On Fri, May 24, 2019 at 3:36 PM Lorenzo Paulatto <[email protected]> wrote:
> We recently noticed that the BFGS default algorithm does not always > respect the cell_dofree constraint, a fix is in the development verison > of the code but not in the released version. > Should be present in the available patches for v.6.4.1: file backports-6.4.1.diff <https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff> in https://github.com/QEF/q-e/releases Paolo > thank you very much for your answer, i try it.but i set > cell_dofree='2Dxy' , because i need to fix cell parameter. in z direct. > > > As a workaround you can take the bfgs_module.f90 file from the > development version > https://gitlab.com/QEF/q-e/raw/develop/Modules/bfgs_module.f90 > and overwrite the one you find in Modules// and recompile the code. > > Or you can set > ion_dynamics = 'damp' > and > cell_dynamics = "damp-pr" > which should respect the constraint. > > That said, there is no specific problem to use cell_dofree='ibrav' in > conjunction with another cell_dofree, I just implemented this feature as > a cell_dofree value because of lazyness. > > You can open Modules/cell_base.f90 and at line 84 change > LOGICAL :: enforce_ibrav = .FALSE.! True if ibrav ... > to > LOGICAL :: enforce_ibrav = .TRUE.! True if ibrav ... > (do not forget to recompile pw.x) to use cell_dofree="ibrav" together > with any other cell_dofree > > hth > > -- > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ 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
