Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Tran, Fabien]

Probably yes and I think that this particular example of VO2 can be used as a 
very good one to illustrate the concept of density-driven error introduced by 
Burke:

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.111.073003<https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.111.07300$>


No, this is not possible to calculate forces by using mBJ as a potential. The 
forces have no meaning when they are calculated with a potential that is not a 
functional derivative.




From: Wien  on behalf of Xavier 
Rocquefelte 
Sent: Wednesday, May 13, 2020 9:08 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase


Thank you Fabien for your comment.

I was not thinking that the energy can be used in mBJ. It remains qualitative 
and not quantitative I imagine, because we cannot optimize the geometry with 
mBJ. Thus these mBJ in the table can be viewed as pertubation of the LDA ones, 
which are not self-consistent. Is it the idea?




Le 13/05/2020 à 08:50, Tran, Fabien a écrit :

Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they are 
incorrect as Xavier wrote. By default, the LDA energy is used with mBJLDA 
potential. So, these results in Table I correspond to the LDA functional 
evaluated with the mBJLDA orbitals. In some sense they are interesting since 
they show that the LDA functional can provide correct trends provided that 
better orbitals are used.



From: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 on behalf of Xavier Rocquefelte 
<mailto:xavier.rocquefe...@univ-rennes1.fr>
Sent: Wednesday, May 13, 2020 7:47 AM
To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase


Just one comment about this paper. They compare total energies obtained from 
mBJLDA.

However, mBJ is not self-consistent with respect to the total energy. mBJ is a 
semilocal potential.

Thus Tables I and II contain errors.

Best wishes

Xavier

Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
Dear All,
Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86, 075149 
(2012)

Thanks
Wasim

On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte 
mailto:xavier.rocquefe...@univ-rennes1.fr>> 
wrote:

Dear Wasim,

In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, thus a 
gap based on d-d transitions.

MBJ alone is not expected to open the gap. You will need to put a Hubbard term 
at least.

I recommend you to read the following article which deals with DFT+DMFT and M1 
phase of VO2.

Phys. Rev. Lett. 117, 056402 (2016)

Best regards

Xavier

Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
Dear Experts,
 I am doing some calculations for VO2 M1 phase. To get the 
correct band gap value, I applied MBJ. But, I am getting zero gap. To get the 
gap, I increased the c value. with such large c value, there is no sign of 
convergence of my calculation.

I appreciate if experts have any comments and suggestions.

Regards
Wasim



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto: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


--

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@zeus.theochem.tuwien.ac.at<mailto: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



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto: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


--

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!

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Tran, Fabien]

Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they are 
incorrect as Xavier wrote. By default, the LDA energy is used with mBJLDA 
potential. So, these results in Table I correspond to the LDA functional 
evaluated with the mBJLDA orbitals. In some sense they are interesting since 
they show that the LDA functional can provide correct trends provided that 
better orbitals are used.



From: Wien  on behalf of Xavier 
Rocquefelte 
Sent: Wednesday, May 13, 2020 7:47 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase


Just one comment about this paper. They compare total energies obtained from 
mBJLDA.

However, mBJ is not self-consistent with respect to the total energy. mBJ is a 
semilocal potential.

Thus Tables I and II contain errors.

Best wishes

Xavier

Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
Dear All,
Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86, 075149 
(2012)

Thanks
Wasim

On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte 
mailto:xavier.rocquefe...@univ-rennes1.fr>> 
wrote:

Dear Wasim,

In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, thus a 
gap based on d-d transitions.

MBJ alone is not expected to open the gap. You will need to put a Hubbard term 
at least.

I recommend you to read the following article which deals with DFT+DMFT and M1 
phase of VO2.

Phys. Rev. Lett. 117, 056402 (2016)

Best regards

Xavier

Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
Dear Experts,
 I am doing some calculations for VO2 M1 phase. To get the 
correct band gap value, I applied MBJ. But, I am getting zero gap. To get the 
gap, I increased the c value. with such large c value, there is no sign of 
convergence of my calculation.

I appreciate if experts have any comments and suggestions.

Regards
Wasim



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto: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


--

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@zeus.theochem.tuwien.ac.at<mailto: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



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto: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


--

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@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

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Thank you Xavier for your comment. I will take a more close look.

On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Just one comment about this paper. They compare total energies obtained
> from mBJLDA.
>
> However, mBJ is not self-consistent with respect to the total energy. mBJ
> is a semilocal potential.
>
> Thus Tables I and II contain errors.
>
> Best wishes
>
> Xavier
> Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
>
> Dear All,
> Sorry for my email. MBJ works for this material also.
> Please see the reference if anybody interested: PHYSICAL REVIEW B 86,
> 075149 (2012)
>
> Thanks
> Wasim
>
> On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr> wrote:
>
>> Dear Wasim,
>>
>> In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states,
>> thus a gap based on d-d transitions.
>>
>> MBJ alone is not expected to open the gap. You will need to put a Hubbard
>> term at least.
>>
>> I recommend you to read the following article which deals with DFT+DMFT
>> and M1 phase of VO2.
>> Phys. Rev. Lett. *117*, 056402 (2016)
>>
>> Best regards
>>
>> Xavier
>> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>>
>> Dear Experts,
>>  I am doing some calculations for VO2 M1 phase. To
>> get the correct band gap value, I applied MBJ. But, I am getting zero gap.
>> To get the gap, I increased the c value. with such large c value, there is
>> no sign of convergence of my calculation.
>>
>> I appreciate if experts have any comments and suggestions.
>>
>> Regards
>> Wasim
>>
>> ___
>> 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
>>
>
> ___
> 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
>
___
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

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Xavier Rocquefelte]

Just one comment about this paper. They compare total energies obtained 
from mBJLDA.


However, mBJ is not self-consistent with respect to the total energy. 
mBJ is a semilocal potential.


Thus Tables I and II contain errors.

Best wishes

Xavier

Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :

Dear All,
            Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86, 
075149 (2012)


Thanks
Wasim

On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte 
> wrote:


Dear Wasim,

In VO2, vanadium is 4+ and thus we expect one electron in V(3d)
states, thus a gap based on d-d transitions.

MBJ alone is not expected to open the gap. You will need to put a
Hubbard term at least.

I recommend you to read the following article which deals with
DFT+DMFT and M1 phase of VO2.


  Phys. Rev. Lett. *117*, 056402 (2016)

Best regards

Xavier

Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :

Dear Experts,
                     I am doing some calculations for VO2 M1
phase. To get the correct band gap value, I applied MBJ. But, I
am getting zero gap. To get the gap, I increased the c value.
with such large c value, there is no sign of convergence of my
calculation.

I appreciate if experts have any comments and suggestions.

Regards
Wasim

___
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


-- 


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@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@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@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

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Dear All,
Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86,
075149 (2012)

Thanks
Wasim

On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Wasim,
>
> In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states,
> thus a gap based on d-d transitions.
>
> MBJ alone is not expected to open the gap. You will need to put a Hubbard
> term at least.
>
> I recommend you to read the following article which deals with DFT+DMFT
> and M1 phase of VO2.
> Phys. Rev. Lett. *117*, 056402 (2016)
>
> Best regards
>
> Xavier
> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>
> Dear Experts,
>  I am doing some calculations for VO2 M1 phase. To get
> the correct band gap value, I applied MBJ. But, I am getting zero gap. To
> get the gap, I increased the c value. with such large c value, there is no
> sign of convergence of my calculation.
>
> I appreciate if experts have any comments and suggestions.
>
> Regards
> Wasim
>
> ___
> 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
>
___
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

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Xavier Rocquefelte]

Dear Wasim,

In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, 
thus a gap based on d-d transitions.


MBJ alone is not expected to open the gap. You will need to put a 
Hubbard term at least.


I recommend you to read the following article which deals with DFT+DMFT 
and M1 phase of VO2.



 Phys. Rev. Lett. *117*, 056402 (2016)

Best regards

Xavier

Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :

Dear Experts,
                     I am doing some calculations for VO2 M1 phase. To 
get the correct band gap value, I applied MBJ. But, I am getting zero 
gap. To get the gap, I increased the c value. with such large c value, 
there is no sign of convergence of my calculation.


I appreciate if experts have any comments and suggestions.

Regards
Wasim

___
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


--

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@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] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Dear Experts,
 I am doing some calculations for VO2 M1 phase. To get
the correct band gap value, I applied MBJ. But, I am getting zero gap. To
get the gap, I increased the c value. with such large c value, there is no
sign of convergence of my calculation.

I appreciate if experts have any comments and suggestions.

Regards
Wasim
___
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