[QE-users] Freezing Intermediate Images in NEB Calculation

[Thomas Brumme]

Dear Achintya,

without any info on how you made your NEB calculation, which system 
using this or that
parameter, we cannot judge if it is correct or not. If you don't want to 
or can't provide these
informations, then you need to discuss this with some locals. Your 
supervisor?
In general, if you want to know if an NEB makes sense you need to have 
an idea of the
potential energy surface and look at the final path...

Thomas

On 7/1/19 12:02 PM, Achintya Kumar wrote:
> Dear Thomas
> How can I make sure that my neb calculation is correct or not.
>
> On Mon, Jul 1, 2019 at 3:29 PM Achintya Kumar 
> <kumar.achintya14 at gmail.com <mailto:kumar.achintya14 at gmail.com>> wrote:
>
>     Dear Thomas
>     I have done the same thing by splitting my path in two separate
>     paths, but I was just interested to know whether it is possible or
>     not to fix an intermediate images.
>     Thanks for your answer.
>
>     On Mon, Jul 1, 2019 at 1:55 PM Thomas Brumme
>     <thomas.brumme at uni-leipzig.de
>     <mailto:thomas.brumme at uni-leipzig.de>> wrote:
>
>         Dear Achintya,
>
>         I think that fixing an intermediate image is not possible as
>         this makes no sense.
>         If an image is fixed, it is also an end point of an elastic
>         band... So, if you just
>         split your path in two separate paths you can fix this
>         "intermediate" image.
>
>         Cheerio
>
>         Thomas
>
>         On 7/1/19 8:19 AM, Achintya Kumar wrote:
>>         Hello
>>         How can I kept frozen intermediate images in NEB calculation?
>>
>>         -- 
>>         =========================
>>         Achintya Priydarshi
>>         Research Scholar
>>         IIT Kanpur.
>>         ===========================
>>
>>         _______________________________________________
>>         Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso  <http://www.max-centre.eu/quantum-espresso>)
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>
>         -- 
>         Dr. rer. nat. Thomas Brumme
>         Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
>         Leipzig University
>         Phillipp-Rosenthal-Strasse 31
>         04103 Leipzig
>
>         Tel:  +49 (0)341 97 36456
>
>         email:thomas.brumme at uni-leipzig.de  <mailto:thomas.brumme at uni-leipzig.de>
>
>
>
>     -- 
>     =========================
>     Achintya Priydarshi
>     Research Scholar
>     IIT Kanpur.
>     ===========================
>
>
>
> -- 
> =========================
> Achintya Priydarshi
> Research Scholar
> IIT Kanpur.
> ===========================

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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