[ase-users] Problem with the dimer method - truth ambiguity error

[Jens Jørgen Mortensen]

On 03/24/2015 01:11 PM, Ulrik Grønbjerg Vej-Hansen wrote:
> Dear ase users
>
> I have encountered a problem with the dimer method, which after the 
> first total energy calculation results in the error below. Does anyone 
> know what causes this? I could run the example from the documentation 
> without problems. I have attached the script.

The code is trying to compare numpy arrays with == which doesn't work.  
Until someone fixes this bug, you could try to set logfile=None or make 
sure mask is a list and not an ndarray.

I'll try to get someone to fix this on the ASE code-sprint on Thursday.

Jens Jørgen
>
> Traceback (most recent call last):
>   File "dimer.py", line 53, in <module>
>     d_atoms.displace(displacement_vector = displacement_vector)
>   File "/home/niflheim/ugan/ase/ase/dimer.py", line 942, in displace
>     self.displacement_log(self.get_positions() - pos0, parameters)
>   File "/home/niflheim/ugan/ase/ase/dimer.py", line 963, in 
> displacement_log
>     if parameters[key] != self.control.get_parameter(key):
> ValueError: The truth value of an array with more than one element is 
> ambiguous. Use a.any() or a.all()
> GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  
> Calling MPI_Abort!
>
> Best wishes
> Ulrik
>
> Ulrik Grønbjerg Vej-Hansen
> PhD student
> DTU Physics
>
> Technical University of Denmark
>
> 	
> Department of Physics
> Street
> Building 307
> DK - 2800 Kgs. Lyngby
> Denmark
> Direct +45 45253223
> ulrik.groenbjerg at fysik.dtu.dk <mailto:ugan at fysik.dtu.dk>
> www.fysik.dtu.dk <http://www.fysik.dtu.dk/>
>
>
>
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