NEB problem

Hi, everyone,
Happy new year and we are lucky that the end of world did not come.
I have a problem about NEB. I want to utilize LAMMPS to calculate minimum energy
pathway (MEP) of dislocation nucleation from surface. The sample’s atoms’ number is
about 1 million and the required movable atoms’number might be several thousands.
Anyway the reaction path may be long.
I’m wondering wether LAMMPS can do this?
I also have another problem, the output of NEB in LAMMPS gives the MEP in terms of a curve
between energy and scaled coordinates. Can the second derivative of energy with this scaled
coordinates directly be used to obtain the attempt frequency as this Catch(01-02-22-59-06).jpg
in which C is the derivative.

Best wishes

**
Hi, everyone,
Happy new year and we are lucky that the end of world did not come.
I have a problem about NEB. I want to utilize LAMMPS to calculate minimum
energy
pathway (MEP) of dislocation nucleation from surface. The sample's atoms'
number is
about 1 million and the required movable atoms'number might be several
thousands.
Anyway the reaction path may be long.
I'm wondering wether LAMMPS can do this?

this not a question whether LAMMPS can do it,
but rather a question whether NEB is the right method.

... and from my understanding it is not. you have
far too many degrees of freedom and not just one
clear cut reaction path, but a whole ensemble of
them and many of them with very similar barriers,
but very different pathways.

for such a problem, looking at a (plain) energy
is probably not the best strategy at all, but rather
you are likely better off looking at a free energy.

axel.

Catch(01-02-22-59-06).jpg