[CP2K:8196] Re: Frequency output for visualisation

[S Ling]

Hi

In case the method suggested by Matt doesn't work or for whatever reason
you don't want to touch the source code, you may also consider to perform
the vibrational analysis (with frozen atoms) using the CP2K/ASE interface,
see e.g.:

https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html

You can write a file of the vibrational modes and visualise it using Jmol,
see
https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html#ase.vibrations.Vibrations.write_jmol

A very short introduction of the CP2K/ASE interface is included in the end
of this presentation:

https://www.cp2k.org/_media/events:2016_summer_school:cp2k-uk-summer-school-sanliang-ling.pdf

SL


On 26 September 2016 at 16:51, Tobias Kraemer <161brun... at gmail.com>
wrote:

> Hi Matt,
>
>
> thanks for your suggestion. I will pass this on to the people at our
> supercomputer, I wouldn't want to mess around with the code. But they can
> certainly provide assistance. I'll see if this works, but at least it is
> clear now where the problem lies.
>
> Tobi
>
> On Monday, September 26, 2016 at 3:51:28 PM UTC+2, Tobias Kraemer wrote:
>>
>> Dear all,
>>
>>
>> I have run a vibrational analysis on an optimised structure, thereby
>> keeping a number of atoms fixed through setting spatial constraints. This
>> is essentially the idea of the Partial Hessian Vibrational Analysis (PHVA)
>> approach. Now, I have realised that although the normal modes are printed
>> in the output file, there is no molden-compatible file
>> for visualisation of the modes (in particular important for verifying
>> transition states). I have defined this in the input (also attached as
>> file), and for a full vibrational analysis (i.e. no constraints) this works
>> without problems. I always obtain this file. For various reasons, it would
>> be very useful to output this file in any case. Could this be looked into
>> by someone.
>>
>> Thanks for your comments
>>
>>
>> Tobias
>>
>>
>> &MOLDEN_VIB
>>
>>       FILENAME=frequencies.mol
>>
>>      &END
>>
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