<br><br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">Hojjat Gholizadeh</b> <<a href="mailto:gholizadeh.hojjat@gmail.com">gholizadeh.hojjat@gmail.com</a>><br>Date: Dec 14, 2006 2:54 AM
<br>Subject: Large forces at the end of minimization!<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br></span>Dear all<br><br>We wanted to achieve CO bond length with PBE, a GGA functional. Wien2k gives correct bond (bond length is about
1.136 A which is comparable with result in literature) after minimization but forces are very large(~15 mRy/au).<br><br>We have checked out many things including parameters such as RMT, lattice parameter for unit cell, functional type (GGA and meta-GAA), Potential cutoff and wave function cutoff (RKmax), SO effect, and also we've used different Wien2k version(2005-2006), precompiled version and source code. We've used Fedora Core 4 as OS and our machine was intel em64t.
<br><br>we would like to know, is our calculation safe?<br><br>Best regards<br><span class="sg"><br>Hojjat Gholizadeh<br><br></span>