[Octopus-devel] Geometry optimization failure

[Xavier Andrade]

I tried with smaller spacing (0.25 [b]) and I get the same error.

X

On Tue, 2 Oct 2007, Micael Oliveira wrote:

> 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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>> Octopus-devel at tddft.org
>> http://www.tddft.org/mailman/listinfo/octopus-devel
>>
>
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