CG vs BFGS optimizer

[Julian Garrec]

On Friday, July 18, 2014 1:29:12 PM UTC+2, Tobias Kraemer wrote:
>
> Dear all,
>
>
>
> Another question in the context of geometry optimisations, is there a way 
> to output both the cell axis along with the current
> geometry of the model? The xyz does not contain info about the cell axis, 
> while I seem to be unable to analyse each
> step of the optimiation if I set the format in the output to pdb. Is there 
> a viewer which could show both (essentially showing the
> individual structures during the geometry optimisation steps and the cell 
> axis).
>

I would try to output a dcd

&MOTION
 
  ...

    &PRINT
        &TRAJECTORY
            FILENAME =traj.dcd
            FORMAT  DCD
            &EACH
                MD 10
            &END
        &END TRAJECTORY

&END MOTION

then 
   vmd -f your_initial_config[.xyx|.pdb] traj.dcd
Finally, in the tk console:
   pbc box

 

>
> Your answers are much appreciated ....
>
>
> Best
>
>
> Tobias
>
>  
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140721/be6ca76d/attachment.htm>