[QE-users] NEB images with different cell parameters possible?

[Giuseppe Mattioli]

Dear Apoorv Jain

AFAIK, variable cell NEB is not implemented in QE (yet).
HTH
Giuseppe

"A. Jain" <aj520 at cam.ac.uk> ha scritto:

> Hi All,
>
> I would like to conduct an neb study on my system (ruthenium based  
> crystals) where photoisomerisation takes place. We would like to  
> investigate the mechanism of photoisomerisation. However the ground  
> state and irradiated states (geometries obtained via accurate xrd  
> experiments) have very slightly different cell parameters due to the  
> magnitude of the photoisomerisation.
>
> The Ground State values are :Axis (Ang): A=8.3891, B=12.5019,  
> C=13.1614. Angles (deg): a=99.481, b=98.613, c=90.27.
> Excited state: Axis (Ang): A=8.4845, B=12.4241, C=13.3243. Angles  
> (deg): a=101.456, b=98.732, c=91.001.
> As you can see the values effectively only change by 1%.
>
> So I would like to know if is it possible to conduct neb on images  
> whose cell parameters also change, ie I would use the ground state  
> as the starting image and the excited state as the final image? I  
> expect the answer is no. If not, has anybody come across a similar  
> problem or has any suggestions for how I could approach this issue?
>
> Thank you for your help.
>
> Apoorv Jain (PhD Student)
> Department of Physics, University of Cambridge
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GIUSEPPE MATTIOLI
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