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

[William Joseph Ivan DeBenedetti]

Sahar,

When you download QE, each set of binaries come with example files (complete with documented input files and bash scripts).

~/Espresso/NEB/examples

On May 14, 2018, at 2:08 PM, sahar mohammadi <saharmohammadi683 at gmail.com<mailto:saharmohammadi683 at gmail.com>> wrote:

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<mailto:wjd74 at cornell.edu>> wrote:
Sahar,

There is this thing called "google.com<http://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<mailto: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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Will DeBenedetti
Cornell University

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