[QE-users] NEB calculation path file

[Offermans Willem]

Dear Quantum Espresso friends,


I have performed a NEB calculation with neb.x.

The calculation yields output files, such as .path, .xyz, etc.

The path file (.path) has a header, saying:

<snip>
RESTART INFORMATION
      14
      20
       0
NUMBER OF IMAGES
   7
ENERGIES, POSITIONS AND GRADIENTS
Image:    1
</snip>

Would it be an idea to add the units to ENERGIES, POSITIONS AND GRADIENTS, for example:

<snip>
RESTART INFORMATION
      14
      20
       0
NUMBER OF IMAGES
   7
ENERGIES [hartree], POSITIONS [bohr] AND GRADIENTS [hartree/bohr]
Image:    1
</snip>

It would avoid doubt about the units in the file.




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

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