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B3LYP pseudopotentials

Posted in CategoryDFT (Quantum Espresso)
  • I
    Igor Gainutdinov 1 month ago

    someone was recommending to us to use the exchange-correlation potential of the b3lyp type for calculations. Are there pseudo-potentials for quantum espresso developed using this method?

  • M
    Materials Square 1 month ago

    Yes. You can add custom-pseudopotential at the account page, so search and download B3LYP pseudopotential and upload that to MatSQ. Please refer to this link.

    http://docs.materialssquare.com/v3_account_en#section4

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