[QE-users] neb.x parameters

[Offermans Willem]

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

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

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