[Pw_forum] question about neb.x input parameter

[Yu,Yue]

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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