[QE-users] Geometry of Transition state

[Guido Menichetti]

Dear Parisa,

I used the PWneb package which implement the Nudged Elastic Band (NEB)
method to
explore the Potential energy surface (PES) looking for a TS.

You can start looking the package information
https://www.quantum-espresso.org/Doc/neb_user_guide.pdf
https://www.quantum-espresso.org/Doc/INPUT_NEB.html

HTH
Regards
G.

Il giorno gio 17 gen 2019 alle ore 10:28 PARISA ALAMDARI <
p.alamdari at aut.ac.ir> ha scritto:

> ​Dear QS users,
> I used constraint calulation using pw.x to find transition state in a
> reaction. Is there any way to maximize the energy of  this estimated TS?
> Thanks for your guides,
> Best Regards,
> Parisa
> AUT, Iran
>
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-- 
***************************************
Guido Menichetti
Post-Doc researcher in Solid State Physics
Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email:   guido.menichetti at iit.it
             guido.menichetti at df.unipi.it
             menichetti.guido at gmail.com
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