Dear Imane,
the NEB algorithm assumes that you are starting and ending from a stable
state, i.e. a local minimum of the total energy as a function of the
ionic coordinates. The dat file should contain energies relative to the
minimum of the two extremes, so if they are negative, either the
assumption does not hold, or you have discovered a third local minimum
that is lower than those you knew.
kind regards
On 2/16/26 16:04, imane BEZZAOUI wrote:
Dear Quantum Espresso users,
I am performing a NEB calculation using |neb.x| in Quantum ESPRESSO
to study hydrogen diffusion (35 atoms, 10 images).
#
1-The NEB path does not converge.
#
2- The |*.dat| file shows negative values for the relative energies.
#
Any advice or suggestions would be greatly appreciated.
Thank you in advance.
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--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
people.impmc.fr/lpaulatto <http://people.impmc.fr/lpaulatto/> -
anharmonic.github.io <https://anharmonic.github.io/>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
