[Wien] Large forces at the end of minimization!

[Laurence Marks]

If by minimization you mean at the end of mini, do a "grep -e :M
case.outputM" and attach the results (change "case" of course).

If you mean the forces are high at the end of run_xyz, then you have
to do a minimization! Don't expect the bond length to be close to
correct (experiment).

On 12/13/06, Hojjat Gholizadeh <gholizadeh.hojjat at gmail.com> wrote:
> 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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>
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu