subject:"Re\: \[Wien\] Activation Energy"

Re: [Wien] Activation Energy

2021-07-20 Thread shamik chakrabarti

Dear Prof. Blaha,

 Thank you Sir. I will try this.

with regards,

On Tue, 20 Jul 2021 at 17:19, Peter Blaha 
wrote:

> No, this energy difference is NOT the activation energy. You need to
> find the transition state.
>
> In the mixer there is a nice option, namely to use a constraint.
> With this option you can eg. drive an atom from (X1,y1,z1) to a final
> position, with the constraint that eg. the z1 coordinate should increase
> to a certain value z2 (corresponding to the final state). x2,y2 will
> follow the forces and get optimized (provided the movement along z is
> not too fast.
>
> It works quite well, once you have found the proper parameters driving
> the movement via some pseudoforces.
>
> Please checkout in SRC_mixer the corresponding doku.
>
> Am 20.07.2021 um 13:26 schrieb shamik chakrabarti:
> > Dear Prof. Laurence,
> >
> >  Thank you for your response. If I know the initial
> > & final step & if we just check the difference in energy of those two
> > steps, whether the difference in energy can be taken as activation
> energy?
> >
> > with regards,
> >
> > On Tue, 20 Jul 2021 at 16:51, Laurence Marks  > > wrote:
> >
> > If you can isolate the transition state, e.g. by symmetry, then you
> > can do it directly. Otherwise there is no NEB currently in Wien2k.
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Györgyi
> > www.numis.northwestern.edu 
> >
> > On Tue, Jul 20, 2021, 06:03 shamik chakrabarti
> > mailto:shamik15041...@gmail.com>> wrote:
> >
> > Dear Wien2k users,
> >
> >  Is it possible to compute the activation
> > energy of hopping of Li/Na in an electrode material by using
> wien2k?
> >
> > Any response will be appreciated.
> >
> > 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
> > 
> >
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wnXPdfCg$
> > <
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> >
> >
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> > <
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> >
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  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
> > <
> 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
> >
> > ___
> > 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 Te

Re: [Wien] Activation Energy

2021-07-20 Thread Peter Blaha

No, this energy difference is NOT the activation energy. You need to
find the transition state.

In the mixer there is a nice option, namely to use a constraint.
With this option you can eg. drive an atom from (X1,y1,z1) to a final
position, with the constraint that eg. the z1 coordinate should increase
to a certain value z2 (corresponding to the final state). x2,y2 will
follow the forces and get optimized (provided the movement along z is
not too fast.

It works quite well, once you have found the proper parameters driving
the movement via some pseudoforces.

Please checkout in SRC_mixer the corresponding doku.

Am 20.07.2021 um 13:26 schrieb shamik chakrabarti:

Dear Prof. Laurence,

Thank you for your response. If I know the initial
& final step & if we just check the difference in energy of those two
steps, whether the difference in energy can be taken as activation energy?

with regards,

On Tue, 20 Jul 2021 at 16:51, Laurence Marks > wrote:

If you can isolate the transition state, e.g. by symmetry, then you
can do it directly. Otherwise there is no NEB currently in Wien2k.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Jul 20, 2021, 06:03 shamik chakrabarti
mailto:shamik15041...@gmail.com>> wrote:

Dear Wien2k users,

Is it possible to compute the activation
energy of hopping of Li/Na in an electrode material by using wien2k?

Any response will be appreciated.

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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--
--
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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Re: [Wien] Activation Energy

2021-07-20 Thread shamik chakrabarti

Dear Dr Bhamu & Prof. Marks,

 Thank you for your advice. I will read about activation
energy in detail.

Thanks once again,

with regards,

On Tue, 20 Jul 2021 at 17:12, Dr. K. C. Bhamu  wrote:

> Dear Shamik,
>
> Please check with CI-NEB. Well implemented with Quantum Espresso.
> You may need to read some literature as well.
>
> Regards
> Bhamu
>
> On Tue, Jul 20, 2021, 8:33 PM Laurence Marks 
> wrote:
>
>> No, very very no!
>>
>> Please look up what activation energy is.
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Györgyi
>> www.numis.northwestern.edu
>>
>> On Tue, Jul 20, 2021, 06:26 shamik chakrabarti 
>> wrote:
>>
>>> Dear Prof. Laurence,
>>>
>>> Thank you for your response. If I know the initial &
>>> final step & if we just check the difference in energy of those two steps,
>>> whether the difference in energy can be taken as activation energy?
>>>
>>> with regards,
>>>
>>> On Tue, 20 Jul 2021 at 16:51, Laurence Marks 
>>> wrote:
>>>
 If you can isolate the transition state, e.g. by symmetry, then you can
 do it directly. Otherwise there is no NEB currently in Wien2k.

 _
 Professor Laurence Marks
 "Research is to see what everybody else has seen, and to think what
 nobody else has thought", Albert Szent-Györgyi
 www.numis.northwestern.edu

 On Tue, Jul 20, 2021, 06:03 shamik chakrabarti <
 shamik15041...@gmail.com> wrote:

> Dear Wien2k users,
>
> Is it possible to compute the activation energy of
> hopping of Li/Na in an electrode material by using wien2k?
>
> Any response will be appreciated.
>
> 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
>
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> 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
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19Ryisd69Q$
>>> SEARCH the MAILING-LIST at:
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>>>
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
> ___
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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] Activation Energy

2021-07-20 Thread Dr. K. C. Bhamu

Dear Shamik,

Please check with CI-NEB. Well implemented with Quantum Espresso.
You may need to read some literature as well.

Regards
Bhamu

On Tue, Jul 20, 2021, 8:33 PM Laurence Marks 
wrote:

> No, very very no!
>
> Please look up what activation energy is.
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Tue, Jul 20, 2021, 06:26 shamik chakrabarti 
> wrote:
>
>> Dear Prof. Laurence,
>>
>> Thank you for your response. If I know the initial &
>> final step & if we just check the difference in energy of those two steps,
>> whether the difference in energy can be taken as activation energy?
>>
>> with regards,
>>
>> On Tue, 20 Jul 2021 at 16:51, Laurence Marks 
>> wrote:
>>
>>> If you can isolate the transition state, e.g. by symmetry, then you can
>>> do it directly. Otherwise there is no NEB currently in Wien2k.
>>>
>>> _
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Györgyi
>>> www.numis.northwestern.edu
>>>
>>> On Tue, Jul 20, 2021, 06:03 shamik chakrabarti 
>>> wrote:
>>>
 Dear Wien2k users,

 Is it possible to compute the activation energy of
 hopping of Li/Na in an electrode material by using wien2k?

 Any response will be appreciated.

 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] Activation Energy

2021-07-20 Thread Laurence Marks

No, very very no!

Please look up what activation energy is.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Jul 20, 2021, 06:26 shamik chakrabarti 
wrote:

> Dear Prof. Laurence,
>
> Thank you for your response. If I know the initial &
> final step & if we just check the difference in energy of those two steps,
> whether the difference in energy can be taken as activation energy?
>
> with regards,
>
> On Tue, 20 Jul 2021 at 16:51, Laurence Marks 
> wrote:
>
>> If you can isolate the transition state, e.g. by symmetry, then you can
>> do it directly. Otherwise there is no NEB currently in Wien2k.
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Györgyi
>> www.numis.northwestern.edu
>>
>> On Tue, Jul 20, 2021, 06:03 shamik chakrabarti 
>> wrote:
>>
>>> Dear Wien2k users,
>>>
>>> Is it possible to compute the activation energy of
>>> hopping of Li/Na in an electrode material by using wien2k?
>>>
>>> Any response will be appreciated.
>>>
>>> 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
>>>
>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wnXPdfCg$
>>> SEARCH the MAILING-LIST at:
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>>>
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>> 
>> 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
> ___
> Wien mailing list
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Re: [Wien] Activation Energy

2021-07-20 Thread shamik chakrabarti

Dear Prof. Laurence,

Thank you for your response. If I know the initial &
final step & if we just check the difference in energy of those two steps,
whether the difference in energy can be taken as activation energy?

with regards,

On Tue, 20 Jul 2021 at 16:51, Laurence Marks 
wrote:

> If you can isolate the transition state, e.g. by symmetry, then you can do
> it directly. Otherwise there is no NEB currently in Wien2k.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Tue, Jul 20, 2021, 06:03 shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>
>> Is it possible to compute the activation energy of
>> hopping of Li/Na in an electrode material by using wien2k?
>>
>> Any response will be appreciated.
>>
>> 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
>>
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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] Activation Energy

2021-07-20 Thread Laurence Marks

If you can isolate the transition state, e.g. by symmetry, then you can do
it directly. Otherwise there is no NEB currently in Wien2k.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Jul 20, 2021, 06:03 shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
> Is it possible to compute the activation energy of
> hopping of Li/Na in an electrode material by using wien2k?
>
> Any response will be appreciated.
>
> 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] Activation Energy

Re: [Wien] Activation Energy

Re: [Wien] Activation Energy

Re: [Wien] Activation Energy

Re: [Wien] Activation Energy

Re: [Wien] Activation Energy

Re: [Wien] Activation Energy

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