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 < [email protected]> wrote: > > Dear Apoorv Jain > > AFAIK, variable cell NEB is not implemented in QE (yet). > HTH > Giuseppe > > "A. Jain" <[email protected]> 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 > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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