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.
Slow calculations of THFA adsorption on Pt(111)
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spbatchu
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Slow calculations of THFA adsorption on Pt(111)
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ferenc_karsai
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Re: Slow calculations of THFA adsorption on Pt(111)
Ok your post has been overlooked in a busy time. Sorry for that.
If you're still interested, here are some suggestions what to set in the INCAR file:
KPAR = 4 -> you have 4 k-points so making them parallel first should result in a huge speedup
NCOR=4-8 -> gives better balance between orbital and coefficient distribution
remove NPAR=1
try ALGO=VeryFast -> this can sometimes lead to bad convergence, so always check it carefully
Also use e.g. multiples of 4 for the number of processors.
If you're still interested, here are some suggestions what to set in the INCAR file:
KPAR = 4 -> you have 4 k-points so making them parallel first should result in a huge speedup
NCOR=4-8 -> gives better balance between orbital and coefficient distribution
remove NPAR=1
try ALGO=VeryFast -> this can sometimes lead to bad convergence, so always check it carefully
Also use e.g. multiples of 4 for the number of processors.