Sorry for not being clearer, the 'excited' state in our case is actually
a metastable state, i.e. a stable state on its own that has undergone
photoisomerisation via broadband light.
I figured there wasn't variable cell neb. I thought to simply average
the cell parameters and use them to condu
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 F
Dear Apoorv Jain
AFAIK, variable cell NEB is not implemented in QE (yet).
HTH
Giuseppe
"A. Jain" 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 photoiso
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 v
