pyiron_atomistics.vasp.structure.read_atoms

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pyiron_atomistics.vasp.structure.read_atoms#

pyiron_atomistics.vasp.structure.read_atoms(filename='CONTCAR', return_velocities=False, species_list=None, species_from_potcar=False)[source]#

Routine to read structural static from a POSCAR type file

Parameters:

  • filename (str) – Input filename

  • return_velocities (bool) – True if the predictor corrector velocities are read (only from MD output)

  • species_list (list/numpy.ndarray) – A list of the species (if not present in the POSCAR file or a POTCAR in the

  • directory) (same)

  • species_from_potcar (bool) – True if the species list should be read from the POTCAR file in the same directory

Returns:

The generated structure object

Return type:

pyiron.atomistics.structure.atoms.Atoms

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