Error when invoking FHI-aims

ASE
1

Hi everybody
I used following code for running FHI-aims:
=================================================Preformatted text

from ase.calculators.aims import Aims
from ase.optimize import FIRE,BFGS
from ase.io import read, write
from ase.units import Ry, eV
from ase.io.trajectory import Trajectory


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

calc = Aims(aims_command ="mpirun -np 12 /home/reza/aims_2023/build/aims.231212.mpi.x",
             outfilename='comp.out',
	     species_dir="/home/reza/aims_2023/species_defaults/defaults_2020/light",
	     xc='rpbe',
	     spin='collinear',
		 compute_forces='.true.',
		 sc_iter_limit=1000,
            default_initial_moment=0.05,
            relativistic=('atomic_zora','scalar'),
            n_max_pulay=10,
            occupation_type=('gaussian',0.2),
            charge_mix_param=0.2,
            sc_accuracy_rho=1E-4,
            sc_accuracy_eev=1E-2,
            sc_accuracy_etot=5E-5)

comp.calc=calc
comp.get_potential_energy()
qn = BFGS(comp, trajectory='z_opt.traj', logfile='z_forces.log')
qn.run(fmax=0.05)
write('z_opt.in',comp,format='aims')

====================================
but I see error:

Traceback (most recent call last):
  File "/home/reza/runs/test.py", line 10, in <module>
    calc = Aims(
           ^^^^^
  File "/home/reza/ase_master/ase/calculators/aims.py", line 214, in __init__
    super().__init__(
  File "/home/reza/ase_master/ase/calculators/genericfileio.py", line 335, in __init__
    raise EnvironmentError(f'No configuration of {template.name}')
ase.calculators.calculator.EnvironmentError: No configuration of aims

Any Idea?

2

There have been some changes to calculator configuration in the master branch of ASE. For now the best option is to stop using ase_command= and create a configuration file following these directions:

https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html#calculator-configuration

Alternatively, I believe it is possible to pass binary and parallel_info arguments in a similar way to using aims_command; these would function as if they were in the config file documented above.

Be aware that this system is under development and may change again before the next release!

3

Thank you
I used config.ini and AIMS_SPECIES_DIR, and successfully ran FHI-aims combined with ASE. Now, I have a new problem. When SCF is converged, ASE tries to calculate the force, but it shows an error.
This is my python code:

from ase.io import read, write
from ase.calculators.aims import Aims
from ase.optimize import BFGS
from ase.io.trajectory import Trajectory

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

aims = Aims( xc='RPBE',
             sc_iter_limit=500,
            occupation_type=('gaussian','0.2'),
            charge_mix_param=0.4,
            n_max_pulay=10,
            sc_accuracy_etot=5e-5,
            relativistic=('atomic_zora','scalar'),
            sc_accuracy_eev=1e-2,
            sc_accuracy_rho=1e-4,
		parallel=True,
		parallel_info={'nprocs': 44},
            charge=0.0,
            spin='collinear',
            default_initial_moment=1.0,
            write_restart_geometry='.true.',
            compute_forces='.true.'
            )

comp.calc=aims
opt = BFGS(comp,logfile='z_forces_opt.log',trajectory='z_opt.traj')
opt.run(fmax=0.05)
write('z_opt.in',water,format='aims')

and this is error:

Traceback (most recent call last):
  File "/home/reza/runs/opt_bfgs.py", line 29, in <module>
    opt.run(fmax=0.05)
  File "/home/reza/ase_master/ase/optimize/optimize.py", line 429, in run
    return Dynamics.run(self, steps=steps)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/optimize/optimize.py", line 275, in run
    for converged in Dynamics.irun(self, steps=steps):
  File "/home/reza/ase_master/ase/optimize/optimize.py", line 225, in irun
    self.optimizable.get_forces()
  File "/home/reza/ase_master/ase/optimize/optimize.py", line 34, in get_forces
    return self.atoms.get_forces()
           ^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/atoms.py", line 812, in get_forces
    forces = self._calc.get_forces(self)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/calculators/abc.py", line 30, in get_forces
    return self.get_property('forces', atoms)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/calculators/calculator.py", line 537, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/home/reza/ase_master/ase/calculators/genericfileio.py", line 386, in calculate
    self.results = self.template.read_results(self.directory)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/calculators/aims.py", line 164, in read_results
    return read_aims_results(dst, index=-1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/utils/__init__.py", line 577, in iofunc
    obj = func(fd, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/io/aims.py", line 1704, in read_aims_results
    return chunks[index].results
           ^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/io/aims.py", line 1452, in results
    "eigenvalues": self.eigenvalues,
                   ^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/utils/__init__.py", line 678, in getter
    cache[name] = meth(self)
                  ^^^^^^^^^^
  File "/home/reza/ase_master/ase/io/aims.py", line 1572, in eigenvalues
return self._parse_eigenvalues()["eigenvalues"]
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/reza/ase_master/ase/utils/__init__.py", line 678, in getter
    cache[name] = meth(self)
                  ^^^^^^^^^^
  File "/home/reza/ase_master/ase/io/aims.py", line 1388, in _parse_eigenvalues
    assert len(kpt_inds) == len(occupation_block_start)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError

Any idea?