[Pw_forum] question about neb.x input parameter

[Anand Chandra]

Dear Yue Yu,

To my knowledge, if nstep_path is 1 it will just do one single scf cycle
for each of your images without any relaxation. If nstep_path=2 it will do
2 scf cycles with an intermediate ionic relaxation step.

Simply stated, your nstep_path should be large enough such that  your
calculation converges with respect to the variable "path_thr" (which is the
norm of the force orthogonal to the path).

Kind regards,
Anand C.
Post-doctoral researcher
Materials Theory and Simulation Group
Indian Institute of Science, Bangalore, India

On Tue, Aug 23, 2016 at 9:59 PM, Yu,Yue <yuyue1995 at ufl.edu> wrote:

> Dear all,
>
>
>
> In input file for neb.x of Quantum Espresso,  there is a parameter called
> "nstep_path",  which is described as number of ionic + electronic steps in
> the manual.
>
>
>
> Does the "electronic steps" means the scf iteration number limit? And does
> the "ionic steps" means the total steps the ions will be moved?  What is
> physical meaning of their sum?
>
>
>
> For my system, the total atom number is 219,  and I want to set  10 images
> between initial and final configuration (which differs by only few atoms'
> position), what value of "nstep_path" should I take?
>
>
>
> Could anyone be so kind to provide me a neb input file example?
>
>
>
> Thanks a lot!
>
>
>
> Yue Yu
>
> Ph. D student
>
> Department of Physics, University of Florida
>
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