[Pw_forum] constraints

[Paolo Giannozzi]

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 
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