Dear Giuseppe, Thank you so much for your guide. BR, Parisa
On Thu, 17/01/2019 10:37 AM, Giuseppe Mattioli <[email protected]> wrote: > Dear Parisa > You can use CI-NEB. Look into the documentation of the neb.x code and examples > HTH > Giuseppe > > PARISA ALAMDARI " target="_blank"><[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. > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: " target="_blank"><[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- > This email was Anti Virus checked by Security Gateway. >
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