[QE-users] NEB calculation gives negative relative energies and does not converge

[Lorenzo Paulatto]

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
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