After relaxation without SO, one can do one more step:
You can safely switch-off SO coupling for the O atoms and then can still
optimize their positions.
Just constrain the positions of the atoms where SO is active in case.inM.
PS: To my experience, 5d compounds (in particular in the middle, like Os, Ir
...)
are rather sensitive to SO and eg. soft-phonon behavior may depend on SO.
I don't know about "Pm" (Pu ??)
Am 19.12.2013 21:59, schrieb Parker, David S.:
Jifeng, remember that the energy associated
With spin-orbit, except perhaps for the actinides, is small
Compared with other energies in the problem, so you can probably
Get "reasonable" results by simply doing the optimization without
spin-orbit, and then include
Spin-orbit when you want the electronic structure .BTW< what is the "PM"
in BaPmO4? Best, David
On 12/19/13 3:52 PM, "Jifeng Sun" <s...@magnet.fsu.edu> wrote:
Dear Prof. Marks,
Thank you for your reply! That means it is impossible to get reasonable
results from
WIEN2K if I really want to do structure optimization (atomic positions)
for heavy
materials. Is that right?
Thanks!
Best,
Jifeng
--
Jifeng Sun
Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering
FAMU-FSU College of Engineering
Florida State University
s...@magnet.fsu.edu
----- Original Message -----
From: "Laurence Marks" <l-ma...@northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Thursday, December 19, 2013 2:54:56 PM
Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U
You cannot do force optimization with SO, it does not work (Pulay
corrections not implemented).
On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun <s...@magnet.fsu.edu> wrote:
Dear All,
I was working on a heavy material BaPm2O4. I am wondering about the
standard procedure in
doing structure optimization (both internal and external) with SO and
U. I've been trying
to look up some info. on the forum but still don't quite get it. Do I
need to use init_so
before doing 'x optimize'? Is that possible to do force minimization
with SO?? Thanks!
Best,
Jifeng
--
Jifeng Sun
Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering
FAMU-FSU College of Engineering
Florida State University
s...@magnet.fsu.edu
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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Peter Blaha
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Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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