[Pw_forum] Constrained Dynamics (vc-relax)

Vivek Ranjan vranjan at ncsu.edu
Fri Nov 13 22:54:00 CET 2009


I tried to run vc-relax calculation with constraints and the program
stopped. I found out the following lines in "move_ions.f90".

     IF ( lmovecell .AND. lconstrain ) &
        CALL errore( 'move_ions', &
                   & 'variable cell and constraints not implemented', 1 )

Wondering if constraint as implemented within PWSCF should not be applied
when for vc-relax ?

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

Thank you,


Physics, NC State University

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