[CP2K:3191] How to Restart Vibrational Calculations?

Teodoro Laino teodor... at gmail.com
Fri Apr 8 09:46:28 CEST 2011


Dear Stefan,

with the standard vibrational analysis module, at the moment, there is no way to restart a calculation (we never really faced a problem like that so far).
I'm going to fix this immediately because it's a quite large deficiency.

Thanks for pointing out this issue.
Regards,
Teo

On Apr 8, 2011, at 9:14 AM, StKolev wrote:

> Dear CP2K users/developers
> 
> I am performing Ab Initio molecular dynamics and vibrational analysis
> (after geometry optimization) on a periodic system (organic molecule
> in water solution) that contains about 500 atoms.
> As the system is large, a lot of time is needed to complete the task.
> My question is: how can I restart the vibrational analysis?
> 
> Best Regards
> Stefan Kolev
> 
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