VTST compilation

Vasp transition state theory tools

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Chaure
Posts: 18
Joined: Tue Dec 03, 2019 11:16 pm

VTST compilation

Post by Chaure »

Dear admin,
I have seen in VTST manual that we have to compile VTST code in order to run NEB in VASP. But i have been running NEB without compilation in VASP. I first make images with nebmake.pl and run NEB calculation in VASP with relaxation of the images. and then i extract energy value for each images and plot energy barrier graph.
So, my question is what is the difference in NEB run with or without compiling VTST code. Am i doing NEB calculation correctly?
Sincerely
DT
graeme
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Re: VTST compilation

Post by graeme »

Yes, you can run the NEB with the code built into vasp. The VTSTcode add a few features including the climbing image, double nudging, and optimizers which are more efficient for the NEB. There are also some print statements which are needed to work with the VTSTscripts.
Chaure
Posts: 18
Joined: Tue Dec 03, 2019 11:16 pm

Re: VTST compilation

Post by Chaure »

Dear Professor,
In that sense can I run G-SSNEB, CI-NEB in VASP just only by making images by nebmake.pl without compilation ?
graeme
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Re: VTST compilation

Post by graeme »

No, you can only run the NEB using vasp. The CI-NEB and G-SSNEB are provided with the vtstcode.
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