[QE-users] calculation reaction pathways for carbon monoxide oxidation

[sahar mohammadi]

thanks
but where I can find a tutorial to how I can modify the pw.x input file or
how I can construct a file for transition state calculations?

On 14 May 2018 at 10:56, William Joseph Ivan DeBenedetti <wjd74 at cornell.edu>
wrote:

> Sahar,
>
> There is this thing called "google.com", it has this thing you can type
> things in, and you type “transition states Quantum Espresso" and you press
> the "I'm feeling lucky" button, and you'll actually get a the Quantum
> Espresso homepage that lists two implementations of transition states and
> minimum energy paths.
>
> On May 14, 2018, at 1:46 PM, sahar mohammadi <saharmohammadi683 at gmail.com>
> wrote:
>
> Hello Dear QE developers and users
>
> I'm using quantum espresso for carbon monoxide adsorption and oxidation
> I have done my calculations using relaxation of carbon monoxide over an
> oxidized material. I have calculated the adsorption energy but how I can
> calculate transition states and reaction path way?
>
> Regards
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>
>
> Will DeBenedetti
> Cornell University
>
>
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