Re: [Wien] A basic question regarding atomic coordinates optimization

[shamik chakrabarti]

Dear Prof. Marks & Prof. Gavin,

Thank you for your responses. I will go
through the study materials.

with kind regards,

On Mon, 4 Jul 2022 at 03:01, Laurence Marks 
wrote:

> I need to rewrite the README. Having just looked at it fresh, it has
> pieces from multiple releases hashed together in a way that few (perhaps
> none) can understand.
>
> The PowerPoint at
> http://www.numis.northwestern.edu/Presentations/MSR1a.pptx
> Is better, but it has no words!
>
> Best at the moment is to read the most recent paper on the Predictive
> mixing.
> https://doi.org/10.1021/acs.jctc.1c00630
>
> Maybe next week...
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jul 3, 2022, 3:09 PM Laurence Marks 
> wrote:
>
>> You should look at README_10.8, also at
>> http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf
>>
>> Unfortunately the one that Gavin cited is for constrained optimization,
>> which is useful for finding barriers although still a little experimental.
>> It does not give information on the structure optimization using MSR1a.
>> (PORT is different; for that look up "quasi-Newton optimization".)
>>
>> For reference, in some respects MSR1, MSR1a and PORT are AI. They are not
>> simple.
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering, Northwestern University
>> www.numis.northwestern.edu
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Sun, Jul 3, 2022, 2:59 PM Gavin Abo  wrote:
>>
>>> Not sure if it helpful or not, but should it be, there was a thread of
>>> posts related to force minimization back in March of 2021, in it you can
>>> see it references a "README_Constraints.pdf":
>>>
>>>
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html
>>>
>>> The README_Constraints.pdf appears to be identical to the "Constraint
>>> structure optimization (pdf)" link which is on the WIEN2k webpage among
>>> other structure optimization documentation (Structure optimization-notes,
>>> Notes on the mixer, ...):
>>>
>>> http://www.wien2k.at/reg_user/textbooks/
>>>
>>> Kind Regards,
>>> Gavin
>>> WIEN2k user
>>>
>>> On 7/3/2022 1:26 PM, shamik chakrabarti wrote:
>>>
>>> Dear Wien2k users,
>>>   I have a basic question. When the force at
>>> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
>>> & if the force at each atom is found to be larger than the cut-off values,
>>> the shifting of atomic coordinates occurs for searching equilibrium. Now,
>>> here the question arises:
>>>
>>> *How did the algorithm know which way to proceed? *
>>>
>>> For volume optimization, we fed the data of the lattice parameters & the
>>> code performs the calculation on the same. But during force minimization,
>>> we did not feed the values of atomic coordinates apart from the initial
>>> values, still the code search for new atomic coordinates spontaneously? Is
>>> it AI?
>>>
>>> Looking forward to your reply
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>>
>>> ___
>>> 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
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding atomic coordinates optimization

[Laurence Marks]

I need to rewrite the README. Having just looked at it fresh, it has pieces
from multiple releases hashed together in a way that few (perhaps none) can
understand.

The PowerPoint at http://www.numis.northwestern.edu/Presentations/MSR1a.pptx
Is better, but it has no words!

Best at the moment is to read the most recent paper on the Predictive
mixing.
https://doi.org/10.1021/acs.jctc.1c00630

Maybe next week...

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 3, 2022, 3:09 PM Laurence Marks 
wrote:

> You should look at README_10.8, also at
> http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf
>
> Unfortunately the one that Gavin cited is for constrained optimization,
> which is useful for finding barriers although still a little experimental.
> It does not give information on the structure optimization using MSR1a.
> (PORT is different; for that look up "quasi-Newton optimization".)
>
> For reference, in some respects MSR1, MSR1a and PORT are AI. They are not
> simple.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jul 3, 2022, 2:59 PM Gavin Abo  wrote:
>
>> Not sure if it helpful or not, but should it be, there was a thread of
>> posts related to force minimization back in March of 2021, in it you can
>> see it references a "README_Constraints.pdf":
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html
>>
>> The README_Constraints.pdf appears to be identical to the "Constraint
>> structure optimization (pdf)" link which is on the WIEN2k webpage among
>> other structure optimization documentation (Structure optimization-notes,
>> Notes on the mixer, ...):
>>
>> http://www.wien2k.at/reg_user/textbooks/
>>
>> Kind Regards,
>> Gavin
>> WIEN2k user
>>
>> On 7/3/2022 1:26 PM, shamik chakrabarti wrote:
>>
>> Dear Wien2k users,
>>   I have a basic question. When the force at
>> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
>> & if the force at each atom is found to be larger than the cut-off values,
>> the shifting of atomic coordinates occurs for searching equilibrium. Now,
>> here the question arises:
>>
>> *How did the algorithm know which way to proceed? *
>>
>> For volume optimization, we fed the data of the lattice parameters & the
>> code performs the calculation on the same. But during force minimization,
>> we did not feed the values of atomic coordinates apart from the initial
>> values, still the code search for new atomic coordinates spontaneously? Is
>> it AI?
>>
>> Looking forward to your reply
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> ___
>> 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] A basic question regarding atomic coordinates optimization

[Laurence Marks]

You should look at README_10.8, also at
http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf

Unfortunately the one that Gavin cited is for constrained optimization,
which is useful for finding barriers although still a little experimental.
It does not give information on the structure optimization using MSR1a.
(PORT is different; for that look up "quasi-Newton optimization".)

For reference, in some respects MSR1, MSR1a and PORT are AI. They are not
simple.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 3, 2022, 2:59 PM Gavin Abo  wrote:

> Not sure if it helpful or not, but should it be, there was a thread of
> posts related to force minimization back in March of 2021, in it you can
> see it references a "README_Constraints.pdf":
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html
>
> The README_Constraints.pdf appears to be identical to the "Constraint
> structure optimization (pdf)" link which is on the WIEN2k webpage among
> other structure optimization documentation (Structure optimization-notes,
> Notes on the mixer, ...):
>
> http://www.wien2k.at/reg_user/textbooks/
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 7/3/2022 1:26 PM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>   I have a basic question. When the force at
> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
> & if the force at each atom is found to be larger than the cut-off values,
> the shifting of atomic coordinates occurs for searching equilibrium. Now,
> here the question arises:
>
> *How did the algorithm know which way to proceed? *
>
> For volume optimization, we fed the data of the lattice parameters & the
> code performs the calculation on the same. But during force minimization,
> we did not feed the values of atomic coordinates apart from the initial
> values, still the code search for new atomic coordinates spontaneously? Is
> it AI?
>
> Looking forward to your reply
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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] A basic question regarding atomic coordinates optimization

[Gavin Abo]

Not sure if it helpful or not, but should it be, there was a thread of 
posts related to force minimization back in March of 2021, in it you can 
see it references a "README_Constraints.pdf":


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html

The README_Constraints.pdf appears to be identical to the "Constraint 
structure optimization (pdf)" link which is on the WIEN2k webpage among 
other structure optimization documentation (Structure 
optimization-notes, Notes on the mixer, ...):


http://www.wien2k.at/reg_user/textbooks/

Kind Regards,

Gavin
WIEN2k user

On 7/3/2022 1:26 PM, shamik chakrabarti wrote:

Dear Wien2k users,
                              I have a basic question. When the force 
at each atom is calculated & compared with the cut-off values ( ~ 2 
mRy/a.u.) & if the force at each atom is found to be larger than the 
cut-off values, the shifting of atomic coordinates occurs for 
searching equilibrium. Now, here the question arises:


*How did the algorithm know which way to proceed? *

For volume optimization, we fed the data of the lattice parameters & 
the code performs the calculation on the same. But during force 
minimization, we did not feed the values of atomic coordinates apart 
from the initial values, still the code search for new atomic 
coordinates spontaneously? Is it AI?


Looking forward to your reply

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India___
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Re: [Wien] A basic question regarding atomic coordinates optimization

[shamik chakrabarti]

Ok, Sir, I will read it. Thank you

On Mon, 4 Jul 2022 at 01:09, Laurence Marks 
wrote:

> Please read the documentation that comes with the mixer.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jul 3, 2022, 2:26 PM shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>   I have a basic question. When the force at
>> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
>> & if the force at each atom is found to be larger than the cut-off values,
>> the shifting of atomic coordinates occurs for searching equilibrium. Now,
>> here the question arises:
>>
>> *How did the algorithm know which way to proceed? *
>>
>> For volume optimization, we fed the data of the lattice parameters & the
>> code performs the calculation on the same. But during force minimization,
>> we did not feed the values of atomic coordinates apart from the initial
>> values, still the code search for new atomic coordinates spontaneously? Is
>> it AI?
>>
>> Looking forward to your reply
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Re: [Wien] A basic question regarding atomic coordinates optimization

[Laurence Marks]

Please read the documentation that comes with the mixer.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 3, 2022, 2:26 PM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>   I have a basic question. When the force at
> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
> & if the force at each atom is found to be larger than the cut-off values,
> the shifting of atomic coordinates occurs for searching equilibrium. Now,
> here the question arises:
>
> *How did the algorithm know which way to proceed? *
>
> For volume optimization, we fed the data of the lattice parameters & the
> code performs the calculation on the same. But during force minimization,
> we did not feed the values of atomic coordinates apart from the initial
> values, still the code search for new atomic coordinates spontaneously? Is
> it AI?
>
> Looking forward to your reply
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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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[Wien] A basic question regarding atomic coordinates optimization

[shamik chakrabarti]

Dear Wien2k users,
  I have a basic question. When the force at
each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
& if the force at each atom is found to be larger than the cut-off values,
the shifting of atomic coordinates occurs for searching equilibrium. Now,
here the question arises:

*How did the algorithm know which way to proceed? *

For volume optimization, we fed the data of the lattice parameters & the
code performs the calculation on the same. But during force minimization,
we did not feed the values of atomic coordinates apart from the initial
values, still the code search for new atomic coordinates spontaneously? Is
it AI?

Looking forward to your reply

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[shamik chakrabarti]

Thank you Sir. I understand.

With regards,

On Sun, Jun 26, 2022, 22:46 delamora  wrote:

> I do not know if it would be large, but to compare them you need to use
> compatible systems, and that includes Rmt
>
> Pablo
> --
>
> Dear Prof. Delamora,
>
> Thank you for your reply. You are right that we should
> keep Rmt (Li) to 1.66 for both cases. However, my question is whether such
> a small difference in Rmt of 0.06 would influence total energy in a
> considerable way?
>
> with regards,
>
> On Sun, 26 Jun 2022 at 06:30, delamora  wrote:
>
> I would assume that if you want to compare these 2 systems in energy then
> you need to use the same Rmt in both systems, and it would be with 1.66,
> otherwise I assume that in the secont system (after Li extracction) the
> spheres will overlap if 1.72 is used.
> Now, if you have different # of atoms in each system then I cannot see how
> you can compare these systems.
>
> Pablo
>
> --
> Dear Prof. Blaha,
>
>In a lithium-based compound, I have Rmt(Li)=1.72 while
> after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
> becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
> calculation of Li extraction voltage or I may need to fix both of them
> either at 1.72 or at 1.66?
>
> Looking forward to your advice.
>
> with regards,
>
> On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
> wrote:
>
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha 
> wrote:
>
> When these are 2 independent calculations, the RMT can differ and the
> optimal choice should be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > 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
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
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>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
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>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[delamora]

I do not know if it would be large, but to compare them you need to use 
compatible systems, and that includes Rmt

Pablo


Dear Prof. Delamora,

Thank you for your reply. You are right that we should keep 
Rmt (Li) to 1.66 for both cases. However, my question is whether such a small 
difference in Rmt of 0.06 would influence total energy in a considerable way?

with regards,

On Sun, 26 Jun 2022 at 06:30, delamora 
mailto:delam...@unam.mx>> wrote:
I would assume that if you want to compare these 2 systems in energy then you 
need to use the same Rmt in both systems, and it would be with 1.66, otherwise 
I assume that in the secont system (after Li extracction) the spheres will 
overlap if 1.72 is used.
Now, if you have different # of atoms in each system then I cannot see how you 
can compare these systems.

Pablo


Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while after 
extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes 
Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation 
of Li extraction voltage or I may need to fix both of them either at 1.72 or at 
1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.

If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.

Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>   I have a basic question regarding Rmt. Whether the
> same element at different compounds can have different Rmt?
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> Wien mailing list
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Indian Institute of Technology Patna
Bihta-801103
Patna
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[shamik chakrabarti]

Dear Prof. Delamora,

Thank you for your reply. You are right that we should
keep Rmt (Li) to 1.66 for both cases. However, my question is whether such
a small difference in Rmt of 0.06 would influence total energy in a
considerable way?

with regards,

On Sun, 26 Jun 2022 at 06:30, delamora  wrote:

> I would assume that if you want to compare these 2 systems in energy then
> you need to use the same Rmt in both systems, and it would be with 1.66,
> otherwise I assume that in the secont system (after Li extracction) the
> spheres will overlap if 1.72 is used.
> Now, if you have different # of atoms in each system then I cannot see how
> you can compare these systems.
>
> Pablo
>
> --
> Dear Prof. Blaha,
>
>In a lithium-based compound, I have Rmt(Li)=1.72 while
> after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
> becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
> calculation of Li extraction voltage or I may need to fix both of them
> either at 1.72 or at 1.66?
>
> Looking forward to your advice.
>
> with regards,
>
> On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
> wrote:
>
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha 
> wrote:
>
> When these are 2 independent calculations, the RMT can differ and the
> optimal choice should be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
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> > SEARCH the MAILING-LIST at:
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>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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Department of Physics
Indian Institute of Technology Patna
Bihta-801103
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[delamora]

I would assume that if you want to compare these 2 systems in energy then you 
need to use the same Rmt in both systems, and it would be with 1.66, otherwise 
I assume that in the secont system (after Li extracction) the spheres will 
overlap if 1.72 is used.
Now, if you have different # of atoms in each system then I cannot see how you 
can compare these systems.

Pablo


Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while after 
extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes 
Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation 
of Li extraction voltage or I may need to fix both of them either at 1.72 or at 
1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.

If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.

Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>   I have a basic question regarding Rmt. Whether the
> same element at different compounds can have different Rmt?
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> Wien mailing list
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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
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--
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Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
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Indian Institute of Technology Patna
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[shamik chakrabarti]

Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while
after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
calculation of Li extraction voltage or I may need to fix both of them
either at 1.72 or at 1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
wrote:

> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha 
> wrote:
>
>> When these are 2 independent calculations, the RMT can differ and the
>> optimal choice should be taken for each compound.
>>
>> If you want to compare total energies (or maybe partial charges), the
>> RMTs must be identical.
>>
>> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
>> > Dear Wien2k users,
>> >
>> >   I have a basic question regarding Rmt. Whether
>> the
>> > same element at different compounds can have different Rmt?
>> >
>> > Looking forward to hearing from you.
>> >
>> > with regards,
>> >
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> > ___
>> > 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
>>
>> --
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at
>> -
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[shamik chakrabarti]

Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
wrote:

> When these are 2 independent calculations, the RMT can differ and the
> optimal choice should be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > 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
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[Peter Blaha]

When these are 2 independent calculations, the RMT can differ and the 
optimal choice should be taken for each compound.


If you want to compare total energies (or maybe partial charges), the 
RMTs must be identical.


Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:

Dear Wien2k users,

                      I have a basic question regarding Rmt. Whether the 
same element at different compounds can have different Rmt?


Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] A basic question regarding Rmt of the same element at different compounds

[shamik chakrabarti]

Dear Wien2k users,

 I have a basic question regarding Rmt. Whether the
same element at different compounds can have different Rmt?

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding using GGA+U approach

[shamik chakrabarti]

Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!

For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration
gives voltage very well matched with experiment & hence we can say that the
approach is right.

On a similar note, as I have applied U for B in ABS2 if we put U on B
(which is a metal), both the reactant & product contain U applied to B in
the reaction  ABS2 + A =2A2S +B, whether the approach would lead to a good
approximation for prediction of voltage for novel materials?

Again, I am not sure about using U for metal B!

Looking forward to your replies,
 with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding using GGA+U approach

[Tran, Fabien]

Besides mBJ, self-consistent meta-GGA are not yet in the released WIEN2k 
versions.


From: Wien  on behalf of Peter Blaha 

Sent: Friday, February 11, 2022 8:50 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A basic question regarding using GGA+U approach

Hmm.

Depending on the metal, a hybrid DFT calculation for the metal is as
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also affects
the "free-electron" like 4s electrons ...

Formation energies (voltages) with correlated electrons are always
"tricky". I think Ceder has published a lot of such calculations on
voltages including various more or less empirical "tricks".

Eventually, you may try a meta-GGA ., but this is probably also not
very good.

Best regards
Peter Blaha

Am 2/11/22 um 08:19 schrieb xavier rocquefelte:
> Dear Shamik,
>
> To my point of view using the strategy (1) is not correct. I understand
> that B will require a different treatment in ABS2 and pure B phases.
>
> You certainly has no other choice than using hybrid functional for all
> calculations ... and then you will be able to compare to the results of
> strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
>> Dear Wien2k users,
>>
>>I have studied the intercalation of A in
>> BS2 to form ABS2. In this calculation, I have used Hubbard U for B in
>> BS2, and in ABS2 & I got reasonable voltage.
>> However, now I want to study the voltage corresponding to the
>> conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal &
>> hence to simulate the voltage
>> (1) Should I need to consider the energy value corresponding to GGA+U
>> approach applied to ABS2 or,
>> (2) Should I need to consider the energy value corresponding to GGA
>> approach applied to ABS2
>>
>> As A & A2S & B have been simulated using GGA.
>>
>> Looking forward to your reply in this regard.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> ___
>> 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
>
> --
> 
> Professeur des Universités de Rennes 1
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
> https://iscr.univ-rennes1.fr/xavier-rocquefelte
> 
>
>
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--
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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
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Re: [Wien] A basic question regarding using GGA+U approach

[shamik chakrabarti]

Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!

For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration
gives voltage very well matched with experiment & hence we can say that the
approach is right.

On a similar note, as I have applied U for B in ABS2 if we put U on B
(which is a metal), both the reactant & product contain U applied to B in
the reaction  ABS2 + A =2A2S +B, whether the approach would lead to a good
approximation for prediction of voltage for novel metals?

Again, I am not sure about using U for metal B!

Looking forward to your replies,
 with regards,

On Fri, 11 Feb 2022 at 14:05, xavier rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> "criminal murder of defenceless electrons."
>
> Fantastic :) !
>
> Have a nice day Laurence
>
> Cheers
>
> Xavier
> On 11/02/2022 09:23, Laurence Marks wrote:
>
> Let me add from an experimental view.
>
> If values of the voltages (formation energies) are known from experiment,
> then calculating them and getting "agreement" is criminal murder of
> defenceless electrons.
>
> If the values are not known, all one can do is calculate for similar
> systems where they are known and adjust the U or hybrid fractions to best
> fit energies/atomic positions etc of the known.
>
> Then use these values unchanged for the unknown.
>
> Will the values be right? Nobody on this or any other list can tell you
> that. All one can say is that the voltages will be an honest estimate.
>
> 
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Feb 11, 2022, 2:11 AM Tran, Fabien 
> wrote:
>
>> There are certainly works reporting calculations on similar systems and
>> for similar purpose as yours.
>> Just read a few of them to figure out which approach may be appropriate.
>>
>> ________
>> From: Wien  on behalf of shamik
>> chakrabarti 
>> Sent: Friday, February 11, 2022 8:34 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] A basic question regarding using GGA+U approach
>>
>> Dear Prof. Xavier,
>>  .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your
>> advice & go for hybrid calculation for all.
>>
>> With regards,
>>
>> On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <
>> xavier.rocquefe...@univ-rennes1.fr> xavier.rocquefe...@univ-rennes1.fr>> wrote:
>>
>> Dear Shamik,
>>
>> To my point of view using the strategy (1) is not correct. I understand
>> that B will require a different treatment in ABS2 and pure B phases.
>>
>> You certainly has no other choice than using hybrid functional for all
>> calculations ... and then you will be able to compare to the results of
>> strategy (2).
>>
>> Best Regards
>>
>> Xavier
>>
>>
>>
>> On 11/02/2022 06:40, shamik chakrabarti wrote:
>> Dear Wien2k users,
>>
>>I have studied the intercalation of A in BS2
>> to form ABS2. In this calculation, I have used Hubbard U for B in BS2, and
>> in ABS2 & I got reasonable voltage.
>> However, now I want to study the voltage corresponding to the conversion
>> reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
>> the voltage
>> (1) Should I need to consider the energy value corresponding to GGA+U
>> approach applied to ABS2 or,
>> (2) Should I need to consider the energy value corresponding to GGA
>> approach applied to ABS2
>>
>> As A & A2S & B have been simulated using GGA.
>>
>> Looking forward to your reply in this regard.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Z

Re: [Wien] A basic question regarding using GGA+U approach

[Laurence Marks]

Let me add from an experimental view.

If values of the voltages (formation energies) are known from experiment,
then calculating them and getting "agreement" is criminal murder of
defenceless electrons.

If the values are not known, all one can do is calculate for similar
systems where they are known and adjust the U or hybrid fractions to best
fit energies/atomic positions etc of the known.

Then use these values unchanged for the unknown.

Will the values be right? Nobody on this or any other list can tell you
that. All one can say is that the voltages will be an honest estimate.



--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Feb 11, 2022, 2:11 AM Tran, Fabien  wrote:

> There are certainly works reporting calculations on similar systems and
> for similar purpose as yours.
> Just read a few of them to figure out which approach may be appropriate.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Friday, February 11, 2022 8:34 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] A basic question regarding using GGA+U approach
>
> Dear Prof. Xavier,
>  .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your
> advice & go for hybrid calculation for all.
>
> With regards,
>
> On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr xavier.rocquefe...@univ-rennes1.fr>> wrote:
>
> Dear Shamik,
>
> To my point of view using the strategy (1) is not correct. I understand
> that B will require a different treatment in ABS2 and pure B phases.
>
> You certainly has no other choice than using hybrid functional for all
> calculations ... and then you will be able to compare to the results of
> strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
> Dear Wien2k users,
>
>I have studied the intercalation of A in BS2 to
> form ABS2. In this calculation, I have used Hubbard U for B in BS2, and in
> ABS2 & I got reasonable voltage.
> However, now I want to study the voltage corresponding to the conversion
> reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
> the voltage
> (1) Should I need to consider the energy value corresponding to GGA+U
> approach applied to ABS2 or,
> (2) Should I need to consider the energy value corresponding to GGA
> approach applied to ABS2
>
> As A & A2S & B have been simulated using GGA.
>
> Looking forward to your reply in this regard.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
> ___
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>
>
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> 
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> Univ Rennes - CNRS - UMR6226, France
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Re: [Wien] A basic question regarding using GGA+U approach

[Tran, Fabien]

There are certainly works reporting calculations on similar systems and for 
similar purpose as yours.
Just read a few of them to figure out which approach may be appropriate.


From: Wien  on behalf of shamik 
chakrabarti 
Sent: Friday, February 11, 2022 8:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] A basic question regarding using GGA+U approach

Dear Prof. Xavier,
 .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your advice 
& go for hybrid calculation for all.

With regards,

On Fri, Feb 11, 2022, 12:49 xavier rocquefelte 
mailto:xavier.rocquefe...@univ-rennes1.fr>> 
wrote:

Dear Shamik,

To my point of view using the strategy (1) is not correct. I understand that B 
will require a different treatment in ABS2 and pure B phases.

You certainly has no other choice than using hybrid functional for all 
calculations ... and then you will be able to compare to the results of 
strategy (2).

Best Regards

Xavier



On 11/02/2022 06:40, shamik chakrabarti wrote:
Dear Wien2k users,

   I have studied the intercalation of A in BS2 to form 
ABS2. In this calculation, I have used Hubbard U for B in BS2, and in ABS2 & I 
got reasonable voltage.
However, now I want to study the voltage corresponding to the conversion 
reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate the 
voltage
(1) Should I need to consider the energy value corresponding to GGA+U approach 
applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA approach 
applied to ABS2

As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



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Re: [Wien] A basic question regarding using GGA+U approach

[xavier rocquefelte]

You are right Peter.

Here is a paper of Ceder: https://www.nature.com/articles/npjcompumats20162

It is quite tricky.

Cheers

Xavier

On 11/02/2022 08:50, Peter Blaha wrote:

Hmm.

Depending on the metal, a hybrid DFT calculation for the metal is as 
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also 
affects the "free-electron" like 4s electrons ...


Formation energies (voltages) with correlated electrons are always 
"tricky". I think Ceder has published a lot of such calculations on 
voltages including various more or less empirical "tricks".


Eventually, you may try a meta-GGA ., but this is probably also 
not very good.


Best regards
Peter Blaha

Am 2/11/22 um 08:19 schrieb xavier rocquefelte:

Dear Shamik,

To my point of view using the strategy (1) is not correct. I 
understand that B will require a different treatment in ABS2 and pure 
B phases.


You certainly has no other choice than using hybrid functional for 
all calculations ... and then you will be able to compare to the 
results of strategy (2).


Best Regards

Xavier



On 11/02/2022 06:40, shamik chakrabarti wrote:

Dear Wien2k users,

                           I have studied the intercalation of A in 
BS2 to form ABS2. In this calculation, I have used Hubbard U for B 
in BS2, and in ABS2 & I got reasonable voltage.
However, now I want to study the voltage corresponding to the 
conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal & 
hence to simulate the voltage
(1) Should I need to consider the energy value corresponding to 
GGA+U approach applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA 
approach applied to ABS2


As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Re: [Wien] A basic question regarding using GGA+U approach

[Peter Blaha]

Hmm.

Depending on the metal, a hybrid DFT calculation for the metal is as 
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also affects 
the "free-electron" like 4s electrons ...


Formation energies (voltages) with correlated electrons are always 
"tricky". I think Ceder has published a lot of such calculations on 
voltages including various more or less empirical "tricks".


Eventually, you may try a meta-GGA ., but this is probably also not 
very good.


Best regards
Peter Blaha

Am 2/11/22 um 08:19 schrieb xavier rocquefelte:

Dear Shamik,

To my point of view using the strategy (1) is not correct. I understand 
that B will require a different treatment in ABS2 and pure B phases.


You certainly has no other choice than using hybrid functional for all 
calculations ... and then you will be able to compare to the results of 
strategy (2).


Best Regards

Xavier



On 11/02/2022 06:40, shamik chakrabarti wrote:

Dear Wien2k users,

                           I have studied the intercalation of A in 
BS2 to form ABS2. In this calculation, I have used Hubbard U for B in 
BS2, and in ABS2 & I got reasonable voltage.
However, now I want to study the voltage corresponding to the 
conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal & 
hence to simulate the voltage
(1) Should I need to consider the energy value corresponding to GGA+U 
approach applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA 
approach applied to ABS2


As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Univ Rennes - CNRS - UMR6226, France
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Re: [Wien] A basic question regarding using GGA+U approach

[shamik chakrabarti]

Dear Prof. Xavier,
 .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your
advice & go for hybrid calculation for all.

With regards,

On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Shamik,
>
> To my point of view using the strategy (1) is not correct. I understand
> that B will require a different treatment in ABS2 and pure B phases.
>
> You certainly has no other choice than using hybrid functional for all
> calculations ... and then you will be able to compare to the results of
> strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>I have studied the intercalation of A in BS2 to
> form ABS2. In this calculation, I have used Hubbard U for B in BS2, and in
> ABS2 & I got reasonable voltage.
> However, now I want to study the voltage corresponding to the conversion
> reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
> the voltage
> (1) Should I need to consider the energy value corresponding to GGA+U
> approach applied to ABS2 or,
> (2) Should I need to consider the energy value corresponding to GGA
> approach applied to ABS2
>
> As A & A2S & B have been simulated using GGA.
>
> Looking forward to your reply in this regard.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
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> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
> --
> 
> Professeur des Universités de Rennes 1
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/xavier-rocquefelte
> 
>
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[Wien] A basic question regarding using GGA+U approach

[shamik chakrabarti]

Dear Wien2k users,

   I have studied the intercalation of A in BS2 to
form ABS2. In this calculation, I have used Hubbard U for B in BS2, and in
ABS2 & I got reasonable voltage.
However, now I want to study the voltage corresponding to the conversion
reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
the voltage
(1) Should I need to consider the energy value corresponding to GGA+U
approach applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA
approach applied to ABS2

As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding the band structure

[shamik chakrabarti]

Dear Prof. Blaha,

   Thank you for your response, Sir. It will be helpful.

with regards,

On Sun, 19 Sept 2021 at 11:58, Peter Blaha 
wrote:

> It is of course correct. In a P cell, you get the P reciprocal lattice.
>
> However, in order to compare with the original fcc bands, you can use
>
> fold2bloch (see unsupported software at our home page).
>
> It allows you to fold te P bands back to FCC and you will be able to see
> the new features (non-bloch character) due to the impurities as compared
> to the original bands.
>
> Am 19.09.2021 um 07:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >  We have transformed a material with FCC space group
> > symmetry to primitive lattice by forming a supercell in order to
> > incorporate the substitution of an element partially.
> >
> > *Our query is:* when we are trying to plot band structure, we are
> > getting the special symmetric points corresponding to simple cubic
> > symmetry while not getting the special points corresponding to FCC
> > symmetry.
> >
> > In this regard, while the plotted band structure is correct or wrong? If
> > its wrong what is the remedy.
> >
> > Thanks in advance.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding the band structure

[Peter Blaha]

It is of course correct. In a P cell, you get the P reciprocal lattice.

However, in order to compare with the original fcc bands, you can use

fold2bloch (see unsupported software at our home page).

It allows you to fold te P bands back to FCC and you will be able to see 
the new features (non-bloch character) due to the impurities as compared 
to the original bands.


Am 19.09.2021 um 07:22 schrieb shamik chakrabarti:

Dear Wien2k users,

                     We have transformed a material with FCC space group 
symmetry to primitive lattice by forming a supercell in order to 
incorporate the substitution of an element partially.


*Our query is:* when we are trying to plot band structure, we are 
getting the special symmetric points corresponding to simple cubic 
symmetry while not getting the special points corresponding to FCC 
symmetry.


In this regard, while the plotted band structure is correct or wrong? If 
its wrong what is the remedy.


Thanks in advance.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] A basic question regarding the band structure

[shamik chakrabarti]

Dear Wien2k users,

We have transformed a material with FCC space group
symmetry to primitive lattice by forming a supercell in order to
incorporate the substitution of an element partially.

*Our query is:* when we are trying to plot band structure, we are getting
the special symmetric points corresponding to simple cubic symmetry
while not getting the special points corresponding to FCC symmetry.

In this regard, while the plotted band structure is correct or wrong? If
its wrong what is the remedy.

Thanks in advance.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question

[shamik chakrabarti]

Dear Prof. Xavier & Prof. Tran,

  Thank you so much for your illustration and
weblinks. These will be of immense help to me.

Thanks once again.

with best regards,

On Mon, 17 Feb 2020 at 13:29, Tran, Fabien  wrote:

> https://aip.scitation.org/doi/10.1063/1.4704546
>
> https://pubs.acs.org/doi/10.1021/cr200107z
>
> https://aip.scitation.org/doi/10.1063/1.4869598
>
> https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897
>
> https://science.sciencemag.org/content/298/5594/759
>
> https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Monday, February 17, 2020 7:44 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] A basic question
>
> Dear Wien2k users & Experts,
>
>  I have a basic question regarding
> simulation using different functionals. I have learned that simulation
> using mbj would provide more accurate band gap than it is provided by
> either GGA or GGA+U or nlvdw. On the contrary, if we want to check accurate
> lattice parameters we go for rev-vdW-DF2 & again if we need to check
> accurate cohesive energy we go for SCAN. So, for checking different
> parameters we use different functionals while one property with one
> functional may be correct & at the same time one property with the same
> functional is not accurate enough.
>
> Why is that so? Why there is no unique functional by using which we can
> get all the properties relatively accurately.
>
> Looking forward to your esteemed advices.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question

[Tran, Fabien]

https://aip.scitation.org/doi/10.1063/1.4704546

https://pubs.acs.org/doi/10.1021/cr200107z

https://aip.scitation.org/doi/10.1063/1.4869598

https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897

https://science.sciencemag.org/content/298/5594/759

https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Monday, February 17, 2020 7:44 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] A basic question

Dear Wien2k users & Experts,

 I have a basic question regarding simulation 
using different functionals. I have learned that simulation using mbj would 
provide more accurate band gap than it is provided by either GGA or GGA+U or 
nlvdw. On the contrary, if we want to check accurate lattice parameters we go 
for rev-vdW-DF2 & again if we need to check accurate cohesive energy we go for 
SCAN. So, for checking different parameters we use different functionals while 
one property with one functional may be correct & at the same time one property 
with the same functional is not accurate enough.

Why is that so? Why there is no unique functional by using which we can get all 
the properties relatively accurately.

Looking forward to your esteemed advices.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question

[Xavier Rocquefelte]

Dear Shamik,

We can answer your question in many ways.

First of all, DFT is a theory of ground state properties. We thus do not 
expect good simulations of excited states properties!


However, we are commonly using DFT to reproduce excited states 
properties (optical, magnetic ...), while we must go beyond DFT (GW, 
TDDFT, HF-CI, ...).


Thus we have to be pragmatic because we want to investigate properties 
of solid state materials, which are usually based on large number of atoms.


Using specific functionals allow to describe a wide range of materials 
and properties, but it requires a deep knowledge of all these 
functionals (limitations ...).


Long time ago, researchers in solid state science were mainly using LDA 
and GGA, knowing their limitations and thus knowing what to do with 
these functionals and how to improve them when localized states and/or 
strong correlation were present (LDA+U, GGA+U). Now, we have more 
functionals and more to know.


In addition, you must be aware that mBJ is not a functional but a 
semilocal potential. It means that using mBJ you cannot use the energy 
to estimate the atomic forces for instance. However, using TB-mBJ you 
can really obtain band gaps of the quality of GW calculations with the 
price of a LDA calculation.


Pratically speaking, one today strategy is to use a functional for the 
geometry optimization and if your system is too large for an hybrid 
functional, use TB-mBJ for the estimation of the band gap, effective 
masses ...


To conclude, there is no unique answer to your question but the more 
important is to learn the subtle details beyond each functionals.


You will then see that you need only very few of them ... because the 
more important is not to be exact but to be able to understand and 
explain the relationship between the properties and the atomic structure 
through the electronic structure.


Best regards

Xavier



Le 17/02/2020 à 07:44, shamik chakrabarti a écrit :


Dear Wien2k users & Experts,

                                 I have a basic question regarding 
simulation using different functionals. I have learned that simulation 
using mbj would provide more accurate band gap than it is provided by 
either GGA or GGA+U or nlvdw. On the contrary, if we want to check 
accurate lattice parameters we go for rev-vdW-DF2 & again if we need 
to check accurate cohesive energy we go for SCAN. So, for checking 
different parameters we use different functionals while one property 
with one functional may be correct & at the same time one property 
with the same functional is not accurate enough.


Why is that so? Why there is no unique functional by using which we 
can get all the properties relatively accurately.


Looking forward to your esteemed advices.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--

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!

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[Wien] A basic question

[shamik chakrabarti]

Dear Wien2k users & Experts,

 I have a basic question regarding
simulation using different functionals. I have learned that simulation
using mbj would provide more accurate band gap than it is provided by
either GGA or GGA+U or nlvdw. On the contrary, if we want to check accurate
lattice parameters we go for rev-vdW-DF2 & again if we need to check
accurate cohesive energy we go for SCAN. So, for checking different
parameters we use different functionals while one property with one
functional may be correct & at the same time one property with the same
functional is not accurate enough.

Why is that so? Why there is no unique functional by using which we can get
all the properties relatively accurately.

Looking forward to your esteemed advices.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] A basic question about full hybrid functional calculation

[Hu, Wenhao]

Hi, All:


According to the link:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html



It seems that it's impossible to realize atomic position relaxation with full 
relaxation functional. Then, does it mean that the forces obtained with MSR1a 
are all wrong? I'm also wondering whether the calculation without atomic 
relaxation is accurate enough to describe the system.


Best,

Wenhao

[http://www.mail-archive.com/logo.png]

Re: [Wien] relaxation of atomic positions with the full 
...
www.mail-archive.com
Re: [Wien] relaxation of atomic positions with the full hybrid functionals. 
tran Fri, 25 Dec 2015 11:11:41 -0800

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Re: [Wien] A basic question about full hybrid functional calculation

[tran]

Forces for full hybrid functionals are wrong. The same when SOC is
included whatever is the functional used (LDA, GGA, LDA+U, etc.).
However, for on-site eece hybrids (without SOC), forces are ok.

Onn, 31 Jan 2016, Hu, Wenhao wrote:



Hi, All:


According to the link:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html



It seems that it's impossible to realize atomic position relaxation with full 
relaxation functional. Then, does it mean that the forces obtained with MSR1a 
are
all wrong? I'm also wondering whether the calculation without atomic relaxation 
is accurate enough to describe the system.


Best,

Wenhao

[logo.png]
Re: [Wien] relaxation of atomic positions with the full ...
www.mail-archive.com
Re: [Wien] relaxation of atomic positions with the full hybrid functionals. 
tran Fri, 25 Dec 2015 11:11:41 -0800


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Re: [Wien] A basic question about full hybrid functional calculation

[Laurence Marks]

As a clarification, this means that neither MSR1a nor PORT will work
correctly with full hybrids or SOC.

What could be done is to incorporate a code such as PRAXIS (e.g.
https://people.sc.fsu.edu/~jburkardt/f_src/praxis/praxis.html) into PORT do
do a derivative-free optimization. If anyone is interested in doing some
coding let me know.

On Sun, Jan 31, 2016 at 2:02 PM, t...@theochem.tuwien.ac.at <
t...@theochem.tuwien.ac.at> wrote:

> Forces for full hybrid functionals are wrong. The same when SOC is
> included whatever is the functional used (LDA, GGA, LDA+U, etc.).
> However, for on-site eece hybrids (without SOC), forces are ok.
>
> Onn, 31 Jan 2016, Hu, Wenhao wrote:
>
> >
> > Hi, All:
> >
> >
> > According to the link:
> >
> >
> >
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html
> >
> >
> >
> > It seems that it's impossible to realize atomic position relaxation with
> full relaxation functional. Then, does it mean that the forces
> obtained with MSR1a are
> > all wrong? I'm also wondering whether the calculation without atomic
> relaxation is accurate enough to describe the system.
> >
> >
> > Best,
> >
> > Wenhao
> >
> > [logo.png]
> > Re: [Wien] relaxation of atomic positions with the full ...
> > www.mail-archive.com
> > Re: [Wien] relaxation of atomic positions with the full hybrid
> functionals. tran Fri, 25 Dec 2015 11:11:41 -0800
> >
> >
> >
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] A basic question about full hybrid functional calculation

[delamora]

Wenhao,

I do not know about the MSR1a, but sometimes the unrelaxed structure 
can give you very wrong results, a curious example is Bi, which has a structure 
very close to cubic P, but if you put it as cubic P the results are completely 
different.

Now, relaxing a structure is quite demanding, but my feeling is that 
the functional is not that important since all the electrons contribute to the 
forces.

Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Hu, Wenhao 
<wenhao...@uiowa.edu>
Enviado: domingo, 31 de enero de 2016 01:30 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] A basic question about full hybrid functional calculation


Hi, All:


According to the link:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html



It seems that it's impossible to realize atomic position relaxation with full 
relaxation functional. Then, does it mean that the forces obtained with MSR1a 
are all wrong? I'm also wondering whether the calculation without atomic 
relaxation is accurate enough to describe the system.


Best,

Wenhao

[http://www.mail-archive.com/logo.png]<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html>

Re: [Wien] relaxation of atomic positions with the full 
...<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html>
www.mail-archive.com
Re: [Wien] relaxation of atomic positions with the full hybrid functionals. 
tran Fri, 25 Dec 2015 11:11:41 -0800

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Re: [Wien] A basic question about full hybrid functional calculation

[delamora]

One thing is the relaxation and another is a calculation of electronic 
properties; the better the functional the better the results.
Pablo

Thank you all for the suggestions. I was considering doing a full hybrid 
functional calculation. Since the corresponding structure optimization is not 
implemented so far, I may postpone it until I have extra node to try it.

BTW, as Pablo mentioned in his post, a unrelaxed structure can give a really 
wrong results. I’m wondering whether the full hybrid function calculation in 
WIEN2K is valuable or not. Or maybe they can still be used in some certain 
systems?

Best,
Wenhao
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Re: [Wien] A basic question about full hybrid functional calculation

[Hu, Wenhao]

Thank you all for the suggestions. I was considering doing a full hybrid 
functional calculation. Since the corresponding structure optimization is not 
implemented so far, I may postpone it until I have extra node to try it. 

BTW, as Pablo mentioned in his post, a unrelaxed structure can give a really 
wrong results. I’m wondering whether the full hybrid function calculation in 
WIEN2K is valuable or not. Or maybe they can still be used in some certain 
systems? 

Best,
Wenhao
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Re: [Wien] A basic question on QTL-B

[Hu, Wenhao]

Hi, Peter:

Thank you for your answer. This is very clear.

Best,
Wenhao

QTL stands for charge (Q) of each atom (t) and decomposed according to angular 
momentum (l). This is done for each eigenvalue.

In LAPW the wavefunction inside spheres is written as:

sum(lm) ( A_lm u_l + B_lm u-dot_l ) Y_lmwith u-dot = du / dE



The QTL are obviously = psi * psi, and thus comse from an A_lm^2 and B_lm^2 
term. Since the B_lm u-dot term comes from a truncated tailor-series of the 
E-dependent radial wavefunction u_l(E,r) it is important that this term is 
"small", otherwise your psi is either not very accurate (QTL-B warnings) or 
even wrong (QTL-B stop with "ghostbands”).

Am 28.12.2015 um 05:44 schrieb Hu, Wenhao:


Hi, all:

I have a quick question about the QTL-B. In the past, I met this error for many
times and usually it indicates the existence of ghost band. According to the 
message
that "QTL-B VALUE .EQ. XXX !!”, it should be some parameter derived from
QTL. But what is the concrete definition of QTL-B? I can’t find the answer 
anywhere
(maybe I’m just careless). Can anyone tell me about that?

Best,
Wenhao


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: 
http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] A basic question on QTL-B

[Peter Blaha]

QTL stands for charge (Q) of each atom (t) and decomposed according to 
angular momentum (l). This is done for each eigenvalue.


In LAPW the wavefunction inside spheres is written as:

sum(lm) ( A_lm u_l + B_lm u-dot_l ) Y_lmwith u-dot = du / dE

The QTL are obviously = psi * psi, and thus comse from an A_lm^2 and 
B_lm^2 term.
Since the B_lm u-dot term comes from a truncated tailor-series of the 
E-dependent radial wavefunction u_l(E,r) it is important that this term 
is "small", otherwise your psi is either not very accurate (QTL-B 
warnings) or even wrong (QTL-B stop with "ghostbands").


Am 28.12.2015 um 05:44 schrieb Hu, Wenhao:

Hi, all:

I have a quick question about the QTL-B. In the past, I met this error for many 
times and usually it indicates the existence of ghost band. According to the message 
that "QTL-B VALUE .EQ. XXX !!”, it should be some parameter derived from 
QTL. But what is the concrete definition of QTL-B? I can’t find the answer anywhere 
(maybe I’m just careless). Can anyone tell me about that?

Best,
Wenhao


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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] A basic question on QTL-B

[Hu, Wenhao]

Hi, all:

I have a quick question about the QTL-B. In the past, I met this error for many 
times and usually it indicates the existence of ghost band. According to the 
message that "QTL-B VALUE .EQ. XXX !!”, it should be some parameter derived 
from QTL. But what is the concrete definition of QTL-B? I can’t find the answer 
anywhere (maybe I’m just careless). Can anyone tell me about that?

Best,
Wenhao


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Re: [Wien] A basic question regarding structure optimization

[Peter Blaha]

You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization 
of external (lattice parameters) and internal (atomic positions) degrees 
of freedom with wien2k.
Just use MSR1a  in the   run_lapw  step in volume optimization or 
replace run_lapw by min_lapw in any script.


The error could be small (or almost zero), or could be very large 
(giving you meaningless results). This depends on your specific case.



On 09/23/2013 06:27 AM, shamik chakrabarti wrote:

Sir,

  I have a basic question regarding the method of structure
optimization in wien2k.

If we optimize it in two  successive steps (i) first optimize volume and
lattice parameters and then (ii) for structure having optimized volume
and lattice parameters further optimization of structural coordinates..

how much different (or how much erroneous !!) will be the final optimize
structure in comparison to that obtained by simultaneous variation of
lattice parameters and structural coordinates as can be done in PAW code
VASP.

Any response in this regards will be very helpful for us. Thanks in advance.

with regards,

--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
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Re: [Wien] A basic question regarding structure optimization

[shamik chakrabarti]

Dear Prof. Blaha,

 Thank you for your reply. It will be helpful to us. I have
another question.

As you have told sometimes the error could be very large (giving you
meaningless results)

Does it mean that we may run into a local minima instead of global
minima...if the error is large?

looking forward to your response.

with regards,


On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of
 external (lattice parameters) and internal (atomic positions) degrees of
 freedom with wien2k.
 Just use MSR1a  in the   run_lapw  step in volume optimization or replace
 run_lapw by min_lapw in any script.

 The error could be small (or almost zero), or could be very large
 (giving you meaningless results). This depends on your specific case.



 On 09/23/2013 06:27 AM, shamik chakrabarti wrote:

 Sir,

   I have a basic question regarding the method of structure
 optimization in wien2k.

 If we optimize it in two  successive steps (i) first optimize volume and
 lattice parameters and then (ii) for structure having optimized volume
 and lattice parameters further optimization of structural
 coordinates..

 how much different (or how much erroneous !!) will be the final optimize
 structure in comparison to that obtained by simultaneous variation of
 lattice parameters and structural coordinates as can be done in PAW code
 VASP.

 Any response in this regards will be very helpful for us. Thanks in
 advance.

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


 __**_
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 --

   P.Blaha
 --**--**
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] A basic question regarding structure optimization

[Peter Blaha]

It means that the calculated value for the lattice parameters is (more 
or less) wrong.



As you have told sometimes the error could be very large (giving you
meaningless results)

Does it mean that we may run into a local minima instead of global
minima...if the error is large?

looking forward to your response.

with regards,


On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote:

You CAN DO AND probably SHOULD ALWAYS DO a simultaneously
optimization of external (lattice parameters) and internal (atomic
positions) degrees of freedom with wien2k.
Just use MSR1a  in the   run_lapw  step in volume optimization or
replace run_lapw by min_lapw in any script.

The error could be small (or almost zero), or could be very large
(giving you meaningless results). This depends on your specific case.



On 09/23/2013 06:27 AM, shamik chakrabarti wrote:

Sir,

   I have a basic question regarding the method of structure
optimization in wien2k.

If we optimize it in two  successive steps (i) first optimize
volume and
lattice parameters and then (ii) for structure having optimized
volume
and lattice parameters further optimization of structural
coordinates..

how much different (or how much erroneous !!) will be the final
optimize
structure in comparison to that obtained by simultaneous
variation of
lattice parameters and structural coordinates as can be done in
PAW code
VASP.

Any response in this regards will be very helpful for us. Thanks
in advance.

with regards,

--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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--

   P.Blaha

--__--__--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
mailto:bl...@theochem.tuwien.ac.atWWW:
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--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

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Re: [Wien] A basic question regarding structure optimization

[shamik chakrabarti]

Dear Prof. Blaha,

  Thank you for your response. It clarifies our doubts.

with regards,


On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 It means that the calculated value for the lattice parameters is (more or
 less) wrong.

  As you have told sometimes the error could be very large (giving you
 meaningless results)

 Does it mean that we may run into a local minima instead of global
 minima...if the error is large?

 looking forward to your response.

 with regards,


 On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha
 pbl...@theochem.tuwien.ac.at 
 mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at
 wrote:

 You CAN DO AND probably SHOULD ALWAYS DO a simultaneously
 optimization of external (lattice parameters) and internal (atomic
 positions) degrees of freedom with wien2k.
 Just use MSR1a  in the   run_lapw  step in volume optimization or
 replace run_lapw by min_lapw in any script.

 The error could be small (or almost zero), or could be very large
 (giving you meaningless results). This depends on your specific case.



 On 09/23/2013 06:27 AM, shamik chakrabarti wrote:

 Sir,

I have a basic question regarding the method of structure
 optimization in wien2k.

 If we optimize it in two  successive steps (i) first optimize
 volume and
 lattice parameters and then (ii) for structure having optimized
 volume
 and lattice parameters further optimization of structural
 coordinates..

 how much different (or how much erroneous !!) will be the final
 optimize
 structure in comparison to that obtained by simultaneous
 variation of
 lattice parameters and structural coordinates as can be done in
 PAW code
 VASP.

 Any response in this regards will be very helpful for us. Thanks
 in advance.

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


 __**___
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 --

P.Blaha
 --**__**
 --__--

 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.at
 mailto:blaha@theochem.tuwien.**ac.at bl...@theochem.tuwien.ac.at
WWW:
 
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 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


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[Wien] A basic question about GGA+U approach

[shamik chakrabarti]

Dear wien2k users,

   We generally choose the value of U by fitting it with experimental
band gap or by calculating it through linear response method. Now my
question is that whether U is element specific or depends on the composite
in which the element reside? (*if I consider same magnetic configuration
for all the composites I am referring here...as antiferromagntism do
produce a band gap even without applying any U*)

To make it more clear, say for Fe d, I have seen in literature, people have
used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV
for Fe d to obtain better electronic structure having closer match with
experimental observation. Hence it looks that U for Fe d orbital can have
value ranging from 4.5-6 eV... that mean U is not element specific rather
it depends on the composite in which the element exist (I again want to
insist that if I consider same magnetic configuration for all the
composites). Am I right?

with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] A basic question about GGA+U approach

[Peter Blaha]

Yes, U depends on the type of atom, but of course also on the specific 
compound.
For metallic Fe the U should be in the range of 0-2 eV at most, for some 
insulating compound with very localized states, it may go up to even 4-6 
(maybe even 8) eV.

Am 26.06.2012 06:42, schrieb shamik chakrabarti:
 Dear wien2k users,

 We generally choose the value of U by fitting it with
 experimental band gap or by calculating it through linear response
 method. Now my question is that whether U is element specific or depends
 on the composite in which the element reside? (*if I consider same
 magnetic configuration for all the composites I am referring here...as
 antiferromagntism do produce a band gap even without applying any U*)

 To make it more clear, say for Fe d, I have seen in literature, people
 have used U=4.5 to 5 eV..in some of our calculation we have even
 used U=6 eV for Fe d to obtain better electronic structure having closer
 match with experimental observation. Hence it looks that U for Fe d
 orbital can have value ranging from 4.5-6 eV... that mean U is not
 element specific rather it depends on the composite in which the element
 exist (I again want to insist that if I consider same magnetic
 configuration for all the composites). Am I right?

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] A basic question about GGA+U approach

[shamik chakrabarti]

Dear Prof. Peter Blaha,

Thank you very much for your reply. I got my answer.

with best regards,

On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Yes, U depends on the type of atom, but of course also on the specific
 compound.
 For metallic Fe the U should be in the range of 0-2 eV at most, for some
 insulating compound with very localized states, it may go up to even 4-6
 (maybe even 8) eV.

 Am 26.06.2012 06:42, schrieb shamik chakrabarti:

 Dear wien2k users,

We generally choose the value of U by fitting it with
 experimental band gap or by calculating it through linear response
 method. Now my question is that whether U is element specific or depends
 on the composite in which the element reside? (*if I consider same

 magnetic configuration for all the composites I am referring here...as
 antiferromagntism do produce a band gap even without applying any U*)


 To make it more clear, say for Fe d, I have seen in literature, people
 have used U=4.5 to 5 eV..in some of our calculation we have even
 used U=6 eV for Fe d to obtain better electronic structure having closer
 match with experimental observation. Hence it looks that U for Fe d
 orbital can have value ranging from 4.5-6 eV... that mean U is not
 element specific rather it depends on the composite in which the element
 exist (I again want to insist that if I consider same magnetic
 configuration for all the composites). Am I right?

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671


 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] A basic question about GGA+U approach

[Shamik Chakrabarti]

Dear Haranath Ghosh,

 Yes U can be used for p orbital of oxygen...but what value of U
you are going to use that depends on the system and the problem you are
studied. also what error you are getting??...that is not clear from
your mail

with regards,

On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh ghoshharanath at 
yahoo.comwrote:

 Dear experienced Users and developer Wien2k,

  Is it possible to use U value for Oxygens with l=1 orbitals. I always get
 error. Thanks for your response.

 with best regards, Haranath Ghosh

 --- On *Tue, 6/26/12, shamik chakrabarti shamikphy at gmail.com* wrote:


 From: shamik chakrabarti shamikphy at gmail.com
 Subject: Re: [Wien] A basic question about GGA+U approach
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Date: Tuesday, June 26, 2012, 6:37 PM


 Dear Prof. Peter Blaha,

 Thank you very much for your reply. I got my answer.

 with best regards,

 On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha 
 pblaha at 
 theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha at 
 theochem.tuwien.ac.at
  wrote:

 Yes, U depends on the type of atom, but of course also on the specific
 compound.
 For metallic Fe the U should be in the range of 0-2 eV at most, for some
 insulating compound with very localized states, it may go up to even 4-6
 (maybe even 8) eV.

 Am 26.06.2012 06:42, schrieb shamik chakrabarti:

 Dear wien2k users,

We generally choose the value of U by fitting it with
 experimental band gap or by calculating it through linear response
 method. Now my question is that whether U is element specific or depends
 on the composite in which the element reside? (*if I consider same

 magnetic configuration for all the composites I am referring here...as
 antiferromagntism do produce a band gap even without applying any U*)


 To make it more clear, say for Fe d, I have seen in literature, people
 have used U=4.5 to 5 eV..in some of our calculation we have even
 used U=6 eV for Fe d to obtain better electronic structure having closer
 match with experimental observation. Hence it looks that U for Fe d
 orbital can have value ranging from 4.5-6 eV... that mean U is not
 element specific rather it depends on the composite in which the element
 exist (I again want to insist that if I consider same magnetic
 configuration for all the composites). Am I right?

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


 __**_
 Wien mailing list
 Wien at 
 zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien
  at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671


 __**_
 Wien mailing list
 Wien at 
 zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien
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 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA

 -Inline Attachment Follows-


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 ___
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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] A basic question about GGA+U approach

[Laurence Marks]

A general comment: you may want to use the onsite exact-exchange instead of
LDA/GGA+U. It is less sensitive to the precise environment. However, in my
experience this (and LDA/GGA+U) is better just of d-orbitals, and less
effective for O p levels.

On Tue, Jun 26, 2012 at 10:47 AM, Shamik Chakrabarti shamikiitkgp at gmail.com
 wrote:

  Dear Haranath Ghosh,

   Yes U can be used for p orbital of oxygen...but what value of U
 you are going to use that depends on the system and the problem you are
 studied. also what error you are getting??...that is not clear from
 your mail

  with regards,

 On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh ghoshharanath at 
 yahoo.comwrote:

   Dear experienced Users and developer Wien2k,

  Is it possible to use U value for Oxygens with l=1 orbitals. I always
 get error. Thanks for your response.

 with best regards, Haranath Ghosh

 --- On *Tue, 6/26/12, shamik chakrabarti shamikphy at gmail.com* wrote:


 From: shamik chakrabarti shamikphy at gmail.com
 Subject: Re: [Wien] A basic question about GGA+U approach
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Date: Tuesday, June 26, 2012, 6:37 PM


 Dear Prof. Peter Blaha,

  Thank you very much for your reply. I got my answer.

  with best regards,

 On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha 
 pblaha at 
 theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha 
 at theochem.tuwien.ac.at
  wrote:

 Yes, U depends on the type of atom, but of course also on the specific
 compound.
 For metallic Fe the U should be in the range of 0-2 eV at most, for some
 insulating compound with very localized states, it may go up to even 4-6
 (maybe even 8) eV.

 Am 26.06.2012 06:42, schrieb shamik chakrabarti:

 Dear wien2k users,

We generally choose the value of U by fitting it with
 experimental band gap or by calculating it through linear response
 method. Now my question is that whether U is element specific or depends
  on the composite in which the element reside? (*if I consider same

 magnetic configuration for all the composites I am referring here...as
  antiferromagntism do produce a band gap even without applying any U*)


 To make it more clear, say for Fe d, I have seen in literature, people
 have used U=4.5 to 5 eV..in some of our calculation we have even
 used U=6 eV for Fe d to obtain better electronic structure having closer
 match with experimental observation. Hence it looks that U for Fe d
 orbital can have value ranging from 4.5-6 eV... that mean U is not
 element specific rather it depends on the composite in which the element
 exist (I again want to insist that if I consider same magnetic
 configuration for all the composites). Am I right?

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


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 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
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 A-1060 Vienna
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  --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA

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 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA




-- 
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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[Wien] SOC basic question

[pieper]

Dear Lukasz,

I am by no means an expert so expect one of those to correct me, but maybe
I can help a little by pointing out information you find in the UG section
7.4:

The energy parameter positions a local orbital p1/2 radial wavefunction.
The LO is used to extend the set of basis functions that describes the band
structure by something which is very hard to capture with the other
wavefunctions in the set. Especially one must consider wave functions up to
large energies without this LO. Therefore, its availability greatly reduces
the unphysical influence of EMAX and RMT on the results. The actual
position of this LO in energy (the 0.30 Ry) appears not to be that
critical, its useful through its shape. I would expect if you position it
at very wrong energy the SCF will basically use a lot of computing time to
avoid populating it and do the best it can do with the rest of the basis
set.

I would recommend the article cited in the UG (Kunes et al., PRB 64,
(2001), 153102)

Best regards,

Martin

On Mon, 17 Oct 2011 13:31:45 +0200, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
 Hello All,
 
 We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
 results are very similar to the published ones. We did spin-orbit for Bi

 only, and now we are trying for both Bi and Te. We try to use the 
 following parameters in case.inso file:
 
 1 0.30 0.000 CONT atom-number, E-param for RLO
 2 0.30 0.000 CONT atom-number, E-param for RLO
 3 0.30 0.000 CONT atom-number, E-param for RLO
 
 I have a simple question and I am sorry for my ignorance. Are these RLO 
 parameters just starting point for SOC in SCF cycle, or they somehow fix

 the size of the resulting band gaps ? I mean, do the correct parameters 
 just help/allow the convergence, or do they change the resulting 
 converged band structure.
 
 Regards,
 Lukasz
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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universit?tsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564

[Wien] SOC basic question

[Lukasz Plucinski]

  Hello All,

We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
results are very similar to the published ones. We did spin-orbit for Bi 
only, and now we are trying for both Bi and Te. We try to use the 
following parameters in case.inso file:

1 0.30 0.000 CONT atom-number, E-param for RLO
2 0.30 0.000 CONT atom-number, E-param for RLO
3 0.30 0.000 CONT atom-number, E-param for RLO

I have a simple question and I am sorry for my ignorance. Are these RLO 
parameters just starting point for SOC in SCF cycle, or they somehow fix 
the size of the resulting band gaps ? I mean, do the correct parameters 
just help/allow the convergence, or do they change the resulting 
converged band structure.

Regards,
Lukasz