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

[Paolo Giannozzi]

Some time ago there was a project of variable-cell NEB, but it went
nowhere. Anyway: here the problem is not variable-cell NEB but a NEB
between an initial configuration in the ground state and a final one in the
excited state, if I understand correctly. This is just plain impossible.

Paolo


On Fri, Sep 6, 2019 at 11:21 AM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> 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
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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