[ase-users] error in vibrational properties calculations

ali seifi aseifi at gmail.com
Sun Apr 2 00:34:15 CEST 2017


Hi there,
 I am facing the following error in some of my calculations, using
"vibrations module"
Has anybody any idea that what would be the source of this error?
Many thanks,
Ali

Traceback (most recent call last):
  File "vib.py", line 83, in <module>
    energy = atoms.get_potential_energy() #gets energy from VASP OUTCAR
  File "/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/atoms.py",
line 640, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/vasp.py",
line 720, in get_potential_energy
    self.update(atoms)
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/vasp.py",
line 428, in update
    self.calculate(atoms)
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/vasp.py",
line 592, in calculate
    self.set_results(atoms)
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/vasp.py",
line 595, in set_results
    self.read(atoms)
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/general.py",
line 59, in read
    self.stress = self.read_stress()
  File
"/home/e/esargent/deluna/bin/python-ase-3.9.1.4567/ase/calculators/vasp.py",
line 792, in read_stress
    * 1e-1 * ase.units.GPa)
ValueError: invalid literal for float(): 15116.39640-24094.24073
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