The energy minimum is at around 1.249A whereas the force minimum is at 1.253A, is there something missing in the force evaluation if PBE0 is used?
It is quite likely, I did not implement it and I doubt anybody else did. I think it is more or less a matter of adding the HF contributions to the hamiltonian (deexx from vexx) to the expression of the ultrasoft forces, but there is some complexity with the indexes, I think.
Anyway, I confirm it is probably not implemented and should be prevented -- Lorenzo Paulatto - Paris _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
