[Wien] Strucutre Optimization with SO and GGA+U

[Jifeng Sun]

Hi David,

Thank you for your suggestion. I will have a try. Pm is Promethium in lanthanide.

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: "David S. Parker" <parkerds at ornl.gov>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, December 19, 2013 3:59:37 PM
Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U

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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