Dear colleges,
I am trying to calculate the lattice parameters of a europium and holmium oxide mixture. However, it has been difficult to optimize the structures using the europium and holmium pseudopotentials. I read that using GGA and the PAW of these elements this task could be easy; however, tested europium and holmium PAWs are not available in the abinit site. Someone could tell me how to get them?
Best regards
Javier Pérez
about Ho and Eu PAW
Re: about Ho and Eu PAW
It may be that these have not been made, have you tried to make them yourself? The abinit web site gives a lot of information for how to make PAW atomic data sets, it's not particularly easy to learn but it's not impossible either--
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com