i want to run for example a kind of heusler compound by wien2k. But in "instgen" part in initialization step i dont know what kind of spin direction is true. for example in Mn2RhSn non of element are ferromagnetism in nature thus is that true to select "n" for their spin direction.
You know that the Heusler compounds are ferromagnetism, usually thus you can select up direction for each atoms however Sn atom is non magnetic.
If you want to calculate a spin-polarized case you have to put all atoms "up". However, the non-spinpolarized case requires all atoms "n". In the last case, the anti-ferromagnetic case require one atom of Mn "up", the other Mn "dn" and all remaining atoms must be "n".
Hi!
Spin direction is along the symmetry axis of the cluster, approximately. At first, you should find the symmetry axis (or axises). Then you should estimate the angle between spin direction and symmetry axis and run your program and find cohesive energy. For different estimations, you should find the related cohesive energy. The final ground state will be the state with minimum cohesive energy and the angle between spin and symmetry axis shows spin direction respect to symmetry axis.
Best Regards
Hello,
This Hamidreza's suggestion is possible in Wien2k code only when we take into account the spin-orbit coupling, so the magnetization direction will appear in structure file (ex. 0 0 1). For that reason, you have to calculate a different magnetization direction with SO coupling.
However, I thing that Amir's question was about the spin configuration in ".inst" file, so my previous answer is the case.
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