[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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