Hi QE community, I would like to do a vc-relax with freedom only in the 'z-direction'. i.e. a calculation with: cell_dofree = 'z'
My understanding was that as of (2009) cell_dofree was not supported for bfgs reaxation. http://www.democritos.it/pipermail/pw_forum/2009-August/013979.html I had the following questions/comments: 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. 2) If cell_dofree is not supported with bfgs, may I request the documentation be updated to reflect this? 3) When I use cell_dynamics='damp-pr', the code does what I want (at least w.r.t to cell-relaxation). Is it at all appropriate to use 'damp-pr' for a cell minimization, or is it strictly for MD runs? Best, Daniel Marchand, Doctoral Candidate, EPFL LAMMM
_______________________________________________ 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
