Dear Peter,
It's been some time and I need to refresh my memory. The problem with
implementing scale Exc was that the straightforward scaling of Exc was
not variational with the scaling of vxc; I mean, taking variation of Exc
was giving the scaled vxc.
at some point I reversed-engineered Exc that would yield, upon
variation, the scaled vxc, and at that time I sent you my notes, but i
need to gig them out now.
More recently, Kay Dewhurst showed that you van construct a much simpler
variationally consistent scaling recipe for Exc, and they implemented
that in ELK; I can find his notes, too, I think.
Best
Igor
On 5/16/2017 9:10 AM, Peter Blaha wrote:
It was quite some time ago when I implemented the scaled Vxc.
I looked again into the paper by Mazin and I'm not completely sure about
his nomenclature about E_xc^P. If I assume that this term is just our
(E_x(up)+E_x(dn)) and my "E_c" is his f(chi)*delta epsilon_xc(n), then
spin scaling for the energy is trivial by multiplying the E_c term with
the scaling parameter s.
I've done this in the attached subroutine vxclm2.f in lapw0.
You may test it and see if it gives reasonable results. However, no
tests from my side yet. (Test eg. a non-spin-polarized calc with or
without spin-scaling must give identical E-tot)
Peter Blaha
On 05/16/2017 02:25 PM, Peter Blaha wrote:
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.niederm...@protonmail.com
To: A Mailing list for WIEN2k users <wien@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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Home page (private) http://igormazin.us/
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