[Pw_forum] restart a NEB calculation

[aaron at chips.ncsu.edu]

Hi Patricia,

Is it essential that the job is a restart?  If not I would suggest 
starting from scratch, specifying the initial, final and any known 
intermediate images.  


Aaron


 On Mon, 27 Jun 2005, Patricia Paredes wrote:

> Hi, I´m doing a NEB calculation. I want to restart a job with a
> different number of images. I used the path_int.sh, from wich I got the
> new images (actually I took one of the intermediates images from a
> previous run as the first one)
> 
> Then, i try to use the old input (the one with the fewer images),
> changing the number of CI and the name of the restart file, but I got an
> error
> 
> Could anyone be so kind to explain me how to restart a neb calculation with a different number of images??
> 
> Thanks!!
> 
> Patricia.
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> 
> <bold><underline>Prof. Dr. Patricia Paredes Olivera
> 
> </underline></bold>Facultad de Ciencias Químicas
> 
> Universidad Nacional de Córdoba
> 
> ph/fax: 054-0351-434-4972
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