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

imane BEZZAOUI imane.bezzaoui at ump.ac.ma
Mon Feb 16 16:04:06 CET 2026


Dear Quantum Espresso users,

 I am performing a NEB calculation using neb.x in Quantum ESPRESSO to study
hydrogen diffusion   (35 atoms, 10 images).

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1-The NEB path does not converge.
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2- The *.dat file shows negative values for the relative energies.
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Any advice or suggestions would be greatly appreciated.

Thank you in advance.
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