[QE-users] Freezing Intermediate Images in NEB Calculation

[Achintya Kumar]

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>
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>
> 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.
>> ===========================
>>
>> _______________________________________________
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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
>>
>>
>
> --
> =========================
> Achintya Priydarshi
> Research Scholar
> IIT Kanpur.
> ===========================
>


-- 
=========================
Achintya Priydarshi
Research Scholar
IIT Kanpur.
===========================
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