><FONT face=Arial size=2>Dr. Igor Djerdj<BR>Laboratory for Multifunctional
Materials<BR>Department of Materials, ETH Zürich<BR>Wolfgang-Pauli-Strasse
10<BR>CH-8093 Zürich, Switzerland<BR>Phone: +41 44 633 67 07<BR>Fax: +41
44 632 11 01<BR>Web: <A
href="http://www.multimat.mat.ethz.ch">www.multimat.mat.ethz.ch</A><BR>Email: <A
href="mailto:igor.djerdj@mat.ethz.ch">igor.djerdj@mat.ethz.ch</A><BR></FONT></DIV></BODY></HTML>