What files generated from the converged computations

Vasp transition state theory tools

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Yuli63
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Joined: Mon Oct 18, 2010 10:16 am

What files generated from the converged computations

Post by Yuli63 »

For the barrier use of NEB I have performed computations by VASP and the results have been converged for 4 images. OUTCAR and STDOUT files have been generated in In the subdirectories 0X for the OX/POSCARS. Are these two files OUTCAR and STDOUT or one of them sufficient to generate climbing image? How can I derive the dependence energy vs reaction coordinate? Thank you.
Last edited by Yuli63 on Wed Oct 20, 2010 9:31 am, edited 1 time in total.
graeme
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Re: What files generated from of the converged computations

Post by graeme »

If you use the vtstscripts, you can first run 'vfin.pl myrun' to move the important results to the subdirectory myrun.

Then, using the nebresults.pl script in that directory will generate a plot of the energy vs reaction coordinate, as well as an interpolation of the extrema along the path. From this, you can see the climbing image.
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