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 conduct neb. I guess the geometries
shouldn't be too affected by the slight change in cell parameters, and
neb isn't too thrown off by that.
Apoorv
On 2019-09-06 16:00, Paolo Giannozzi wrote:
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.matti...@ism.cnr.it> wrote:
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
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso [1])
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users [2]
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: <giuseppe.matti...@ism.cnr.it>
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso [1])
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users [2]
--
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
Links:
------
[1] http://www.max-centre.eu/quantum-espresso
[2] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
