« previous next »
Pages: 1 [2]   Go Down

Author Topic: the formation energy defect of BaZrS3 perovskite  (Read 9335 times)

0 Members and 1 Guest are viewing this topic.

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: the formation energy defect of BaZrS3 perovskite
« Reply #15 on: October 6, 2017, 22:11 »
How do you know that it is not too small?
Logged

Offline bina

  • Heavy QuantumATK user
  • ***
  • Posts: 27
  • Country: in
  • Reputation: 0
    • View Profile
Re: the formation energy defect of BaZrS3 perovskite
« Reply #16 on: October 10, 2017, 15:19 »
because many researchers reported that 4x4 supercell is more than sufficient.
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: the formation energy defect of BaZrS3 perovskite
« Reply #17 on: October 11, 2017, 07:59 »
Probably better to check for yourself, i.e. see how your computed property converges with supercell size.
Logged
Pages: 1 [2]   Go Up
« previous next »