<html><div style='background-color:'><P>yes you can do set RMT values by following rules of thumb given below</P>
<P><A href="http://www.wien2k.at/reg_user/faq/rmt.html">http://www.wien2k.at/reg_user/faq/rmt.html</A> <BR><BR>bye</P>
<P>cheers</P>
<P>Rashid</P>
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From: <I>"Igor Djerdj" <Igor.Djerdj@mat.ethz.ch></I><BR>Reply-To: <I>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></I><BR>To: <I><wien@zeus.theochem.tuwien.ac.at></I><BR>Subject: <I>[Wien] RMT</I><BR>Date: <I>Fri, 1 Jun 2007 19:12:18 +0200</I><BR><BR>
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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><BR>
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