Are you sure that you are using Save Data and DM,and CG files. First check it.
If your AFM calculations converge to a non-zero magnetic value that means a
Ferrimagnetic (FIM) soloution, but have to be very careful to make any
conclusion. You have to check the total energies of FIM and AFM(you can do
Fixed momenet calculations as well).
Sometime it happens that SCF converges to PM or FIM etc but still it depends
on material.
LDOS, you can see three col. Energy, spinup and spin down. IF your AFM
calculations converge to FIM or other magnetic structure you can also see that
behavior from your DOS.
Hope someone will also guide you more.
Vasilii Artyukhov <[EMAIL PROTECTED]> wrote:
Hi everybody,
I have a somewhat awkward question. I'm relaxing a structure that is supposed
to be magnetic. This means, a SCF run with a broken initial spin symmetry gives
a nonzero magnetic moment. But then, after some relaxation steps
(unfortunately, SIESTA only outputs the magnetic moment at the final step - or
am I missing some input flag?), the band structure becomes completely
spin-degenerate.
So after the relaxation I have a final structure with a zero magnetic moment.
But when I restart the calculation building the DM from scratch, the SCF gives
a nonzero magnetic moment, and a nonzero force. The questions are:
- what physical conclusions could be made from this behavior (AFM, etc.)?, and
- how do I make SIESTA build a new initial density matrix at every relaxation
step?
And another, more technical question: how is the local density of states (the
.LDOS file) output in spin-polarized calculations?
Best regards,
Vasilii
P.S. My input seems fine: I'm using a nice basis set, pseudo, mesh cutoff,
k-point sampling etc., and everything works great for similar systems
(supposedly).
ahman
Computational Physics Lab
Department of Physics
University of Ulsan
Republic of Korea "Whoever rules magnetism rules the world"
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