Context: I'm interested in a series of computations regarding properties of compounds of the skutterudite family . As a test I tried to run cell optimization of NaFe4Sb12 which is reported to have magnetisation of about 1.5-1.7 bohr/per Fe. When I tried to run relpbe/pslib calculation with ultrasoft pseudos and noncolin/spinorb, I got oscillation of about ~0.04 eV magnitude in SCF procedure. I was not able to achieve convergence playing with mixing and broadening setup. When I tried colin setup with n-nc pseudos, I got quick convergence, but resulting magnetic moment is zero. The system is supposedly half-metal.
The question: What are suggested parameters (requirements for pseudopotentials, (super)cell size. number of k-points) for electronic structure calculation of half-metals including heavy atoms?
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