[Wien] forces in mini

KARLA karla at dg3.chemie.uni-konstanz.de
Mon Aug 30 10:01:24 CEST 2004


Dear users,

I'm minimizing surfaces but do have some problems with min.
First, I am a little bit confused by the forces. At the end of 
case.outputM there is a listing of
ia (the number of atom), ik (the coordinate x,y,z), F (the force ?), 
x-old (old coordinate) x-new (new coordinate).
These forces are not the same and much smaller than those in case.scf. 
Since my minimization stops with very small forces in case.outputM but 
forces around 10 or 100 mRyd/a.u. I am not sure where to look at.
Thanks a lot in advanced for each advice.

Karla
 

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Dr. Karla D'Aloisio
           
Universitaet Konstanz
Fakulaet fuer Chemie        Tel.:  +49 (0)7531 88-2019   
LS Weyrich                  email: karla at chemie.uni-konstanz.de
D-78457 Konstanz
Germany

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