[ase-users] Help-minima-hopping

[Rafael Barros Barros]

 Dear ASE users,

I am a new user of ASE and I kindly ask for your help.
I am trying to perform a global minimization with minima hopping method and
Turbomol. However, the calculation is crashing.
The script I am using is as below.  Any help to solve this issue would be
greatly appreciated.

Looking forward to hearing from you,
Kind regards,
Rafael


____________________________________________________
from ase.io import read
from ase.io import write
from ase.optimize.minimahopping import MinimaHopping
from ase.calculators.turbomole import Turbomole
atoms = read('mol.xyz')

params = {
    'title': 'water',
    'task': 'geometry optimization',
    'use redundant internals': True,
    'basis set name': 'def2-SV(P)',
    'total charge': 0,
    'multiplicity': 1,
    'use dft': True,
    'density functional': 'b-p',
    'use resolution of identity': True,
    'ri memory': 1000,
    'force convergence': 0.01,
    'geometry iterations': 50,
    'maximum number of scf iterations': 100
}

calc = Turbomole(**params)
atoms.set_calculator(calc)

# Instantiate and run the minima hopping algorithm.
hop = MinimaHopping(atoms,
                    Ediff0=0.5,
                    T0=600.)
hop()
____________________________________________________

The output file looks like this:

__________________________________________
TM command: "define" successfully executed
TM command: "kdg" successfully executed
TM command: "kdg" successfully executed
TM command: "ridft" successfully executed
Traceback (most recent call last):
  File "minima.py", line 47, in <module>
    hop()
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/optimize/minimahopping.py",
line 58, in __call__
    self._startup()
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/optimize/minimahopping.py",
line 107, in _startup
    self._optimize()
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/optimize/minimahopping.py",
line 259, in _optimize
    opt.run(fmax=self._fmax)
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/optimize/optimize.py",
line 170, in run
    self.set_force_consistent()
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/optimize/optimize.py",
line 223, in set_force_consistent
    self.atoms.get_potential_energy(force_consistent=True)
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/atoms.py",
line 683, in get_potential_energy
    self, force_consistent=force_consistent)
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/calculators/turbomole.py",
line 1949, in get_potential_energy
    self.converged = self.read_convergence()
  File
"/apps/Hebbe/software/MPI/intel/2018.1.163-GCC-6.4.0-2.28/impi/2018.1.163/ASE/3.16.2-Python-3.6.4/lib/python3.6/site-packages/ase-3.16.2-py3.6.egg/ase/calculators/turbomole.py",
line 1300, in read_convergence
    raise RuntimeError('error during geometry optimization')
RuntimeError: error during geometry optimization
__________________________________________________

and the mol.xyz is:
13

O          1.89690       -0.00470        0.00000
N         -0.44610       -0.01170        0.00000
C         -1.64560       -0.83150        0.00000
C          0.81590       -0.58320        0.00000
C         -0.62110        1.43100        0.00000
H         -2.23160       -0.59960        0.89390
H         -1.39690       -1.89620        0.00000
H         -2.23150       -0.59970       -0.89410
H          0.77020       -1.68450        0.00000
H         -1.66551        1.66359        0.00000
H         -0.16332        1.84581       -0.87365
H         -0.16332        1.84581        0.87365
Ca         -1.85739        0.01164       -2.61402
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