[ase-users] Help-minima-hopping
Kondov, Ivan (SCC)
ivan.kondov at kit.edu
Tue Sep 11 21:40:22 CEST 2018
Dear Rafael,
everything seems to be correct but the only issue is with the geometry optimization mode. As far as I understand the minima hopping method, as implemented in ASE,
https://wiki.fysik.dtu.dk/ase/tutorials/minimahopping/minimahopping.html
requires only the energy and the forces from the calculator but not the locally optimized structure (nor the energy of the locally optimized structure). Please correct me if this is wrong.
The Turbomole calculator expects that the calculate() method is invoked first with task 'geometry optimization'. Otherwise, with the get_potential_energy() and get_forces() methods the convergence tests fail and this is exactly the error you get.
Here a modified parameters dictionary with which the calculation is running:
params = {
'title': 'water',
'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,
'scf iterations': 100
}
i.e. remove
'task': 'geometry optimization',
'use redundant internals': True,
'geometry iterations': 50,
and change
'maximum number of scf iterations': 100
to
'scf iterations': 100
Best regards,
Ivan
________________________________
Von: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> im Auftrag von Rafael Barros Barros via ase-users <ase-users at listserv.fysik.dtu.dk>
Gesendet: Donnerstag, 23. August 2018 16:38
An: ase-users at listserv.fysik.dtu.dk
Betreff: [ase-users] Help-minima-hopping
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<http://ase.io> import read
from ase.io<http://ase.io> import write
from ase.optimize.minimahopping import MinimaHopping
from ase.calculators.turbomole import Turbomole
atoms = read('mol.xyz<http://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<http://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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