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 <[email protected]<mailto:[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]<mailto:[email protected]>> 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 <[email protected]<mailto:[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]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users Will DeBenedetti Cornell University _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users Will DeBenedetti Cornell University
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