[Wien] Fixed spin moment calculation combined with spin scaling xc

Niedermayr, Arthur a.niedermayr at protonmail.com
Fri May 5 18:59:01 CEST 2017


Hello wien2k-users,

I performed a LSDA calculation with spin scaling and got a reasonable value for my magnetization (the scf cycle converged, no errors). [1]

But if I try to do it the other way around, i.e. if I perform a fixed spin moment calculation (with spin scaling parameter xc) for different magnetization values, then I don't get a minimum in the total energy at the received value of the magnetization in [1].

My questions:
Can I combine a fixed spin moment calculation with spin scaling?
If not, are there other possibilities to check the magnetization dependence of the total energy?

Best regards and thank you in advance!
Arthur Niedermayr
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