Dear Parisa, I used the PWneb package which implement the Nudged Elastic Band (NEB) method to explore the Potential energy surface (PES) looking for a TS.
You can start looking the package information https://www.quantum-espresso.org/Doc/neb_user_guide.pdf https://www.quantum-espresso.org/Doc/INPUT_NEB.html HTH Regards G. Il giorno gio 17 gen 2019 alle ore 10:28 PARISA ALAMDARI < [email protected]> ha scritto: > ​Dear QS users, > I used constraint calulation using pw.x to find transition state in a > reaction. Is there any way to maximize the energy of this estimated TS? > Thanks for your guides, > Best Regards, > Parisa > AUT, Iran > > -- > This email was Anti Virus checked by Security Gateway. > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *************************************** Guido Menichetti Post-Doc researcher in Solid State Physics Istituto Italiano di Tecnologia Graphene Labs: Theory and technology of 2D materials Address: Via Morego, 30, 16163 Genova Email: [email protected] [email protected] [email protected] ****************************************
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
