Dear Apoorv Jain
AFAIK, variable cell NEB is not implemented in QE (yet).
HTH
Giuseppe
"A. Jain" <aj...@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
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.matti...@ism.cnr.it>
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