Difficulty with vibrational analysis

Natalie Austin natalie... at gmail.com
Sat Dec 26 22:14:18 UTC 2015


I've been attempting to run vibrational analysis on 55-atom CuZr clusters 
interacting with CO2 but with no success. The calculations run out of time 
and since I've gathered that there isn't a restart option for vibrational 
calculations I've had to redo the calculation from scratch. So far I have 
not been able to get a completed calculation with the input I've attached 
below. Do you guys have any suggestions about what I could include (or 
remove) to complete the calculation?
Also in CP2K if I were to freeze the atoms on the cluster (using the FIXED 
ATOMS keyword) would that all me to just determine the modes associated 
with the CO2 molecule? 


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