Dear all
I am doing NEB calculation to find the MEP between two states using
version neb-5.0.2. First, I want to get the path trajectory using no-CI
and after 10-15 iterations, if the path trajectory is stabilized, I will
use CI. But after 2nd iteration, the calculation is showing zero
activation
at pwscf.org
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50 0.50
O 0.50 0.50 0.00
O 0.50 0.00 0.50
O 0.00 0.50 0.50
K_POINTS (automatic)
8 8 8 0 0 0
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like this?
Thank you
Uri Argaman
Ben-Gurion University
Israel
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On 16/04/2014 11:29, Zarah Baiyee wrote:
> Dear all,
>
> I am studying a BaFeO3 perovskite structure, and I am struggling with
> the convergence, primarily the Ecut WFC convergence.
>
> So far I have used a variety of PPs for this structure, yet cannot get a
> sensible convergence for the Ecut Wfc,
Theoretical Physics?Madurai Kamaraj
Universit**y*
*__*
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ogical University
1400 Townsend Drive, Houghton
MI 49931, USA
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