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

[Ulrik Grønbjerg Vej-Hansen]

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.

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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