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

[Niedermayr, Arthur]

Hello,

I would really appreciate it if somebody could tell me if a fixed spin moment calculation combined with spin scaling is possible in WIEN2k.

Best regards,
Arthur Niedermayr

-------- Original Message --------
Subject: Fixed spin moment calculation combined with spin scaling xc
Local Time: 5. Mai 2017 6:59 PM
UTC Time: 5. Mai 2017 16:59
From: a.niedermayr at protonmail.com
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

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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