Dear Ricardo, I think this couldn't/should'n happen unless something has changed from the relax to the scf run. Maybe, if you could share input/output of relax and scf, it could be possible to figure out what's going on.
For example: did you keep fixed some atoms or atomic coordinates in the relax and then you did not specify the variable used to fix atomic coordinates in scf? Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno gio 11 mag 2023 alle ore 21:15 Ricardo Cecconello < [email protected]> ha scritto: > Dear QE users, > > After relaxing the structure of a compound, I realized some SCF > calculations using the optimized atomic positions (both taking the > positions as in the output file and in the .xml file). Although > maintaining the other options the same, I found a total force that is six > times larger than that in the final relaxation cycle and some components of > the force are 14 times larger. What could be happening? > > PS: the relaxation was NOT vc-relax, which I know gives different results > at the final cycle. > > Enviado via UCSMail. > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
