I would try to use the recommended pseudo from the SSSP library. For Gd, the recommended pseudo is from the Wentzcovitch library. I do not know if f electrons are included, though, one has to check.
It's here: https://www.materialscloud.org/discover/sssp/plot/efficiency/Gd Z=18, so with the f explicitly included (5s2, 5p6, 4f7 5d1 6s2) (Z=28 would also have 4d10) nic -- ---------------------------------------------------------------------- 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 _______________________________________________ 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
