Checking for a True Minima
livl... at gmail.com
Wed May 27 16:15:00 UTC 2015
I'm a new user of CP2K and have started off doing direct cell optimisations
on 32/64/128 water boxes. The aim is to introduce small atoms into the
water boxes and look at the behaviour.
All of the cell optimisations have completed, is there a way to check that
the optimised geometry has reached a true minima not a maxima?
Previously I would do a vibrational frequency analysis which gave the
vibrational frequencies and infra-red spectra and if imaginary frequencies
were found distort the geometry along the imaginary frequency and then
re-optimise the structure. .
Is there something similar I can do using CP2K?
Is it just a case of once the cell optimisation is complete altering the
input file so RUN_TYPE is VIBRATIONAL_ANALYSIS and including a
VIBRATIONAL_ANALYSIS section? I'm a bit unsure of what the input section
for this type of job should look like, would I need to remove the CELL_OPT
If anyone has any suggestions of where I might begin with this that would
be great. Apologies if the questions seem a bit simple I want to make sure
I'm not misunderstanding things right at the beginning.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user