[ase-users] VASP+Hookean constraint

[Glen Jenness]

Dear ASE Users,
I am attempting to use the Hookean constraint with VASP (with the eventual
goal of doing some minima hopping).

However, I keep running into the following error:

Traceback (most recent call last):
  File "mwe.py", line 27, in <module>
    opt.run(fmax=0.05)
  File "/home/1482/programs/ase/ase/optimize/optimize.py", line 161, in run
    self.set_force_consistent()
  File "/home/1482/programs/ase/ase/optimize/optimize.py", line 214, in
set_force_consistent
    self.atoms.get_potential_energy(force_consistent=True)
  File "/home/1482/programs/ase/ase/atoms.py", line 680, in
get_potential_energy
    self, force_consistent=force_consistent)
  File "/home/1482/programs/ase/ase/calculators/vasp.py", line 834, in
get_potential_energy
    self.update(atoms)
  File "/home/1482/programs/ase/ase/calculators/vasp.py", line 492, in
update
    self.calculate(atoms)
  File "/home/1482/programs/ase/ase/calculators/vasp.py", line 684, in
calculate
    self.initialize(atoms)
  File "/home/1482/programs/ase/ase/calculators/vasp.py", line 592, in
initialize
    self.atoms_sorted = atoms[self.sort]
  File "/home/1482/programs/ase/ase/atoms.py", line 949, in __getitem__
    con.index_shuffle(self, i)
  File "/home/1482/programs/ase/ase/constraints.py", line 946, in
index_shuffle
    self.indices = [ind.index(self.indices[0]),
AttributeError: 'numpy.ndarray' object has no attribute 'index'

Can anyone provide any insight into this?

Attached is a MWE that demonstrates the problem.


Thanks!
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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