[Pw_forum] Constrained Dynamics (vc-relax)

Lorenzo Paulatto paulatto at sissa.it
Sat Nov 14 12:26:15 CET 2009

On Fri, November 13, 2009 22:54, Vivek Ranjan wrote:
>  Wondering if constraint as implemented within PWSCF should not be applied
>  when for vc-relax ?

Dear Vivek, that line is there for a reason!
You can try to remove it and, with a bit of luck, it may even work, but it
has never been tried nor tested.

>  Any suggestions/discussion on this topic and possible ways to extend the
>  implementation to relaxed cell case ?

That part of the code would greatly benefit from a drastic cleanup and
re-implementation; all the necessary subroutines are there but they are
connected in a clumsy way. Also note that bfgs+constraint is not
implemented at the moment.

I think reading through the code of the specific minimization algorithm
you are interested in should not be difficult and all the constraint
subroutines have clear and simple purposes. If you are going to implement
this functionality you're very welcome to ask for help.

best regards

Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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