[Wien] LDA vs GGA

[Xavier Rocquefelte]

One more comment, LDA+U (+SOC) will be better than everything in a DFT 
level, because of iridium.


Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
>
> I really recommend to look carefully at the litterature of this system.
>
> Using mbj or hybrid will work but for what?
>
> In addition, the states at the Fermi to be properly described need 
> something you will not have in your functional.
>
> Cheers
>
> Xavier
>
>
> Le 10/04/2020 à 12:00, Wasim Raja Mondal a écrit :
>> You can use mbj and hybrid functional. It is straight forward to 
>> include spin-orbit in such calculations.
>>
>> Of course, DMFT will be the best solution. For that, you can use 
>> packages like TRIQS, Kerstn's full LDA+DMFT code is available in his 
>> website.
>>
>> https://triqs.github.io/triqs/latest/
>>
>> http://hauleweb.rutgers.edu/tutorials/
>>
>> On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte 
>> <xavier.rocquefelte at univ-rennes1.fr 
>> <mailto:xavier.rocquefelte at univ-rennes1.fr>> wrote:
>>
>>     For such a system DFT is not sufficient. You must use DMFT.
>>
>>     In addition, you should include spin-orbit coupling.
>>
>>     It is thus a very difficult situation because DMFT+SOC is not
>>     trivial at all.
>>
>>     Cheers
>>
>>     Xavier
>>
>>
>>     Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit :
>>>     Dear All:
>>>
>>>     I am working on a strongly spin-orbital coupled d^5 system,
>>>     SrIrO3 (orthorhombic). It's a Dirac semimetal with weakly
>>>     correlated (U=0.3-0.4 eV) non-magnetic ground state. With GGA+U,
>>>     for U=1eV, the system is showing a magnetic metal phase but with
>>>     LDA it is showing complely non-magnetic state. I also checked
>>>     for U=2 eV, but still GGA gave a magnetic solution but LDA
>>>     remains non-magnetic. I have also used a very fine k-mesh
>>>     (16x16x12) but still LDA remains non-magnetic. I also checked it
>>>     with PAW pseudopotential method as implemented in VASP, for both
>>>     GGA and LDA, and results were consistent with the full potential
>>>     GGA. Why full potential LDA is not showing the magnetic state??.
>>>     I have properly checked the inorb and indmc files and the
>>>     parameters are fine.
>>>
>>>     Regards,
>>>
>>>     Amit Chauhan
>>>     Research Scholar
>>>     IIT Madras
>>>
>>>
>>>     _______________________________________________
>>>     Wien mailing list
>>>     Wien at zeus.theochem.tuwien.ac.at  <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>     SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>     -- 
>>     ------------------------
>>     Institut des Sciences Chimiques de Rennes (ISCR)
>>     Univ Rennes - CNRS - UMR6226, France
>>     https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>>     ------------------------
>>     ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>>     June 26-July 3 2019, Rennes France
>>     icamm2019.sciencesconf.org  <http://icamm2019.sciencesconf.org>   : Registration opening soon, see you there!
>>
>>     _______________________________________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac.at
>>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>     SEARCH the MAILING-LIST at:
>>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> -- 
> ------------------------
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
> https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> ------------------------
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes France
> icamm2019.sciencesconf.org  : Registration opening soon, see you there!
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200410/cf6ba6a7/attachment.html>