[Octopus-devel] Geometry optimization failure

[Micael Oliveira]

Hi!

  The error message just means the GSL solver is stuck: it is not able 
to improve the minimum. This may be because the error on the forces is 
too high. Can you try it with a smaller spacing to see what happens?

Cheers,

  Micael

Xavier Andrade wrote:
> Hi,
> 
> I am trying to optimize the geometry of a water molecule, but I get the
> following error:
> 
> 
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> +++++++++++++++++++++ MINIMIZATION ITER #:    1 ++++++++++++++++++++++
>    Energy    =   -17.2576464207
>    Max force =     0.0141250511
>    Max dr    =     0.0000000000
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> 
> 
> **************************** FATAL ERROR *****************************
> *** Fatal Error (description follows)
> *--------------------------------------------------------------------
> * Error occurred during the GSL minimization procedure:
> * iteration is not making progress towards solution
> **********************************************************************
> 
> Someone knows what this means and how I can solver it? I tried different
> minimization methods, and it always fails.
> 
> This is the input file:
> 
> SystemName = 'H2O'
> CalculationMode = geom
> 
> fromScratch = yes
> 
> %Coordinates
>   'O'  |  0.000000  | -0.553586  |  0.000000
>   'H'  |  1.429937  |  0.553586  |  0.000000
>   'H'  | -1.429937  |  0.553586  |  0.000000
> %
> 
> Cheers,
> 
> Xavier
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