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Information about the pseudopotentials in this directory

These JTH v1.0 pseudopotentials have the same characteristics:

  • Same pseudopotential generator (Atompaw 4.0.0.12)

  • Same pseudopotential format (XML for PAW)

  • Same exchange-correlation functional (pspxc 11 , PBE - Perdew-Burke-Ernzerhof)

  • Standard accuracy

They have been downloaded on July 21, 2020 from the page http://www.pseudo-dojo.org/, with the settings PAW, PBE, standard, xml . Most are JTH v1.0, except JTH v1.1 for Fe.xml, Ni.xml, Sn-sp.xml and Sn.xml .

Na.xml and I.xml have been downloaded on February 11, 2021, from the same page with the same settings. They are JTH v1.0 .