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
[email protected]<mailto:[email protected]>
[cid:[email protected]]
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voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit
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If you plan to visit VITO at Mol, then please note that the main entrance can
only be reached coming from Dessel-Retie and no longer coming from Mol, see
vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations>
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