[Wien] Spin changes

[Stefaan Cottenier]

That probably means that that spin configuration is totally unrealistic, and not self-consistent solution can be found.

In other words: some spin configurations correspond to local minima in the total energy landscape, and these can be stabilized even if they are not the global minimum. But other spin configurations do not correspond to a local energy minimum. They will degrade into the nearest spin configuration that does correspond to a local minimum.

Stefaan


Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens Shalika R. Bhandari
Verzonden: zondag 3 december 2017 5:12
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Spin changes

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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