« previous next »
Pages: [1]   Go Down

Author Topic: Calculation Time  (Read 6775 times)

0 Members and 1 Guest are viewing this topic.

Offline berna

  • Heavy QuantumATK user
  • ***
  • Posts: 56
  • Country: tr
  • Reputation: 0
    • View Profile
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?
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1291
  • Country: dk
  • Reputation: 26
    • View Profile
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.
Logged
Pages: [1]   Go Up
« previous next »