Thanks, Lorenzo, for the rapid response. I have a bit of a concern w.r.t the z-only relaxation. When I use BFGS the z component of all the axis are allowed to relax. However, I do not want this, I want only the z component of axis 3 (v3_z) to be moved, as per the description in the documentation. This only seems possible with the damp algorithm. Here I have attached sample input for both the bfgs and damp_pr algorithms https://drive.google.com/file/d/17Bt8HHL55yG75cba6awvl8E_wo20KDYI/view?usp=sharing. Perhaps I have one of the settings wrong?
Best, Daniel On Tue, Apr 30, 2019 at 1:07 PM Lorenzo Paulatto <[email protected]> wrote: > > 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 >
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