Vibrational Analysis
Ali
RNAlo... at gmail.com
Sat Jun 21 03:55:49 UTC 2008
Dear CP2K Users,
I wanted to make sure I understood some data I am getting from a
vibrational analysis run type. I am doing the analysis on 4 carbon
atoms of my system and am searching for frequencies in the range of
1-3000. From my output I get the following at the end:
MS| ITERATION STEP 172
MS| TRACKED MODE 716.401860cm-1 NOT CONVERGED
MS| TRACKED MODE 631.347431cm-1 NOT CONVERGED
MS| DAVIDSON ALGORITHM CONVERGED
MS| TRACKED FREQUENCY (1) IS: 314.918925 cm-1
MS| TRACKED FREQUENCY (2) IS: 815.338097 cm-1
-------------------------------------------------------------------------------
- FREQUENCY AND CONVERGENCE
LIST -
FREQUENCY MAXVAL CRITERIA NORM CRITERIA
CONVERGENCE
5792.243 0.799E-04
0.550E-03 NO
3748.327 0.317E-04
0.241E-03 NO
2114.956 0.108E-04
0.581E-04 NO
2066.005 0.142E-04
0.760E-04 NO
2009.355 0.973E-05
0.632E-04 NO
1984.510 0.981E-05
0.613E-04 NO
......
Followed by a whole range of other frequencies all of which are not
converged. (A lot of them are outside the range I requested so I am
assuming thats the default). After the 172nd iteration the davidson
algorithm converges yielding 2 frequencies: 314 and 815 cm^-1. Are the
vibrations associated with these 2 frequencies, the normal modes
associated with those 4 Carbon atoms? These frequencies do not appear
in the Frequency and Convergence List later on though. Am I missing
something?
Any help will be appreciated. Is there any easy way to visualize the
normal modes associated with these frequencies (without having to use
Molden)?
Ali
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