[Wien] Spin changes

[Peter Blaha]

Without knowing what system it is it is difficult to comment.

What you describe happens often in itinerant (metallic) magnetic systems 
and if you did not make any mistake, it means you have found the most 
stable magnetic state.

If you are working with more localized systems (3d TM oxides, 4f, 
insulators, ..) you should probably find several metastable solutions. 
This may require DFT+U, and by constraining dmats or vorb files, you can 
usually force more and different solutions.

Am 03.12.2017 um 05:12 schrieb Shalika R. Bhandari:
> Dear wien2k users, when I provide different magnetic configuration like 
> uuuu,uddu,udud ,uudd to run scf cycle ,after some itiration its spin 
> changes automatically and gives same minimum energy after convergence . 
> So it being difficult to find the most stable state ..
> Why this happens and how to remove it?
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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