VIBRATIONAL_ANALYSIS crashing

[Matt W]

Hi,

if you request intensities for a vibrational calculation, then you need to 
tell the method you are using to calculate dipole moments to get the change 
in dipole moment by finite differences.

For plain QS DFT you need to switch on 

CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
MOMENTS 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html>

If you were using a different method, maybe a more complicated mixed 
Hamiltonian for example, then you'd have to add some extra keywords to get 
the resulting dipole changes from that method.

Matt

On Friday, June 27, 2014 5:08:54 PM UTC+2, Tobias Kraemer wrote:
>
> Dear all,
>
>
> I am trying to run a vibrational_analysis job, which keeps crashing due to 
> an error related to
> a missing result form DIPOLE. 
>
> CP2K|  Trying to access result ([DIPOLE]) which was never stored! 
> cp_result_methods.F line 194
> CP2K| Abnormal program termination...
>
> Now, having read a post in this group which addresses this issue, I was 
> wondering if the keyword section below
> would do the job.
>
>  &MIXED
>   &PRINT
>     &DIPOLE OFF
>     &END
>   &END
>  &END MIXED
>
> I am somewhat puzzled, since (a) I have tried to run the calculation with 
> PRINT_LEVEL LOW, and I understood that this could actually
> be the cure for the problem (but apparently it wasn't) and (b) I haven't 
> specified MIXING in the FORCE_EVAL section, so I don't understand
> how this error occurs in first place. Is there some underlying connection 
> here between different modules in the program which I can't see?
>
> Before trying to solve this by good old trial and error method I wanted to 
> first learn more about the background, since I am running these jobs against
> (limited) allocated CPU hours and I am reluctant to burn these away for 
> nothing. I suspect this is rather a standard issue. 
>
> I have attached my input and the stderr.
>
> Your help is appreciated.
>    
>
> Best
>
> Tobias
>
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