what's new for neb.F?

Vasp transition state theory tools

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what's new for neb.F?

Post by hlzya »


I find the vtstcode.tar.gz file has been updated. What's new for neb.F?

I also find the new neb_org.F file. What is the use of it?

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Post by graeme »

We're in the process of making some changes to the code.

The neb.F has be rewritten to make it simpler, variable spring forces have been removed, and Wales' double nudging has been added. neb_org.F is the original file, which will be removed once we've run the new code for a while and become confident in it.

The cvs version, which we're still working on, has a set of optimizers which have been separated from the force projection functions. We have lbfgs/bfgs, conjugate gradients, quick-min, and steepest descents. These optimizers are based only on the force so they can be used in conjunction with the neb/dimer/lanczos saddle point finding routines. Preliminary tests indicate that the cg and lbfgs optimizers speed up convergence (especially for the neb) over the built in optimizers. The code is written so that any optimizer (built into vasp or one of these new ones) can be used with any of the methods.

We'll start a proper version count with the update, and keep a better record on the webpage about what is changing between versions.
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