[Wien] Fwd: Large forces at the end of minimization!

[Hojjat Gholizadeh]

---------- Forwarded message ----------
From: Hojjat Gholizadeh <gholizadeh.hojjat at gmail.com>
Date: Dec 14, 2006 2:54 AM
Subject: Large forces at the end of minimization!
To: wien at zeus.theochem.tuwien.ac.at

Dear all

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).

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.

we would like to know, is our calculation safe?

Best regards

Hojjat Gholizadeh
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