Difficulty with vibrational analysis
Natalie Austin
natalie... at gmail.com
Sat Dec 26 22:14:18 UTC 2015
Hello,
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?
Thanks,
Natalie
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