Slow calculations of THFA adsorption on Pt(111)

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Slow calculations of THFA adsorption on Pt(111)

#1 Post by spbatchu » Thu Sep 23, 2021 6:28 pm

Hello VASP team

I am Sai Praneet, a Ph.D. student at the University of Delaware. I am running calculations of Tetrahydro Furfuryl Alcohol(THFA) adsorption on Pt(111) (4x5 unit cell). I realize that the calculations are very slow and I am unable to figure out the reason.

It would be of great help if you can provide suggestions to improve the speed. I have attached a folder below that contains the calculation files.

Please let me know if any other info has to be provided from my side.
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