[Octopus-devel] Geometry optimization failure

[Xavier Andrade]

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