CPASSERT failed, motion/vibrational_analysis.F:677

[Natalie Austin]

The vibrational analysis calculations runs when the molecule is aligned on 
the z-axis,  it also runs if I use a not converged co2 molecule close in 
energy to the optimized one. I also found for bent co2 it runs. 
It is interesting that this error comes results with a structure that is 
optimized. Do you think tightening the criteria would help?
Thank you.



On Wednesday, September 13, 2017 at 5:40:00 PM UTC-4, Matt W wrote:
>
> Hi,
>
> my guess is it is to do with your molecule being very close to, but not 
> exactly linear. This would cause numerical problems and issues deciding 
> number of modes etc.
>
> Can you try with the CO2 molecule exactly linear, so aligned along z say, 
> or definitely bent?
>
> Matt
>
>
>
> On Wednesday, September 13, 2017 at 10:01:59 PM UTC+1, Natalie Austin 
> wrote:
>>
>> Hello,
>>
>>  I'm getting an error associated with performing a vibrational analysis 
>> calculation on a CO2 molecule. I haven't experienced this error when I ran 
>> vibrational analysis on other small molecules (e.g. H2O, CO) I have 
>> attached my output and input files. 
>>
>> Any help with this would be appreciated thanks.
>>
>> Natalie
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170913/b096fcb5/attachment.htm>