[gpaw-users] AssertionError in optimisation

[Darío Fdez-Pello Lois]

Dear all,

I get an error while trying to run a
​very basic ​
script of a dumbbell defect. I hereby give a simple
​ex​
ample:

---------------------------------------------------

​[...]​

u = NP.array([0,0,1])
at[43].position -= .5*d*u
new_pos = at[43].position + d*u
at += Atoms('Li',
​ ​
positions=[(new_pos[0], new_pos[1], new_pos[2])])

​
​
GPAW(mode=PW(ecut), xc='PBE', kpts={'size': (2,2,2),'gamma': True},
txt='dumbbell.txt', usesymm=False)
​
dyn = FIRE(
​at​
,
​ ​
trajectory='d
​umbbell​
.traj')
dyn.run(fmax=0.05)
mo.calc.write('d
​umbbell​
.gpw')

--------------------------------------------------

​The error message follows:​

Traceback (most recent call last):
  File "d​umbbell​.py", line 26, in <module>

    dyn.run(fmax=0.05)
  File "/home/titys2/ase/ase/optimize/optimize.py", line 114, in run
    f = self.atoms.get_forces()
  File "/home/titys2/ase/ase/atoms.py", line 685, in get_forces
    forces = self._calc.get_forces(self)
  File "/home/titys2/gpaw/gpaw/aseinterface.py", line 69, in get_forces
    force_call_to_set_positions=force_call_to_set_positions)
  File "/home/titys2/gpaw/gpaw/paw.py", line 224, in calculate
    self.set_positions(atoms)
  File "/home/titys2/gpaw/gpaw/paw.py", line 303, in set_positions
    spos_ac = self.initialize_positions(atoms)
  File "/home/titys2/gpaw/gpaw/paw.py", line 295, in initialize_positions
    self.wfs.set_positions(spos_ac)
  File "/home/titys2/gpaw/gpaw/wavefunctions/fdpw.py", line 33, in
set_positions
    WaveFunctions.set_positions(self, spos_ac)
  File "/home/titys2/gpaw/gpaw/wavefunctions/base.py", line 234, in
set_positions
    self.symmetry.check(spos_ac)
  File "/home/titys2/gpaw/gpaw/symmetry.py", line 145, in check
    self.prune_symmetries(spos_ac)
  File "/home/titys2/gpaw/gpaw/symmetry.py", line 116, in prune_symmetries
    assert len(indices) == 0
AssertionError


​Any help will be welcome,

TIA.​
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