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

[Peter Blaha]

Yes and no.

Technically I guess you can do it.

However, the spin scaling is implemented only in the potential, i.e. the 
spin-scaling will reduce the spin-polarized Vxc and thus the magnetic 
moments. But with FSM you increase the EF-shifts, until the moment is 
what you like.
Exc, which you usually need in an FSM calculation has not been 
implemented with spin.scaling in wien2k.

One should check the paper of Mazin and see how this should be 
implemented. It should not be so difficult, but ...

On 05/16/2017 12:30 PM, "Niedermayr, Arthur" wrote:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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