[ase-users] Error for UnitCellFilter class usage combined with FHI-aims

[Reza Behjatmanesh-Ardakani]

Hi
I used following python file:

------------------------------------------------------------------------------------------------
comp =read('geometry.in',format='aims')

calc = Aims(aims_command='mpirun -np 12
/home/aims_aug_2021/build/aims.210716_1.mpi.x',

outfilename='data.out',species_dir='/home/reza/aims_aug_2021/species_defaults/defaults_2020/light',
            xc='RPBE',
            sc_iter_limit=4000,
            occupation_type=('gaussian','0.2'),
            charge_mix_param=0.1,
            n_max_pulay=80,
            sc_accuracy_etot=1e-4,
            relativistic=('atomic_zora','scalar'),
            sc_accuracy_eev=1e-2,
            sc_accuracy_rho=1e-4,
            kpts=[1, 1, 12],
            charge=0.0,
            spin='collinear',
            default_initial_moment=1.0,
            compute_forces='.true.',
            write_restart_geometry='.true.'
            )

comp.set_calculator(calc)
fp = UnitCellFilter(comp, mask=[0,0,1,0,0,0])
qn = BFGS(fp, trajectory='z_pure_opt.traj', logfile='z_pure_forces.log')
qn.run(fmax=0.05)
------------------------------------------------------------------------------------------------------
But I get following error:

Traceback (most recent call last):
  File "ase_opt_nanotube.py", line 40, in <module>
    qn.run(fmax=0.05)
  File
"/opt/python_3.7.3/lib/python3.7/site-packages/ase/optimize/optimize.py",
line 269, in run
    return Dynamics.run(self)
  File
"/opt/python_3.7.3/lib/python3.7/site-packages/ase/optimize/optimize.py",
line 156, in run
    for converged in Dynamics.irun(self):
  File
"/opt/python_3.7.3/lib/python3.7/site-packages/ase/optimize/optimize.py",
line 122, in irun
    self.atoms.get_forces()
  File "/opt/python_3.7.3/lib/python3.7/site-packages/ase/constraints.py",
line 2434, in get_forces
    stress = self.atoms.get_stress(**kwargs)
  File "/opt/python_3.7.3/lib/python3.7/site-packages/ase/atoms.py", line
820, in get_stress
    stress = self._calc.get_stress(self)
  File
"/opt/python_3.7.3/lib/python3.7/site-packages/ase/calculators/aims.py",
line 639, in get_stress
    raise PropertyNotImplementedError
ase.calculators.calculator.PropertyNotImplementedError


any idea?
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