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