can constrained geometry OPT be performed in CP2K?

marci marc... at pci.uzh.ch
Wed Oct 17 08:40:22 CEST 2012


Dear Yefei, 
the only constraints allowed with GEO-OPT are fixed atoms.
With MD the constraints can be set from input in section
CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION<http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html>
 / CONSTRAINT<http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html>
"

regards
marcella

On Tuesday, October 16, 2012 12:50:10 AM UTC+2, YE-FEI LI wrote:
>
> Dear all CP2K users and developers:
>     I am a new user of CP2K. I want to perform some constrained OPT. Can 
> this be done in CP2K? Is the type of calculation can  only be one in MD 
> type calculation and is it possible to define the constraint by my 
> self?  Is "CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
> MOTION <http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / CONSTRAINT<http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html>" 
> the suitable place I should see? Thanks. 
> Best,
> Yefei
>
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