"config" is the reference atomic configuration. One can generate pseudopotentials (good luck!) starting from any reasonable reference configuration, in principle. It is one of the many "degrees of freedom" in pseudopotential generation.
Paolo On Mon, Apr 29, 2019 at 3:30 PM Pamela Svensson < [email protected]> wrote: > Hi all, > > > I am a beginner at QE and want to generate a pseudopotential with > ld1.x but have difficulties understanding the config keyword. > > Why does gipaw occupation for C obtained at the QE homepage > (C.pbe-mt_gipaw.UPF) have config=2s2 2p1.5 but for others such as kjpaw etc > have config=2s2 2p2? > > > Also, what config is recommended for generating a gipaw PP for N? > > > Thanks > > Pamela > > > > > > > > > > När du har kontakt med oss på Uppsala universitet med e-post så innebär > det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör > det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ > > E-mailing Uppsala University means that we will process your personal > data. For more information on how this is performed, please read here: > http://www.uu.se/en/about-uu/data-protection-policy > _______________________________________________ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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