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Author Topic: Calculation Time  (Read 1644 times)

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Offline berna

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Calculation Time
« on: April 6, 2017, 12:12 »
Hi. Nanosheet with 96 atoms has 48 reduced k points. Nanosheet with 72 atoms has 64 k points. Which one's dft calculation finishes early?
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Offline Petr Khomyakov

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Re: Calculation Time
« Reply #1 on: April 6, 2017, 13:48 »
Given a small difference in the number of atoms as well as in the number of k-points for these two cases, it might be faster to actually do these two calculations than to guess which of the two is the fastest.
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