QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: berna on April 6, 2017, 12:12

Title: Calculation Time
Post by: berna 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?

Title: Re: Calculation Time
Post by: Petr Khomyakov 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.