[CP2K:629] Re: Warning in QMMM

[Teodoro Laino]

On 23 Jan 2008, at 18:48, Fawzi Mohamed wrote:

>
>>
>>  *** 16:10:59 WARNING in pw_spline_utils:pw_prolongate_s3 err=-300
>> ***
>>  *** condition FAILED at line 4019
>> ***
>>
>> I'm not sure what this means - can I safely ignore it?
>
> it means that it wasn't able to converge the spline interpolation to
> the requested accuracy, depending on how high it is an how many
> iteration you asked it might be bad.
>
> keywords:
> max_iter
> eps_r (residual error)
> eps_x (argument error)
>

Just a remark. You can control the above keywords in the following  
section:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~QMMM~INTERPOLATOR.html

Teo

> ciao
> Fawzi
>
> >