[Pw_forum] transition state

roma roma at srmp.saclay.cea.fr
Wed May 2 16:26:04 CEST 2007

an alternative for finding a transition state is to do a number of
constrained relaxations one after the other approaching the saddle
point, at first, and then another local minimum. A constraint that, to
my experience, works well in several cases is the Bennett projection
constraint, implemented in PWSCF (sort of drag method, for info and
reference see the Modules/constraints_module.f90, the keyword is
It can be faster than NEB in finding the saddle point and it works even
if you don't know the endpoint.
Of course in special cases it might be more effective to use other type
of constraints (distance, angles, coordination ...)


On Sun, 2007-04-29 at 04:42 -0700, ÇÍÓÇä ÚÑíÞÇÊ wrote:
> Hi,
> transition state structures can be determined by
> searching for first order saddle points on the
> potential energy surface ,how we can do this using
> pwscf without using neb .
> thanks
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Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/13
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