[Wien] Strucutre Optimization with SO and GGA+U

[Peter Blaha]

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" <sun at 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
>> sun at magnet.fsu.edu
>>
>> ----- Original Message -----
>> From: "Laurence Marks" <L-marks at northwestern.edu>
>> To: "A Mailing list for WIEN2k users" <wien at 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 <sun at 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
>>> sun at 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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>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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