if KPOINTS values with Gamma point are 4x4x1 ( for 4X4X1 supercell) and 16X16X1 ( 2X2X1 supercell), is there any effect on final converged energetics? In-plane words, how we can choose KPOINTS values for any specific system. Thanks
Gabriel S. Gusmão
Malik, please check Dr. Kitchin's DFT book.
You can find it here: https://kitchingroup.cheme.cmu.edu/dft-book/dft.pdf
There are considerations regarding k-points convergence on page 104.
Cheers,
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Dr. Sambath Baskaran
Please look this video to find good kpoint for pt(111) surface
https://youtu.be/hJfZZ9A5Zf8
Thank you
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