[CP2K:7271] Difficulty with vibrational analysis

[Satish Kumar]

Hello Natalie

I ran into the same issue with my system. Molden files are not written for 
frozen systems. There was a post in the forum that suggested editing some 
of the source code to make it work though. That however, I am not 
comfortable doing. So, I wrote a script, which definitely is not the best 
script to extract the data from the output file into molden format. The 
scritpt is attached. 

All you need to do hopefully is change the filenames in line 17 and 25. 
vibrations.mol is the molden format file that will be generated.  

HTH for whoever is looking for it.  

On Wednesday, December 30, 2015 at 5:36:10 PM UTC-5, Natalie Austin wrote:
>
> Thank you for your input. I will try the mode selective for analysis of my 
> clusters. I was able to use the fix method to look at modes with just co2 
> on the cluster. For some reason though using the attached input the molden 
> file isn't generated when I fixed certain atoms. So I had to create the 
> molden file from the output manually.
>
>
> On Tuesday, December 29, 2015 at 4:44:45 AM UTC-5, jgh wrote:
>>
>> Hi 
>>
>> you can try to use the MODE_SELECTIVE option of vibrational analysis. 
>> This allows to zoom in to specific modes and also has restart 
>> capabilities. 
>>
>> See an example input at 
>>
>> tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp 
>>
>> regards 
>>
>> Juerg 
>> -------------------------------------------------------------- 
>> 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 
>> --------------------------------------------------------------- 
>>
>>
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