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
