[Pw_forum] NEB

Marcello Rosini marcello.rosini at unimore.it
Thu Mar 1 14:41:01 CET 2007

from the Doc/INPUT_PW file, so which is the best compromise between time
saving and accuracy, among these methods?
Anyway I'm running some tests.

               CHARACTER ( default = "quick-min" )
               specify the type of optimization scheme
               "sd"         : steepest descent
               "broyden"    : quasi-Newton Broyden's second method
               "quick-min"  : a minimization algorithm based on
                              molecular dynamics
               "damped-dyn" : damped molecular dynamics. See also the
                              keyword damp
               "mol-dyn"    : constant temperature molecular dynamics. See
                              also the keyword temp_req.
                              Note that, in order to perform such molecular
                              dynamics, spring forces are NOT projected
                              along the path.
               "langevin"   : finite temperature langevin dynamics of the
                              string (smd only). It is used to compute the
                              average path and the free-energy profile.
rosini.marcello at unimo.it <mailto:rosini.marcello at unimo.it>
dipartimento di fisica <http://www.fisica.unimo.it>
Università degli studi di Modena e Reggio Emilia

via campi 213/a, 41100 Modena, Italy
tel +39 059 2055312  -  fax +39 059 2055616

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