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On phonon supercell creation with displacements, the displacement directions are set along axes.

This commit is contained in:
Atsushi Togo 2014-02-27 15:28:00 +09:00
parent 5238a24cad
commit e4a2657f62
1 changed files with 1 additions and 1 deletions
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2
anharmonic/phonon3/__init__.py
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@ -152,7 +152,7 @@ class Phono3py:
phonon_displacement_directions = get_least_displacements(
self._phonon_supercell_symmetry,
is_plusminus=is_plusminus,
is_diagonal=is_diagonal)
is_diagonal=False)
self._phonon_displacement_dataset = direction_to_displacement_fc2(
phonon_displacement_directions,
distance,