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Vasp transition state theory tools

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graeme
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Wish list

Post by graeme »

The hardest part of getting a nice set of scripts is determining which are the most important to provide general functionality without undo clutter. This thread is a place to figure out what should be implemented or changed.
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

NEB -> dimer/lanczos script

Post by graeme »

To start things off, I would like a script which finds the highest point along an NEB run, from the exts.dat file, and generates starting structures for a dimer or Lanczos run. This way, a structure which is close to a saddle can be found quickly, and reconverged with more accurate parameters.
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Boundary conditions and other user preferences

Post by graeme »

A very general functionality which would help customize the scripts is the loading of a .vtstrc file in the users home directory by any scripts which could benefit from customization. Such customizations include the preference of boundary conditions [0-1] or [-0.5-0.5] and the writing of direct or Cartesian coordinates in poscar files.
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