On Mon, Oct 14, 2019 at 2:15 PM Julien Claudot < [email protected]> wrote:
Sometimes the molecules can not relax without forming an angle around 140° > instead of 180° as expected. > > In order to fix this > why do you want to "fix this"? if a molecule doesn't want to keep a linear geometry, maybe there is a reason .Also I would like to understann how the parameter CONSTR_TOL (equal to 1.5 > in the example) affects the calculations (nothing in the doc about this > point) ? > convergence for a specific gradient component is achieved when it is smaller that CONSTR_TOL, in a.u.. You may print the gradient by uncommenting the line #define __DEBUG_CONSTRAINTS in Modules/constraints_module.f90 Paolo -- 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
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