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 [email protected] (215) 801-8741 --------------------------------------------- On Mon, May 14, 2018 at 2:08 PM, sahar mohammadi < [email protected]> 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 < > [email protected]> 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 <[email protected]> >> 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 >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> Will DeBenedetti >> Cornell University >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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