[ase-users] ASE-openmx error

[Reza Behjatmanesh-Ardakani]

Hi, after re-naming output to "openmx.out" I get following error:

/opt/python_3.7.3/bin/python3.7 ase_opt_fire_openmx_pbe.py
                    Traceback (most recent call last):
  File "ase_opt_fire_openmx_pbe.py", line 32, in <module>
    initial.get_potential_energy()
  File "/home/reza/.local/lib/python3.7/site-packages/ase/atoms.py", line
700, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File
"/home/reza/.local/lib/python3.7/site-packages/ase/calculators/calculator.py",
line 642, in get_pote        ntial_energy
    energy = self.get_property('energy', atoms)
  File
"/home/reza/.local/lib/python3.7/site-packages/ase/calculators/calculator.py",
line 707, in get_prop        erty
    'calculation'.format(name))
ase.calculators.calculator.PropertyNotImplementedError: energy not present
in this calculation.
=========================================
this is my code:
========
from ase.optimize import FIRE
from ase.io import read, write
from ase.neb import NEB
from ase.calculators.openmx import OpenMX
from ase.units import Ha,Ry
from ase.io.trajectory import Trajectory

initial = read('initial.in',format='aims')

calc = OpenMX(
definition_of_atomic_species=[['O','O6.0-s2p2','O_PBE13'],
['C','C6.0-s2p2','C_PBE13'],
['H','H6.0-s2p2','H_PBE13'],
['B','B7.0-s2p2','B_PBE13']],
xc='PBE',
kpts=(1,1,4),
maxiter=400,
energy_cutoff=200*Ry,
eigensolver='band',
  spinpol='on',
  convergence=6.0e-6*Ha,
  smearing=1000.0,
   mixer='Rmm-Diis'    )

initial.set_calculator(calc)
initial.get_potential_energy()
qn = FIRE(initial, trajectory='initial.traj')
qn.run(fmax=0.05)
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