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<div class="">Dear Quantum Espresso friends,</div>
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<div class="">I have performed a NEB calculation with neb.x.</div>
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<div class="">The calculation yields output files, such as .path, .xyz, etc.</div>
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<div class="">The path file (.path) has a header, saying:</div>
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<div class="">RESTART INFORMATION</div>
<div class=""> 14</div>
<div class=""> 20</div>
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<div class="">NUMBER OF IMAGES</div>
<div class=""> 7</div>
<div class="">ENERGIES, POSITIONS AND GRADIENTS</div>
<div class="">Image: 1</div>
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<div class="">Would it be an idea to add the units to ENERGIES, POSITIONS AND GRADIENTS, for example:</div>
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<div class="">RESTART INFORMATION</div>
<div class=""> 14</div>
<div class=""> 20</div>
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<div class="">NUMBER OF IMAGES</div>
<div class=""> 7</div>
<div class="">ENERGIES [hartree], POSITIONS [bohr] AND GRADIENTS [hartree/bohr]</div>
<div class="">Image: 1</div>
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<div class="">It would avoid doubt about the units in the file.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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Phone:+32(0)14335263 Mobile:+32(0)492182073 </div>
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<a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></div>
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<span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><span><img apple-inline="yes" id="AEC71CA2-0EE1-4266-A898-9752661861B6" src="cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D@vito.local" class=""></span>
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<font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie
<a href="http://www.vito.be/route">vito.be/route.</a><br>
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
<a href="http://www.vito.be/en/contact/locations">vito.be/en/contact/locations.</a><br>
</font><font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">VITO Disclaimer:
<a href="http://www.vito.be/e-maildisclaimer"><font color="#999999">http://www.vito.be/e-maildisclaimer</font></a></font>
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