Re: [Wien] LDA vs GGA

[Xavier Rocquefelte]

I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in eV.

You could test many Ueff values and check how the magnetic moment evolves.

Here are papers which could help. In the first one they did LDA+U+SOC 
with U = 0, 1 and 2 eV.


https://www.nature.com/articles/srep30309

https://arxiv.org/ftp/arxiv/papers/1511/1511.06979.pdf

Cheers

Xavier

Le 10/04/2020 à 12:13, Amit Chauhan ph17d008 a écrit :
Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground 
state properly. But my query is related to the magnetic moment. Why it 
is magnetic in GGA but non-magnetic in LDA for U values I have suggested.


शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte 
> ने लिखा:


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
mailto:xavier.rocquefe...@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


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Re: [Wien] LDA vs GGA

[Amit Chauhan ph17d008]

Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground
state properly. But my query is related to the magnetic moment. Why it is
magnetic in GGA but non-magnetic in LDA for U values I have suggested.

शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> ने लिखा:

> 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.rocquefe...@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 
>> listw...@zeus.theochem.tuwien.ac.athttp://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, 
>> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> 
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
>> opening soon, see you there!
>>
>> ___
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>
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> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
>
> ___
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>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
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Re: [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 
> 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


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Re: [Wien] LDA vs GGA

[Amit Chauhan ph17d008]

No, because my query is not related to band gap corrections.

शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal 
ने लिखा:

> 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.rocquefe...@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 
>> listw...@zeus.theochem.tuwien.ac.athttp://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, 
>> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> 
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
>> opening soon, see you there!
>>
>> ___
>> Wien mailing list
>> Wien@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
>>
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Re: [Wien] LDA vs GGA

[Xavier Rocquefelte]

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 
> 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


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Re: [Wien] LDA vs GGA

[Wasim Raja Mondal]

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.rocquefe...@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 
> listw...@zeus.theochem.tuwien.ac.athttp://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, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
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>
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Re: [Wien] LDA vs GGA

[Xavier Rocquefelte]

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


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[Wien] LDA vs GGA

[Amit Chauhan ph17d008]

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
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