Author Topic: Difference between k-sampling under numerical accuracy parameter/basic and DOS  (Read 2669 times)

0 Members and 1 Guest are viewing this topic.

Offline zhySarah

  • Regular QuantumATK user
  • **
  • Posts: 15
  • Country: no
  • Reputation: 0
    • View Profile
I am new to ATK and wondering if I should keep the k-samplings under these two tabs the same?

Thanks  :)
« Last Edit: October 31, 2015, 00:22 by zhySarah »

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
You should in general use a denser sampling for the DOS calculation than what you used for the self-consistent DFT calculation (numerical_accuracy_parameters). The DOS calculation is a post-SCF analysis and is rather cheap. However, you want a rather dense sampling of the full Brillouin zone for an accurate DOS. Therefore, use more k-points along periodic directions for the DOS.