[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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