What files generated from the converged computations
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What files generated from the converged computations
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.
Re: What files generated from of the converged computations
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.
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.