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
