I've recently been using the spdf pseudopotentials for Ce and Gd from the pslibrary. I can say that: 1. They require a monster cutoff (200 Ry for Ce, and 100 for Gd) 2. They require +U, especially Ce 3. Results were quite good
-- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Mon, 1 Oct 2018, 18:28 Nicola Marzari, <[email protected]> wrote: > > > Dear Martin, > > we tested a couple of pseudo libraries with the f frozen, but apart from > La they do not work that well in general. As mentioned by Christopher, > you want the f. > > Here are a few tests: > https://www.materialscloud.org/discover/sssp/plot/efficiency/Ho > > and if you eg brose the provennce tree for the Ho US pslibrary 1.0 > until you get to a PWscf calculation: > > > https://www.materialscloud.org/explore/sssp/details/f2383960-43b6-4bf6-b080-b49e43c6ce12?nodeType=CALCULATION > > you can see that the pseudo tested is > Ho.pbe-spdfn-rrkjus_psl.1.0.0.UPF > > I would tend to recommend the Wentzocvitch series, but it's true that > all rare earths are rarely tested. In addition, they have strong > multiconfigurational character, so standard LDA/GGA/GGA+U/HSE > DFT doesn't do that well. > > nicola > > > > > On 01/10/2018 10:30, Ing. Martin Matas wrote: > > Dear experts, > > > > I appreciate that many new ultrasoft pseudopotentials for rare earths by > Andrea Dal Corso have recently appeared on QE homepage. I performed > calculations with a 2-atom primitive cell of metal holmium using > Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF, with both ferromagnetic and > antiferromagnetic starting configurations. > > > > The resulting magnetization is always zero, not depending on calculation > parameters (like starting_magnetization, occupation type and degauss, or > energy cutoffs). However, exactly the same calculations using a > norm-conserving holmium pseudopotential give results with a non-zero > magnetization what I consider correct since holmium at zero temperature is > ferromagnetic. > > > > Did anyone test these new ultrasoft pseudopotentials in this way and is > there a way how to get magnetically correct results using them? > > Thanks a lot. > > > > Martin Matas > > PhD student > > University of West Bohemia > > Czech Republic > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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