Dear Axel,
It is not necessary to evaluate and provide the dimer vectors, as the
algorithm starts from a random distribution. Usually, after several
steps, it is capable of identifying and pursuing a normal-mode with
an imaginary frequency. If you want, you can extract the dimer-vectors
from the atomic displacement of a specific normal mode. I do not have
and I do not know if there exists such tool, but you can search it or
do it on your own. In case, I can follow/help you in doing it.
Anyway, to do it, you have to start from the definition of dimer vector
and its relation with the normal mode displacements, see for example
https://doi.org/10.1063/1.480097
However, this finding process is highly dependent on the initial
conformation. Therefore, you must strive to discover the "correct
conformation" or "distortion" most similar to the reaction path,
attempting to eliminate erroneous vibrations (such as through
minimization using a few steps of SD or CG). If, after several steps,
the algorithm fails to identify the correct direction, you must alter
the initial conformation. If needed, you can manually adjust the
structure based on your intuition and propose a distortion along the
reaction path.
Regarding the input file, please try the following parameters:
DR [angstrom] 0.001
ANGLE_TOLERANCE [deg] 1.0
INTERPOLATE_GRADIENT T
At times, the following option might prove helpful:
K-DIMER .TRUE.
Probably, you have to increase the CUTOFF to 600 or higher value and
try to use EXTRAPOLATION USE_GUESS.
For more details it is necessary to have all the input data.
Cheers,
Luca
>
https://groups.google.com/d/msgid/cp2k/4900d348-d12d-4632-84a5-50d97a276f55n%40googlegroups.com
> .