16.04.2019 12:29, Penny, Charles wrote:
I am running spin-polarised calculations on a range of iron-spinel
structures (namely, magnetite (Fe3O4), maghemite (gamma-Fe2O3) and
greigite (Fe3S4)) with the objective of calculating magnetic exchange
energies in these minerals. This requires calculating total energies of
lot of different spinconfigurations. This process has worked well for
magnetite and maghemite, but I have encountered a problem with greigite.
When I run a calculation on a spin configuration of greigite that isn’t
the ferrimagnetic ground state (e.g. a ferromagnetic configuration) the
calculation converges to the ferrimagnetic solution, with the sublattice
moments pointing in opposing directions.
When I define a ferrimagnetic spin configuration, the calculation
proceeds as expected, with the final moments looking like;
rkmax_8_k_500.scf::ENE: ********** TOTAL ENERGY IN Ry =-43322.30312592
k_500_rkmax_8.scf::ENE: ********** TOTAL ENERGY IN Ry =-43322.30312578
1. I'd like to add that the program can randomly miss second solution,
better check it with some other initial magnetic structure.
2. For the Fe-Al system I obtained one or two solutions depending on the
lattice parameter and Al concentration.
Best wishes
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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