Convergence issues with some rare earth metals - Materials Square

Convergence issues with some rare earth metals

Posted In DFT (Quantum Espresso)
  • Dr. Josua Vieten 1 year ago

    Hi all,

    I seem to have a really hard time getting some rare earth oxides or pure metals to converge, especially Sm, Er, and Ho. I've already tried different kpoints and increasing the ecutrho but sometimes that didn't help.

    Thanks for your ideas! 
  • 유맑음 1 year ago

    Hello. Thank you for using Materials Square.

    When I tested, the vc-relax for the unit cells was successfully converged.

    Could you give me more information?

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