How to select k-paths?

Posted In DFT (Quantum Espresso)
  • Giang NGUYEN 2 years ago

    Good morning.

    Can you explain how to select suitable k-paths? What is the requirement when we select it?

    Thank you

  • Materials Square 2 years ago

    We provide a default high symmetry path on the 'crystal_b' option of K-POINTS card.

    Otherwise, you can refer to the other reference papers which used a similar system to your system.

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