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<div class="">Dear Quantum Espresso friends,</div>
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<div class="">I’m preparing a NEB calculation.</div>
<div class="">I have already optimised the initial and final state.</div>
<div class="">I want to have 5 intermediate images.</div>
<div class="">So I have 7 images in total.</div>
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<div class="">I have specified this in the input file:</div>
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<div class="">num_of_images = 7,</div>
<div class="">first_last_opt = .false.</div>
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<div class="">I want to run in parallel over the 5 images and over the k-points of each image.</div>
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<div class="">The number of k-points is 5 for each image.</div>
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<div class="">How do I specify the parameters for neb.x?</div>
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<div class="">From the e-mail correspondence of Abdul Shaik, I copied the following line:</div>
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<div class="">mpirun -np 247 neb.x -ni 13 -nk 1 -nt 1 -nd 144 -inp ./<a href="http://cdte_cdi.neb.in" class="">cdte_cdi.neb.in</a> | tee cdte_cdi.neb.out</div>
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<div class="">I guess in my situation, this translates to:</div>
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<div class="">mpirun -np 25 neb.x -ni 5 -nk 5 -inp ./pd.in | tee ./pd.out</div>
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<div class="">Am I correct?</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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<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>
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