[Pw_forum] Interpretation of NEB output (Prasenjit Ghosh)

[Prasenjit Ghosh]

On 8 April 2011 10:24, <psavita at crlindia.com> wrote:

> Dear Prasenjit,
>
> Thank for your clarification.
> Then I have more questions:
> Are those the perpendicular components of the string force or the true
> force?
>

It is the total force....PE + spring


> Do the values signify convergence?
>
>
Yes, the default value is 0.05 eV/A. When the force on each image is less
than the default value, the calculation is said to be converged.

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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