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

[Robert Wexler]

Sahar,

I think you'll want to perform a calculation using neb.x.

You can find some examples here:
https://github.com/maxhutch/quantum-espresso/tree/master/NEB/examples/ESM_example

Good luck,
Rob

---------------------------------------------
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwexler at sas.upenn.edu
(215) 801-8741
---------------------------------------------

On Mon, May 14, 2018 at 2:08 PM, sahar mohammadi <
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> 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
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
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>>
>>
>> Will DeBenedetti
>> Cornell University
>>
>>
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>
>
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