Vibrational Analysis Problems

flo fsch... at pci.uzh.ch
Wed Nov 16 11:08:09 CET 2011


Hi Stefan,

the reason why you have many frequencies in the output file is, that
the mode selective procedure is iterative and prints all frequencies
of the subspace. Not all of them are converged, but they might be
useful in many cases, e.g. using some nonconverged modes as initial
guess. Usually, it shouldn't be a problem to open the .mol file. I
dont' know the size of your system, but up to 1000 atoms I never had
any problems.

Regarding your question, how to find the correct mode. Have a look in
the output file. There should be an information like tracked mode
before the convergence bit is printed. This should tell you which mode
was selected corresponding to your settings. If you want to analyse
it, you will have to have a look at which place in the frequency list
it appears (i-th position) . The coordinates below "vibration i " in
the .mol file will be the normal mode.

Hope that helps

Flo


More information about the CP2K-user mailing list