usage of dist.pl or diffcon.pl

Vasp transition state theory tools

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intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

usage of dist.pl or diffcon.pl

Post by intro987 »

I have a question of These two scripts, from the Website, I think both These two scripts can describe the distance between two POSCAR, and the results of dist.pl is the vector value in the result of diffcon.pl.
For example, when I optimized a configuration or before a NEB calculation, I use dist.pl like 'dist.pl POSCAR CONTCAR' or 'dist.pl POSCAR1 POSCAR2', if the vector value is larger, does this means the configuration have an obviously deforamation during the optimization or the Initial configuration quite different to the final configuration?
graeme
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Re: usage of dist.pl or diffcon.pl

Post by graeme »

Yes, a large (vector) distance between two images does indicate a significant geometry change.
intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

Re: usage of dist.pl or diffcon.pl

Post by intro987 »

thanks for your reply!
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