1) Is this still the case? When I enable this setting in my own calculations (QE v6.3) I see the cell does indeed allow only z-relaxation in the cell, but it does so for all the lattice directions rather than just the a_3 lattice direction.
In general cell_dofree works with BFGS, but it is true that some times damped dynamics is more reliable.
I.e. I recently did some relaxations with cell_dofree="shape", as BFGS was not findign the minimum for some volumes, I just put
cell_dynamics="damp-pr" ion_dynamics = 'damp' with everything default. cheers -- Lorenzo Paulatto - Paris _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
