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I would like to know if I can get/generate semicore pseudopotentials (some core electrons are also considered along with valence electrons) to be used in Quantum Espresso DFT. Actually, it would be more helpful to know the steps/procedure to get semicore pseudopotentials of any materials of the periodic table.

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    $\begingroup$ Have you checked the standard QE library? materialscloud.org/discover/sssp/table/precision $\endgroup$ Commented Aug 22, 2022 at 22:13
  • $\begingroup$ Hi @PhilHasnip, thanks for the link. Still didn't get the required semicore pseudopotentials. $\endgroup$
    – Sak
    Commented Jan 13, 2023 at 3:52

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There are many pseudopotential libraries available to choose from. Below is a (most definitely incomplete) list of pseudopotential libraries compatible with Quantum ESPRESSO that are either curated or original reference libraries:

These libraries will provide norm-conserving, ultra soft, and PAW potentials to choose from. Some are harder (contain more semi-core states) than others, so take a look to see if these meet your requirements.

Otherwise, if you are dead set on generating your own pseudopotentials, take a look at these notes prepared by Paolo Giannozzi. You can create pseudopotentials using the atomic (ld1.x) code in QE. Generating good pseudopotentials is a bit of an art and requires a lot of testing. Paolo's notes are definitely worth a read before starting to generate your own pseudos.

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  • $\begingroup$ Thanks a lot. These info are super helpful :) $\endgroup$
    – Sak
    Commented Sep 4, 2022 at 2:59
  • $\begingroup$ Hi @Tyberius, I have one more question. Could you please share some steps to generate semicore pseudopotentials of choice (which will have nonlinear core corrections or not, required angular momentum channel, etc)? Somehow could not get from the notes by Paolo. $\endgroup$
    – Sak
    Commented Jan 13, 2023 at 3:54

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