[CP2K:7271] Difficulty with vibrational analysis

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Dec 29 09:44:41 UTC 2015


you can try to use the MODE_SELECTIVE option of vibrational analysis.
This allows to zoom in to specific modes and also has restart 

See an example input at



Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Natalie Austin 
Sent by: cp... at googlegroups.com
Date: 12/26/2015 11:14PM
Subject: [CP2K:7271] Difficulty with vibrational analysis


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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[attachment "cu43zr12_co2_v1_m2.inp" removed by Jürg Hutter/at/UZH]

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