« previous next »
Pages: [1]   Go Down

Author Topic: Problem in running phonon bandstructure  (Read 3003 times)

0 Members and 1 Guest are viewing this topic.

Offline Sabyasachi Sen

  • Heavy QuantumATK user
  • ***
  • Posts: 52
  • Country: in
  • Reputation: 0
    • View Profile
Problem in running phonon bandstructure
« on: November 25, 2017, 12:01 »
I am facing repetitive problem in running the attached phonon band structure run, kindly suggest where to improve.
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Problem in running phonon bandstructure
« Reply #1 on: November 25, 2017, 15:24 »
You have to set a Calculator, e.g., ATK DFT or ATK Force Field, as there is no calculator in your script, so ATK does not know what method and parameters to use for phonon calculations.
Logged
Pages: [1]   Go Up
« previous next »