On Friday 19 May 2006 10:46, Guido Roma wrote: > I have been using contrained relaxations with older version of PWSCF, > I've seen that in version 3.1 many things are changed in that respect. > The module coping with constraints seems to allow only certain types of > constraints (distances, angles), not center of mass type constraints for > examples, and is not any more so easy to write one's own constrain.f90 > subroutine. But, further more, I don't understand if the allowed > constraints as specified in the CONSTRAINTS input card are working or > not. Looking at the code I have the impression that they should work if > relaxing by damped dynamics (ion_dynamics='damp'), but not with bfgs. > Can someone confirm this or tell me if and where I'm wrong?
someone can (Carlo S.) but he is absent until the end of the month. Meanwhile: what is written in INPUT_PW should correspond to what happens in reality. If it doesn't, please complain! Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
